diff --git a/.DS_Store b/.DS_Store
new file mode 100644
index 0000000000000000000000000000000000000000..73ffe688ac35b9f1e74149678f46a8ae6582bb09
Binary files /dev/null and b/.DS_Store differ
diff --git a/.gitattributes b/.gitattributes
index a6344aac8c09253b3b630fb776ae94478aa0275b..4d33fabd795a833119085a10e6fce4a0b92b0c96 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -33,3 +33,20 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M1.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M2.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M3.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M4.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M5.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M6.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M7.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_M8.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_alkaline.png filter=lfs diff=lfs merge=lfs -text
+first_mut/figures/first_mut_structures.png filter=lfs diff=lfs merge=lfs -text
+second_mut/figures/second_mut_M1.png filter=lfs diff=lfs merge=lfs -text
+second_mut/figures/second_mut_M2.png filter=lfs diff=lfs merge=lfs -text
+second_mut/figures/second_mut_M3.png filter=lfs diff=lfs merge=lfs -text
+second_mut/figures/second_mut_M4.png filter=lfs diff=lfs merge=lfs -text
+second_mut/figures/second_mut_M5.png filter=lfs diff=lfs merge=lfs -text
+second_mut/figures/second_mut_structures.png filter=lfs diff=lfs merge=lfs -text
+seventh_mut/n10/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
diff --git a/ddg_proxy/ddg_proxy_n10_1jvt.csv b/ddg_proxy/ddg_proxy_n10_1jvt.csv
new file mode 100644
index 0000000000000000000000000000000000000000..bec8474e8f9ef37005a66fa51f340ac01ac695f3
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_1jvt.csv
@@ -0,0 +1,65 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
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+pseudo_1jvt_ep030_0_20.npz,10.0,262.2,11:Q>L;12:H>L;16:S>E;17:T>E;18:S>E;20:A>V;23:S>I;38:D>K;39:R>K;85:R>L;86:E>L;87:T>L;89:S>L;90:S>L;103:N>I;107:I>L;108:V>L;113:N>L;114:P>L;121:D>L;122:A>L;123:S>L;124:V>L,1.0,0.084,0.0215,3.897,-764973.9,-782412.4,17438.4,0.837,,
+pseudo_1jvt_ep032_0_20.npz,8.0,263.0,11:Q>L;12:H>L;16:S>E;17:T>E;18:S>E;20:A>V;23:S>I;38:D>K;39:R>K;85:R>E;86:E>L;87:T>L;89:S>L;90:S>L;103:N>I;107:I>L;108:V>L;113:N>L;114:P>L;121:D>L;122:A>L;123:S>L;124:V>L,1.0,0.1062,0.0212,5.003,-765281.8,-782411.9,17130.1,0.8,,
+pseudo_1jvt_ep033_0_20.npz,6.0,262.4,11:Q>L;12:H>L;16:S>E;17:T>E;18:S>E;20:A>V;23:S>I;38:D>K;39:R>K;85:R>E;86:E>L;87:T>L;89:S>L;90:S>L;103:N>I;106:I>L;107:I>L;108:V>L;113:N>L;114:P>L;121:D>L;122:A>L;123:S>L;124:V>L,1.0,0.0743,0.0206,3.607,-765377.6,-782521.5,17143.9,0.815,,
+pseudo_1jvt_ep035_0_20.npz,10.0,260.4,11:Q>L;12:H>L;13:M>L;16:S>E;17:T>E;18:S>E;20:A>V;23:S>I;38:D>K;39:R>K;85:R>E;86:E>L;87:T>L;89:S>L;90:S>L;103:N>I;106:I>L;107:I>L;108:V>L;113:N>L;114:P>L;121:D>L;122:A>L;123:S>L;124:V>L,1.0,0.1182,0.0215,5.484,-765299.8,-782412.4,17112.5,0.822,,
+pseudo_1jvt_ep036_0_20.npz,10.0,278.5,11:Q>L;12:H>L;13:M>L;16:S>E;17:T>E;18:S>E;20:A>V;23:S>I;38:D>K;39:R>K;85:R>E;87:T>L;89:S>L;90:S>L;103:N>I;106:I>L;107:I>L;108:V>L;113:N>L;114:P>L;121:D>L;122:A>L;123:S>L;124:V>L,1.0,0.066,0.0215,3.062,-765450.6,-782412.4,16961.7,0.807,,
+pseudo_1jvt_ep036_1_20.npz,10.0,278.5,11:Q>L;12:H>L;13:M>L;16:S>E;17:T>E;18:S>E;20:A>V;23:S>I;38:D>K;39:R>K;85:R>E;86:E>L;87:T>L;89:S>L;90:S>L;96:A>L;103:N>I;106:I>L;107:I>L;108:V>L;113:N>L;114:P>L;121:D>L;122:A>L;123:S>L;124:V>L,1.0,0.1214,0.0215,5.635,-764950.5,-782412.4,17461.8,0.828,,
+pseudo_1jvt_ep037_0_20.npz,6.03,260.0,11:Q>L;12:H>L;13:M>L;16:S>E;17:T>E;18:S>E;20:A>V;23:S>I;38:D>K;39:R>K;85:R>E;87:T>L;89:S>L;90:S>L;96:A>L;103:N>I;106:I>L;107:I>L;108:V>L;113:N>L;114:P>L;121:D>L;122:A>L;123:S>L;124:V>L,1.0,0.0799,0.0205,3.899,-765273.8,-782473.4,17199.5,0.82,,
diff --git a/ddg_proxy/ddg_proxy_n10_1jvt_report.txt b/ddg_proxy/ddg_proxy_n10_1jvt_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..acb97f91b83216afee738dff7c78188839388087
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_1jvt_report.txt
@@ -0,0 +1,6 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep*.npz
+评估 64 个存活体 | m5_ratio<1(比WT稳) 13/64 | 中位 m5_ratio 1.149
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  无
diff --git a/ddg_proxy/ddg_proxy_n10_6qqe.csv b/ddg_proxy/ddg_proxy_n10_6qqe.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ee6ee0e1e39de8a58e1155d05be596e33b6e6197
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_6qqe.csv
@@ -0,0 +1,77 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
+pseudo_6qqe_ep000_0_20.npz,10.0,299.6,103:N>L,1.0,0.1006,0.1434,0.702,-765671.0,-765508.4,-162.6,0.859,,
+pseudo_6qqe_ep000_1_20.npz,10.0,299.6,95:A>L;96:K>L,1.0,0.1125,0.1434,0.785,-765951.1,-765508.4,-442.7,0.865,,
+pseudo_6qqe_ep000_2_20.npz,10.0,299.6,83:L>C;84:L>C,1.0,0.1362,0.1434,0.95,-765962.9,-765508.4,-454.5,0.845,5.45,83-84:5.5
+pseudo_6qqe_ep000_3_20.npz,10.0,299.6,95:A>C,1.0,0.1104,0.1434,0.77,-765705.2,-765508.4,-196.8,0.855,,
+pseudo_6qqe_ep000_4_20.npz,10.0,299.6,73:R>I,1.0,0.1047,0.1434,0.73,-765861.6,-765508.4,-353.2,0.861,,
+pseudo_6qqe_ep001_0_20.npz,10.0,304.7,95:A>L;96:K>L;103:N>L,1.0,0.1152,0.1434,0.804,-766013.7,-765508.4,-505.3,0.853,,
+pseudo_6qqe_ep001_1_20.npz,10.0,304.7,72:S>I;103:N>L,1.0,0.1418,0.1434,0.989,-765478.5,-765508.4,29.9,0.861,,
+pseudo_6qqe_ep001_2_20.npz,10.0,304.7,93:N>C;95:A>C;103:N>L,1.0,0.0979,0.1434,0.683,-766017.3,-765508.4,-508.9,0.867,6.72,93-95:6.7
+pseudo_6qqe_ep001_3_20.npz,10.0,304.7,96:K>L;97:K>L;103:N>L,1.0,0.1085,0.1434,0.756,-765647.3,-765508.4,-138.8,0.853,,
+pseudo_6qqe_ep002_0_20.npz,10.0,301.2,93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0998,0.1434,0.696,-766102.4,-765508.4,-594.0,0.867,6.72,93-95:6.7
+pseudo_6qqe_ep002_1_20.npz,10.0,301.2,73:R>I;74:N>I;95:A>L;96:K>L;103:N>L,1.0,0.1,0.1434,0.697,-766006.4,-765508.4,-498.0,0.857,,
+pseudo_6qqe_ep002_2_20.npz,10.0,301.2,95:A>L;96:K>C;103:N>L,1.0,0.1324,0.1434,0.924,-766224.4,-765508.4,-716.0,0.849,,
+pseudo_6qqe_ep002_3_20.npz,10.0,301.2,82:A>C;84:L>C;95:A>L;96:K>L;103:N>L,1.0,0.0996,0.1434,0.695,-765979.4,-765508.4,-471.0,0.867,7.26,82-84:7.3
+pseudo_6qqe_ep003_0_20.npz,10.0,304.5,82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0994,0.1434,0.693,-766624.5,-765508.4,-1116.1,0.863,5.18,82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep003_1_20.npz,10.0,304.5,74:N>I;75:L>I;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.131,0.1434,0.913,-765904.1,-765508.4,-395.7,0.861,6.72,93-95:6.7
+pseudo_6qqe_ep003_2_20.npz,10.0,304.5,72:S>I;73:R>I;74:N>I;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0658,0.1434,0.459,-765982.8,-765508.4,-474.4,0.847,6.72,93-95:6.7
+pseudo_6qqe_ep003_3_20.npz,10.0,304.5,29:V>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.1178,0.1434,0.822,-766240.9,-765508.4,-732.5,0.857,6.72,29-93:18.9;29-95:13.0;93-95:6.7
+pseudo_6qqe_ep003_4_20.npz,10.0,304.5,73:R>I;74:N>I;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0595,0.1434,0.415,-765901.0,-765508.4,-392.6,0.861,6.72,93-95:6.7
+pseudo_6qqe_ep004_0_20.npz,10.0,297.9,81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0985,0.1434,0.687,-766462.5,-765508.4,-954.1,0.867,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep004_1_20.npz,10.0,297.9,73:R>I;74:N>I;75:L>I;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0627,0.1434,0.437,-766503.2,-765508.4,-994.8,0.843,5.18,82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep004_2_20.npz,10.0,297.9,73:R>I;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0625,0.1434,0.436,-766836.3,-765508.4,-1327.9,0.835,5.18,82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep004_3_20.npz,10.0,297.9,72:S>W;73:R>W;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;124:I>W,1.0,0.0667,0.1434,0.465,-798911.9,-765508.4,-33403.5,0.845,5.18,82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep005_0_20.npz,9.76,297.1,72:S>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;124:I>P,1.0,0.1014,0.0994,1.02,-766732.0,-765621.5,-1110.5,0.851,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep005_1_20.npz,9.76,297.1,73:R>I;74:N>I;75:L>I;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0648,0.0994,0.652,-766625.5,-765621.5,-1004.1,0.859,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep005_2_20.npz,9.76,297.1,72:S>I;73:R>I;74:N>I;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.0625,0.0994,0.629,-766414.2,-765621.5,-792.7,0.855,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep005_3_20.npz,9.76,297.1,77:N>C;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.1048,0.0994,1.055,-766784.2,-765621.5,-1162.7,0.843,5.18,77-81:13.2;77-82:9.0;77-83:12.6;77-93:8.2;77-95:13.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep005_4_20.npz,9.76,297.1,81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;121:Q>N,1.0,0.0976,0.0994,0.982,-766848.2,-765621.5,-1226.8,0.869,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep005_5_20.npz,9.76,297.1,72:S>W;74:N>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L,1.0,0.1205,0.0994,1.212,-766115.9,-765621.5,-494.4,0.843,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep006_0_20.npz,9.99,301.9,50:S>L;51:T>P;72:S>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;121:Q>N;124:I>P,1.0,0.1048,0.135,0.777,-766976.7,-765435.1,-1541.5,0.845,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep006_1_20.npz,9.99,301.9,72:S>W;73:R>I;74:N>I;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;124:I>P,1.0,0.0658,0.135,0.487,-766578.6,-765435.1,-1143.5,0.849,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep006_2_20.npz,9.99,301.9,72:S>W;73:R>I;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;124:I>P,1.0,0.0658,0.135,0.487,-767011.7,-765435.1,-1576.6,0.843,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep006_3_20.npz,9.99,301.9,72:S>W;73:R>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;124:I>P,1.0,0.1082,0.135,0.801,-798883.9,-765435.1,-33448.7,0.845,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep006_4_20.npz,9.99,301.9,32:A>P;72:S>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;119:D>P;124:I>P,1.0,0.107,0.135,0.793,-766670.8,-765435.1,-1235.7,0.833,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep006_5_20.npz,9.99,301.9,1:K>L;45:R>T;46:N>K;72:S>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;124:I>P,1.0,0.0864,0.135,0.64,-767014.7,-765435.1,-1579.6,0.851,5.18,81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep006_6_20.npz,9.99,301.9,2:V>C;72:S>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;124:I>P,1.0,0.1062,0.135,0.787,-766931.8,-765435.1,-1496.6,0.853,5.18,2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+pseudo_6qqe_ep007_0_20.npz,10.0,313.0,1:K>C;15:H>C;50:S>L;51:T>P;72:S>W;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>L;103:N>L;121:Q>N;124:I>P,1.0,0.0707,0.1434,0.493,-767808.2,-765508.4,-2299.8,0.831,5.18,1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
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+pseudo_6qqe_ep021_0_20.npz,6.36,330.0,1:K>C;2:V>C;13:K>C;15:H>C;39:N>H;45:R>K;46:N>K;50:S>L;51:T>P;56:L>H;57:Q>H;58:I>H;72:S>W;73:R>I;74:N>I;75:L>I;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>C;97:K>C;98:I>C;99:V>C;100:S>C;101:D>C;103:N>L;106:N>C;107:A>C;121:Q>N;124:I>N;125:R>N;128:R>N;129:L>N,1.0,0.0436,0.1438,0.303,-712652.3,-765398.8,52746.6,0.808,4.69,1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-101:24.1;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-101:28.4;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-101:22.7;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-101:17.4;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-101:21.5;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-101:17.2;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-101:16.1;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-101:14.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-101:10.8;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-101:10.3;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-101:7.3;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-101:5.8;98-106:10.6;98-107:5.0;99-100:5.3;99-101:7.0;99-106:10.5;99-107:6.7;100-101:5.6;100-106:12.1;100-107:9.1;101-106:7.9;101-107:5.3;106-107:5.9
+pseudo_6qqe_ep023_0_20.npz,2.0,315.4,1:K>C;2:V>C;13:K>C;14:R>N;15:H>C;39:N>H;45:R>K;46:N>K;50:S>L;51:T>P;56:L>H;57:Q>H;58:I>H;72:S>W;73:R>I;74:N>I;75:L>I;81:S>C;82:A>C;83:L>C;93:N>C;95:A>C;96:K>C;97:K>C;98:I>C;99:V>C;100:S>C;101:D>C;103:N>L;106:N>C;107:A>C;121:Q>N;124:I>N;125:R>N;128:R>N;129:L>N,1.0,0.416,0.4877,0.853,-712390.1,-765431.2,53041.1,0.802,4.69,1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-101:24.1;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-101:28.4;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-101:22.7;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-101:17.4;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-101:21.5;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-101:17.2;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-101:16.1;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-101:14.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-101:10.8;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-101:10.3;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-101:7.3;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-101:5.8;98-106:10.6;98-107:5.0;99-100:5.3;99-101:7.0;99-106:10.5;99-107:6.7;100-101:5.6;100-106:12.1;100-107:9.1;101-106:7.9;101-107:5.3;106-107:5.9
diff --git a/ddg_proxy/ddg_proxy_n10_6qqe_report.txt b/ddg_proxy/ddg_proxy_n10_6qqe_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..867a39047104c447aeabe3f45c9c6e568df96385
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_6qqe_report.txt
@@ -0,0 +1,67 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep*.npz
+评估 76 个存活体 | m5_ratio<1(比WT稳) 73/76 | 中位 m5_ratio 0.683
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  [STRONG] pseudo_6qqe_ep011_2_20.npz  SG-SG_min=3.10Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-103:26.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-103:29.5;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-103:20.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-103:25.3;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-103:21.6;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-103:19.2;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-103:19.0;93-106:20.1;93-107:14.6;95-96:5.2;95-103:14.5;95-106:14.8;95-107:9.4;96-103:15.4;96-106:16.1;96-107:11.4;103-106:3.1;103-107:5.4;106-107:5.9
+  [STRONG] pseudo_6qqe_ep014_3_20.npz  SG-SG_min=3.10Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-103:26.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-103:29.5;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-103:20.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-103:25.3;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-103:21.6;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-103:19.2;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-103:19.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-103:14.5;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-103:15.4;96-106:16.1;96-107:11.4;97-98:5.0;97-103:12.9;97-106:14.5;97-107:9.5;98-103:9.6;98-106:10.6;98-107:5.0;103-106:3.1;103-107:5.4;106-107:5.9
+  [STRONG] pseudo_6qqe_ep011_2_20.npz  SG-SG_min=3.10Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-103:26.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-103:29.5;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-103:20.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-103:25.3;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-103:21.6;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-103:19.2;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-103:19.0;93-106:20.1;93-107:14.6;95-96:5.2;95-103:14.5;95-106:14.8;95-107:9.4;96-103:15.4;96-106:16.1;96-107:11.4;103-106:3.1;103-107:5.4;106-107:5.9
+  [STRONG] pseudo_6qqe_ep014_3_20.npz  SG-SG_min=3.10Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-103:26.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-103:29.5;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-103:20.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-103:25.3;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-103:21.6;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-103:19.2;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-103:19.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-103:14.5;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-103:15.4;96-106:16.1;96-107:11.4;97-98:5.0;97-103:12.9;97-106:14.5;97-107:9.5;98-103:9.6;98-106:10.6;98-107:5.0;103-106:3.1;103-107:5.4;106-107:5.9
+  [CAND] pseudo_6qqe_ep015_2_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-106:14.5;97-107:9.5;98-99:4.7;98-106:10.6;98-107:5.0;99-106:10.5;99-107:6.7;106-107:5.9
+  [CAND] pseudo_6qqe_ep016_0_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-106:10.6;98-107:5.0;99-100:5.3;99-106:10.5;99-107:6.7;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep017_0_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-106:10.6;98-107:5.0;99-100:5.3;99-106:10.5;99-107:6.7;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep018_0_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-106:10.6;98-107:5.0;99-100:5.3;99-106:10.5;99-107:6.7;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep018_1_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-106:10.6;98-107:5.0;99-100:5.3;99-106:10.5;99-107:6.7;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep019_0_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-101:24.1;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-101:28.4;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-101:22.7;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-101:17.4;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-101:21.5;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-101:17.2;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-101:16.1;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-101:14.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-101:10.8;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-101:10.3;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-101:7.3;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-101:5.8;98-106:10.6;98-107:5.0;99-100:5.3;99-101:7.0;99-106:10.5;99-107:6.7;100-101:5.6;100-106:12.1;100-107:9.1;101-106:7.9;101-107:5.3;106-107:5.9
+  [CAND] pseudo_6qqe_ep020_0_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-101:24.1;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-101:28.4;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-101:22.7;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-101:17.4;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-101:21.5;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-101:17.2;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-101:16.1;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-101:14.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-101:10.8;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-101:10.3;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-101:7.3;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-101:5.8;98-106:10.6;98-107:5.0;99-100:5.3;99-101:7.0;99-106:10.5;99-107:6.7;100-101:5.6;100-106:12.1;100-107:9.1;101-106:7.9;101-107:5.3;106-107:5.9
+  [CAND] pseudo_6qqe_ep021_0_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-101:24.1;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-101:28.4;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-101:22.7;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-101:17.4;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-101:21.5;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-101:17.2;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-101:16.1;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-101:14.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-101:10.8;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-101:10.3;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-101:7.3;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-101:5.8;98-106:10.6;98-107:5.0;99-100:5.3;99-101:7.0;99-106:10.5;99-107:6.7;100-101:5.6;100-106:12.1;100-107:9.1;101-106:7.9;101-107:5.3;106-107:5.9
+  [CAND] pseudo_6qqe_ep023_0_20.npz  SG-SG_min=4.69Å  pairs=1-2:7.5;1-13:15.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-97:19.4;1-98:18.4;1-99:20.3;1-100:23.6;1-101:24.1;1-106:26.7;1-107:21.3;2-13:18.7;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-97:25.1;2-98:22.9;2-99:24.9;2-100:28.9;2-101:28.4;2-106:29.2;2-107:24.6;13-15:6.9;13-81:26.0;13-82:22.0;13-83:21.3;13-93:16.3;13-95:13.2;13-96:15.4;13-97:19.6;13-98:17.9;13-99:15.9;13-100:20.2;13-101:22.7;13-106:23.9;13-107:20.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-97:13.1;15-98:12.3;15-99:11.2;15-100:14.8;15-101:17.4;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-97:16.1;81-98:17.8;81-99:21.6;81-100:21.7;81-101:21.5;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-97:11.1;82-98:13.3;82-99:16.7;82-100:16.7;82-101:17.2;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-97:11.5;83-98:11.7;83-99:15.8;83-100:16.9;83-101:16.1;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-97:7.0;93-98:9.6;93-99:11.0;93-100:11.3;93-101:14.0;93-106:20.1;93-107:14.6;95-96:5.2;95-97:6.9;95-98:5.3;95-99:6.1;95-100:9.4;95-101:10.8;95-106:14.8;95-107:9.4;96-97:5.0;96-98:6.9;96-99:6.0;96-100:6.4;96-101:10.3;96-106:16.1;96-107:11.4;97-98:5.0;97-99:7.2;97-100:5.7;97-101:7.3;97-106:14.5;97-107:9.5;98-99:4.7;98-100:6.7;98-101:5.8;98-106:10.6;98-107:5.0;99-100:5.3;99-101:7.0;99-106:10.5;99-107:6.7;100-101:5.6;100-106:12.1;100-107:9.1;101-106:7.9;101-107:5.3;106-107:5.9
+  [CAND] pseudo_6qqe_ep013_1_20.npz  SG-SG_min=4.98Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-98:18.4;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-98:22.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-98:12.3;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-98:17.8;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-98:13.3;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-98:11.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-98:9.6;93-106:20.1;93-107:14.6;95-96:5.2;95-98:5.3;95-106:14.8;95-107:9.4;96-98:6.9;96-106:16.1;96-107:11.4;98-106:10.6;98-107:5.0;106-107:5.9
+  [CAND] pseudo_6qqe_ep014_1_20.npz  SG-SG_min=4.98Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-98:18.4;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-98:22.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-98:12.3;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-98:17.8;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-98:13.3;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-98:11.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-98:9.6;93-106:20.1;93-107:14.6;95-96:5.2;95-98:5.3;95-106:14.8;95-107:9.4;96-98:6.9;96-106:16.1;96-107:11.4;98-106:10.6;98-107:5.0;106-107:5.9
+  [CAND] pseudo_6qqe_ep016_2_20.npz  SG-SG_min=4.98Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-98:18.4;1-100:23.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-98:22.9;2-100:28.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-98:12.3;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-98:17.8;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-98:13.3;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-98:11.7;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-98:9.6;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-98:5.3;95-100:9.4;95-106:14.8;95-107:9.4;96-98:6.9;96-100:6.4;96-106:16.1;96-107:11.4;98-100:6.7;98-106:10.6;98-107:5.0;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep003_0_20.npz  SG-SG_min=5.18Å  pairs=82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep004_0_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep004_1_20.npz  SG-SG_min=5.18Å  pairs=82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep004_2_20.npz  SG-SG_min=5.18Å  pairs=82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep004_3_20.npz  SG-SG_min=5.18Å  pairs=82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep005_0_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep005_1_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep005_2_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep005_3_20.npz  SG-SG_min=5.18Å  pairs=77-81:13.2;77-82:9.0;77-83:12.6;77-93:8.2;77-95:13.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep005_4_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep005_5_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep006_0_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep006_1_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep006_2_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep006_3_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep006_4_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep006_5_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep006_6_20.npz  SG-SG_min=5.18Å  pairs=2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep007_0_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep007_1_20.npz  SG-SG_min=5.18Å  pairs=81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep008_0_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep008_1_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep008_2_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep008_3_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep009_0_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep009_1_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep009_2_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep009_3_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep009_4_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep010_0_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;83-93:10.0;83-95:11.1;83-96:13.7;93-95:6.7;93-96:5.8;95-96:5.2
+  [CAND] pseudo_6qqe_ep010_1_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep010_2_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;82-83:5.2;82-93:7.9;82-95:12.1;83-93:10.0;83-95:11.1;93-95:6.7
+  [CAND] pseudo_6qqe_ep010_3_20.npz  SG-SG_min=5.18Å  pairs=1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;83-93:10.0;83-95:11.1;83-96:13.7;93-95:6.7;93-96:5.8;95-96:5.2
+  [CAND] pseudo_6qqe_ep011_0_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;83-93:10.0;83-95:11.1;83-96:13.7;93-95:6.7;93-96:5.8;95-96:5.2
+  [CAND] pseudo_6qqe_ep011_1_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-99:20.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-99:24.9;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-99:11.2;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-99:21.6;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-99:16.7;83-93:10.0;83-95:11.1;83-96:13.7;83-99:15.8;93-95:6.7;93-96:5.8;93-99:11.0;95-96:5.2;95-99:6.1;96-99:6.0
+  [CAND] pseudo_6qqe_ep012_0_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-106:20.1;93-107:14.6;95-96:5.2;95-106:14.8;95-107:9.4;96-106:16.1;96-107:11.4;106-107:5.9
+  [CAND] pseudo_6qqe_ep013_0_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-106:20.1;93-107:14.6;95-96:5.2;95-106:14.8;95-107:9.4;96-106:16.1;96-107:11.4;106-107:5.9
+  [CAND] pseudo_6qqe_ep013_2_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-106:20.1;93-107:14.6;95-96:5.2;95-106:14.8;95-107:9.4;96-106:16.1;96-107:11.4;106-107:5.9
+  [CAND] pseudo_6qqe_ep014_0_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-106:20.1;93-107:14.6;95-96:5.2;95-106:14.8;95-107:9.4;96-106:16.1;96-107:11.4;106-107:5.9
+  [CAND] pseudo_6qqe_ep014_2_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-106:20.1;93-107:14.6;95-96:5.2;95-106:14.8;95-107:9.4;96-106:16.1;96-107:11.4;106-107:5.9
+  [CAND] pseudo_6qqe_ep015_0_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-100:23.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-100:28.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-100:9.4;95-106:14.8;95-107:9.4;96-100:6.4;96-106:16.1;96-107:11.4;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep015_1_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-106:20.1;93-107:14.6;95-96:5.2;95-106:14.8;95-107:9.4;96-106:16.1;96-107:11.4;106-107:5.9
+  [CAND] pseudo_6qqe_ep015_3_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-99:20.3;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-99:24.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-99:11.2;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-99:21.6;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-99:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-99:15.8;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-99:11.0;93-106:20.1;93-107:14.6;95-96:5.2;95-99:6.1;95-106:14.8;95-107:9.4;96-99:6.0;96-106:16.1;96-107:11.4;99-106:10.5;99-107:6.7;106-107:5.9
+  [CAND] pseudo_6qqe_ep016_1_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-99:20.3;1-100:23.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-99:24.9;2-100:28.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-99:11.2;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-99:21.6;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-99:16.7;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-99:15.8;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-99:11.0;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-99:6.1;95-100:9.4;95-106:14.8;95-107:9.4;96-99:6.0;96-100:6.4;96-106:16.1;96-107:11.4;99-100:5.3;99-106:10.5;99-107:6.7;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep016_3_20.npz  SG-SG_min=5.18Å  pairs=1-2:7.5;1-15:12.8;1-81:14.8;1-82:13.9;1-83:12.1;1-93:14.7;1-95:14.5;1-96:18.3;1-100:23.6;1-106:26.7;1-107:21.3;2-15:18.0;2-81:20.4;2-82:20.3;2-83:17.2;2-93:21.4;2-95:19.6;2-96:24.3;2-100:28.9;2-106:29.2;2-107:24.6;15-81:19.9;15-82:15.5;15-83:15.3;15-93:9.4;15-95:7.1;15-96:9.2;15-100:14.8;15-106:20.5;15-107:15.8;81-82:5.4;81-83:7.0;81-93:13.1;81-95:16.9;81-96:18.2;81-100:21.7;81-106:27.1;81-107:21.4;82-83:5.2;82-93:7.9;82-95:12.1;82-96:12.8;82-100:16.7;82-106:23.2;82-107:17.4;83-93:10.0;83-95:11.1;83-96:13.7;83-100:16.9;83-106:20.6;83-107:14.9;93-95:6.7;93-96:5.8;93-100:11.3;93-106:20.1;93-107:14.6;95-96:5.2;95-100:9.4;95-106:14.8;95-107:9.4;96-100:6.4;96-106:16.1;96-107:11.4;100-106:12.1;100-107:9.1;106-107:5.9
+  [CAND] pseudo_6qqe_ep000_2_20.npz  SG-SG_min=5.45Å  pairs=83-84:5.5
diff --git a/ddg_proxy/ddg_proxy_n10_7qf3.csv b/ddg_proxy/ddg_proxy_n10_7qf3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..6338e068d66be398214f2b12281bc7cd3b219649
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_7qf3.csv
@@ -0,0 +1,113 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
+pseudo_7qf3_ep000_0_20.npz,4.0,328.8,58:D>S,1.0,0.3412,0.3263,1.046,-820411.1,-820753.5,342.4,0.888,,
+pseudo_7qf3_ep000_1_20.npz,4.0,328.8,22:D>S,1.0,0.3732,0.3263,1.144,-820489.8,-820753.5,263.8,0.921,,
+pseudo_7qf3_ep000_2_20.npz,4.0,328.8,60:I>P,1.0,0.3025,0.3263,0.927,-821538.1,-820753.5,-784.6,0.888,,
+pseudo_7qf3_ep001_0_20.npz,7.31,315.8,22:D>S;58:D>S,1.0,0.048,0.0464,1.036,-805823.8,-806198.2,374.5,0.919,,
+pseudo_7qf3_ep001_1_20.npz,7.31,315.8,47:E>S;58:D>S,1.0,0.0463,0.0464,0.998,-806022.9,-806198.2,175.3,0.919,,
+pseudo_7qf3_ep001_2_20.npz,7.31,315.8,29:E>S;58:D>S,1.0,0.0464,0.0464,1.002,-805899.7,-806198.2,298.5,0.902,,
+pseudo_7qf3_ep001_3_20.npz,7.31,315.8,15:N>D;29:E>D;58:D>S,1.0,0.0488,0.0464,1.053,-805865.1,-806198.2,333.2,0.916,,
+pseudo_7qf3_ep002_0_20.npz,8.7,321.8,15:N>D;22:D>S;29:E>D;58:D>S,1.0,0.0483,0.0441,1.095,-805748.7,-806067.2,318.5,0.919,,
+pseudo_7qf3_ep002_1_20.npz,8.7,321.8,22:D>S;58:D>S;62:D>R;63:Q>R;116:L>R,1.0,0.0981,0.0441,2.225,-834151.9,-806067.2,-28084.7,0.924,,
+pseudo_7qf3_ep002_2_20.npz,8.7,321.8,22:D>S;47:E>S;58:D>S,1.0,0.0468,0.0441,1.061,-805887.2,-806067.2,180.0,0.9,,
+pseudo_7qf3_ep003_0_20.npz,8.93,321.5,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;116:L>R,1.0,0.0824,0.047,1.755,-834482.5,-806109.8,-28372.7,0.912,,
+pseudo_7qf3_ep003_1_20.npz,8.93,321.5,15:N>D;22:D>S;29:E>D;47:E>S;58:D>S,1.0,0.0449,0.047,0.956,-805783.8,-806109.8,326.1,0.881,,
+pseudo_7qf3_ep003_2_20.npz,8.93,321.5,15:N>D;22:D>S;29:E>D;36:L>P;58:D>S,1.0,0.0497,0.047,1.058,-805545.3,-806109.8,564.6,0.905,,
+pseudo_7qf3_ep003_3_20.npz,8.93,321.5,15:N>D;22:D>S;29:E>D;46:P>S;47:E>S;48:T>S;58:D>S,1.0,0.0445,0.047,0.948,-807481.9,-806109.8,-1372.1,0.9,,
+pseudo_7qf3_ep004_0_20.npz,2.0,306.4,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;116:L>R,1.0,0.4696,0.5376,0.874,-832984.7,-819882.9,-13101.8,0.897,,
+pseudo_7qf3_ep004_1_20.npz,2.0,306.4,15:N>D;22:D>S;29:E>D;36:L>P;58:D>S;62:D>R;116:L>R,1.0,0.525,0.5376,0.977,-833055.1,-819882.9,-13172.2,0.893,,
+pseudo_7qf3_ep004_2_20.npz,2.0,306.4,15:N>D;22:D>S;29:E>D;58:D>S;59:A>P;62:D>R;116:L>R,1.0,0.4922,0.5376,0.916,-832894.5,-819882.9,-13011.6,0.897,,
+pseudo_7qf3_ep004_3_20.npz,2.0,306.4,15:N>D;22:D>S;29:E>D;47:E>S;58:D>S;62:D>R;116:L>R,1.0,0.4501,0.5376,0.837,-833155.6,-819882.9,-13272.7,0.883,,
+pseudo_7qf3_ep004_4_20.npz,2.0,306.4,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;69:Q>K;116:L>R,1.0,0.5396,0.5376,1.004,-832554.3,-819882.9,-12671.4,0.895,,
+pseudo_7qf3_ep005_0_20.npz,3.38,319.9,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;116:L>V,1.0,0.4543,0.5157,0.881,-833066.2,-819961.4,-13104.8,0.881,,
+pseudo_7qf3_ep005_1_20.npz,3.38,319.9,15:N>D;22:D>S;29:E>D;58:D>S;59:A>P;62:D>R;63:Q>R;116:L>R,1.0,0.4873,0.5157,0.945,-832996.3,-819961.4,-13034.9,0.883,,
+pseudo_7qf3_ep005_2_20.npz,3.38,319.9,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;69:Q>K;116:L>R,1.0,0.458,0.5157,0.888,-832816.1,-819961.4,-12854.8,0.905,,
+pseudo_7qf3_ep005_3_20.npz,3.38,319.9,15:N>D;22:D>S;29:E>D;36:L>P;58:D>S;62:D>R;63:Q>R;116:L>R,1.0,0.4974,0.5157,0.965,-833195.1,-819961.4,-13233.7,0.89,,
+pseudo_7qf3_ep005_4_20.npz,3.38,319.9,15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;116:L>R,1.0,0.4905,0.5157,0.951,-833065.2,-819961.4,-13103.8,0.895,,
+pseudo_7qf3_ep005_5_20.npz,3.38,319.9,15:N>D;22:D>S;29:E>D;52:T>W;58:D>S;62:D>R;63:Q>R;116:L>R,1.0,0.4864,0.5157,0.943,-832770.5,-819961.4,-12809.1,0.876,,
+pseudo_7qf3_ep006_0_20.npz,7.17,325.0,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;69:Q>K;116:L>V,1.0,0.0538,0.0445,1.208,-834308.0,-805864.6,-28443.4,0.895,,
+pseudo_7qf3_ep006_1_20.npz,7.17,325.0,15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;116:L>V,1.0,0.0567,0.0445,1.273,-834813.0,-805864.6,-28948.4,0.897,,
+pseudo_7qf3_ep006_2_20.npz,7.17,325.0,15:N>D;22:D>S;29:E>D;36:L>P;58:D>S;62:D>R;63:Q>R;116:L>V,1.0,0.0563,0.0445,1.264,-834768.8,-805864.6,-28904.2,0.876,,
+pseudo_7qf3_ep006_3_20.npz,7.17,325.0,3:K>P;15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;116:L>V,1.0,0.056,0.0445,1.257,-834966.3,-805864.6,-29101.7,0.893,,
+pseudo_7qf3_ep006_4_20.npz,7.17,325.0,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;68:V>K;116:L>V,1.0,0.0712,0.0445,1.6,-834458.2,-805864.6,-28593.6,0.881,,
+pseudo_7qf3_ep007_0_20.npz,10.0,317.5,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0572,0.0445,1.286,-834083.0,-806074.4,-28008.6,0.89,,
+pseudo_7qf3_ep007_1_20.npz,10.0,317.5,15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;69:Q>K;116:L>V,1.0,0.0521,0.0445,1.171,-834453.9,-806074.4,-28379.5,0.897,,
+pseudo_7qf3_ep007_2_20.npz,10.0,317.5,14:D>N;15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;69:Q>K;116:L>V,1.0,0.0584,0.0445,1.312,-834052.2,-806074.4,-27977.7,0.883,,
+pseudo_7qf3_ep007_3_20.npz,10.0,317.5,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;69:Q>K;71:I>K;116:L>V,1.0,0.0537,0.0445,1.206,-834492.6,-806074.4,-28418.2,0.888,,
+pseudo_7qf3_ep008_0_20.npz,8.32,310.6,15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0668,0.0473,1.411,-834386.6,-806039.7,-28346.9,0.902,,
+pseudo_7qf3_ep008_1_20.npz,8.32,310.6,15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;71:I>K;116:L>V,1.0,0.0644,0.0473,1.362,-834392.0,-806039.7,-28352.4,0.885,,
+pseudo_7qf3_ep008_2_20.npz,8.32,310.6,9:D>K;10:P>K;15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;71:I>K;116:L>V,1.0,0.081,0.0473,1.712,-834113.4,-806039.7,-28073.8,0.883,,
+pseudo_7qf3_ep008_3_20.npz,8.32,310.6,8:T>K;15:N>D;22:D>S;29:E>D;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0675,0.0473,1.428,-834055.5,-806039.7,-28015.9,0.89,,
+pseudo_7qf3_ep008_4_20.npz,8.32,310.6,15:N>D;22:D>S;29:E>D;57:Q>K;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0683,0.0473,1.444,-834442.4,-806039.7,-28402.7,0.888,,
+pseudo_7qf3_ep009_0_20.npz,10.0,307.2,8:T>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0694,0.0445,1.559,-834195.7,-806074.4,-28121.2,0.883,,
+pseudo_7qf3_ep009_1_20.npz,10.0,307.2,15:N>D;22:D>S;29:E>D;43:L>I;57:Q>K;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0613,0.0445,1.377,-834546.8,-806074.4,-28472.4,0.878,,
+pseudo_7qf3_ep009_2_20.npz,10.0,307.2,15:N>D;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0675,0.0445,1.515,-834917.6,-806074.4,-28843.2,0.885,,
+pseudo_7qf3_ep009_3_20.npz,10.0,307.2,3:K>P;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0701,0.0445,1.574,-834630.9,-806074.4,-28556.5,0.897,,
+pseudo_7qf3_ep009_4_20.npz,10.0,307.2,15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;70:L>K;71:I>K;116:L>V,1.0,0.1017,0.0445,2.285,-834323.7,-806074.4,-28249.2,0.874,,
+pseudo_7qf3_ep010_0_20.npz,10.0,312.3,3:K>P;8:T>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0682,0.0445,1.532,-834322.2,-806074.4,-28247.7,0.895,,
+pseudo_7qf3_ep010_1_20.npz,10.0,312.3,8:T>K;15:N>D;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0744,0.0445,1.671,-834666.6,-806074.4,-28592.2,0.895,,
+pseudo_7qf3_ep010_2_20.npz,10.0,312.3,8:T>K;15:N>D;22:D>S;29:E>D;43:L>I;57:Q>K;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.06,0.0445,1.349,-834220.4,-806074.4,-28145.9,0.888,,
+pseudo_7qf3_ep010_3_20.npz,10.0,312.3,8:T>K;9:D>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.067,0.0445,1.504,-833689.3,-806074.4,-27614.9,0.907,,
+pseudo_7qf3_ep010_4_20.npz,10.0,312.3,8:T>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>K;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0741,0.0445,1.664,-833821.2,-806074.4,-27746.7,0.885,,
+pseudo_7qf3_ep011_0_20.npz,9.53,309.2,3:K>P;8:T>K;9:D>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0674,0.044,1.533,-834255.5,-806190.4,-28065.1,0.866,,
+pseudo_7qf3_ep011_1_20.npz,9.53,309.2,3:K>P;8:T>K;15:N>D;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.065,0.044,1.479,-834795.9,-806190.4,-28605.5,0.857,,
+pseudo_7qf3_ep011_2_20.npz,9.53,309.2,3:K>P;8:T>K;10:P>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0778,0.044,1.769,-834393.5,-806190.4,-28203.1,0.878,,
+pseudo_7qf3_ep011_3_20.npz,9.53,309.2,2:E>P;3:K>P;4:S>P;8:T>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0699,0.044,1.59,-833977.6,-806190.4,-27787.2,0.874,,
+pseudo_7qf3_ep012_0_20.npz,9.62,309.8,3:K>P;8:T>K;9:D>K;15:N>D;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0685,0.044,1.557,-834544.6,-806088.9,-28455.7,0.885,,
+pseudo_7qf3_ep012_1_20.npz,9.62,309.8,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0866,0.044,1.969,-834000.9,-806088.9,-27912.1,0.888,,
+pseudo_7qf3_ep012_2_20.npz,9.62,309.8,3:K>P;8:T>K;9:D>K;15:N>D;20:A>I;22:D>S;29:E>D;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0664,0.044,1.509,-834002.1,-806088.9,-27913.2,0.881,,
+pseudo_7qf3_ep013_0_20.npz,6.35,314.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0809,0.0443,1.827,-834703.7,-806089.1,-28614.6,0.874,,
+pseudo_7qf3_ep013_1_20.npz,6.35,314.0,3:K>P;8:T>K;9:D>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0726,0.0443,1.64,-834473.4,-806089.1,-28384.3,0.885,,
+pseudo_7qf3_ep014_0_20.npz,5.31,310.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0783,0.0469,1.669,-834573.4,-806120.4,-28452.9,0.881,,
+pseudo_7qf3_ep014_1_20.npz,5.31,310.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;67:T>K;68:V>K;69:Q>K;116:L>V,1.0,0.077,0.0469,1.64,-834464.2,-806120.4,-28343.8,0.857,,
+pseudo_7qf3_ep016_0_20.npz,8.0,321.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;116:L>V,1.0,0.0971,0.0439,2.21,-834514.7,-806036.2,-28478.5,0.869,,
+pseudo_7qf3_ep016_1_20.npz,8.0,321.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;116:L>V,1.0,0.0777,0.0439,1.77,-834341.6,-806036.2,-28305.4,0.871,,
+pseudo_7qf3_ep017_0_20.npz,4.62,305.4,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;116:L>V,1.0,0.0903,0.0434,2.083,-834486.4,-806015.7,-28470.7,0.859,,
+pseudo_7qf3_ep017_1_20.npz,4.62,305.4,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;102:V>C;116:L>V,1.0,0.0841,0.0434,1.94,-834723.0,-806015.7,-28707.3,0.881,11.40,82-102:11.4
+pseudo_7qf3_ep017_2_20.npz,4.62,305.4,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;43:L>I;58:D>C;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;116:L>V,1.0,0.0844,0.0434,1.946,-834624.0,-806015.7,-28608.3,0.862,15.78,58-82:15.8
+pseudo_7qf3_ep018_0_20.npz,2.69,282.3,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;102:V>C;116:L>V,1.0,0.474,0.5453,0.869,-833180.3,-820240.7,-12939.6,0.866,11.40,82-102:11.4
+pseudo_7qf3_ep018_1_20.npz,2.69,282.3,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;21:S>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>C;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;116:L>V,1.0,0.4621,0.5453,0.847,-833025.3,-820240.7,-12784.6,0.874,15.78,58-82:15.8
+pseudo_7qf3_ep018_2_20.npz,2.69,282.3,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;74:T>C;82:N>C;116:L>V,1.0,0.4727,0.5453,0.867,-833114.7,-820240.7,-12874.0,0.864,11.49,74-82:11.5
+pseudo_7qf3_ep018_3_20.npz,2.69,282.3,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>C;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;116:L>V,1.0,0.4853,0.5453,0.89,-833234.0,-820240.7,-12993.3,0.869,15.78,58-82:15.8
+pseudo_7qf3_ep019_0_20.npz,10.0,292.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;102:V>C;116:L>V,1.0,0.0813,0.0445,1.827,-835004.3,-806074.4,-28929.9,0.854,4.94,57-58:4.9;57-59:6.9;57-82:14.8;57-102:18.2;58-59:5.2;58-82:15.8;58-102:17.1;59-82:12.9;59-102:12.3;82-102:11.4
+pseudo_7qf3_ep019_1_20.npz,10.0,292.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;90:R>C;102:V>C;116:L>V,1.0,0.0734,0.0445,1.649,-835104.7,-806074.4,-29030.3,0.859,11.40,82-90:24.8;82-102:11.4;90-102:15.9
+pseudo_7qf3_ep019_2_20.npz,10.0,292.0,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;58:D>S;62:D>R;63:Q>R;68:V>K;69:Q>K;75:K>C;82:N>C;102:V>C;116:L>V,1.0,0.1045,0.0445,2.347,-835154.2,-806074.4,-29079.8,0.888,11.40,75-82:14.8;75-102:20.8;82-102:11.4
+pseudo_7qf3_ep020_0_20.npz,6.57,313.6,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;75:K>C;82:N>C;102:V>C;116:L>V,1.0,0.0818,0.0441,1.855,-835098.1,-806052.8,-29045.2,0.854,4.94,57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-102:18.2;58-59:5.2;58-75:28.4;58-82:15.8;58-102:17.1;59-75:25.1;59-82:12.9;59-102:12.3;75-82:14.8;75-102:20.8;82-102:11.4
+pseudo_7qf3_ep020_1_20.npz,6.57,313.6,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;90:R>C;102:V>C;116:L>V,1.0,0.0802,0.0441,1.819,-835114.4,-806052.8,-29061.5,0.883,4.94,57-58:4.9;57-59:6.9;57-82:14.8;57-90:21.3;57-102:18.2;58-59:5.2;58-82:15.8;58-90:19.1;58-102:17.1;59-82:12.9;59-90:15.7;59-102:12.3;82-90:24.8;82-102:11.4;90-102:15.9
+pseudo_7qf3_ep020_2_20.npz,6.57,313.6,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;89:M>C;90:R>C;102:V>C;116:L>V,1.0,0.0833,0.0441,1.889,-835316.9,-806052.8,-29264.0,0.842,4.94,57-58:4.9;57-59:6.9;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;58-59:5.2;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;82-89:19.8;82-90:24.8;82-102:11.4;89-90:7.4;89-102:11.5;90-102:15.9
+pseudo_7qf3_ep020_3_20.npz,6.57,313.6,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;82:N>C;89:M>C;102:V>C;116:L>V,1.0,0.0838,0.0441,1.9,-835015.8,-806052.8,-28962.9,0.869,4.94,57-58:4.9;57-59:6.9;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-82:15.8;58-89:18.4;58-102:17.1;59-82:12.9;59-89:13.8;59-102:12.3;82-89:19.8;82-102:11.4;89-102:11.5
+pseudo_7qf3_ep021_0_20.npz,10.0,325.2,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;75:K>C;82:N>C;89:M>C;102:V>C;116:L>V,1.0,0.0849,0.0445,1.906,-835485.3,-806074.4,-29410.9,0.85,4.94,57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;75-82:14.8;75-89:26.3;75-102:20.8;82-89:19.8;82-102:11.4;89-102:11.5
+pseudo_7qf3_ep021_1_20.npz,10.0,325.2,3:K>P;4:S>K;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;75:K>C;82:N>C;102:V>C;116:L>V,1.0,0.0752,0.0445,1.689,-834942.6,-806074.4,-28868.2,0.874,4.94,57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-102:18.2;58-59:5.2;58-75:28.4;58-82:15.8;58-102:17.1;59-75:25.1;59-82:12.9;59-102:12.3;75-82:14.8;75-102:20.8;82-102:11.4
+pseudo_7qf3_ep021_2_20.npz,10.0,325.2,3:K>P;8:T>K;9:D>K;10:P>K;15:N>D;20:A>I;22:D>S;29:E>D;38:R>I;39:N>I;43:L>I;57:Q>C;58:D>C;59:A>C;62:D>R;63:Q>R;68:V>K;69:Q>K;74:T>C;75:K>C;82:N>C;102:V>C;116:L>V,1.0,0.0922,0.0445,2.071,-835129.8,-806074.4,-29055.4,0.883,4.94,57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-102:18.2;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-102:17.1;59-74:23.6;59-75:25.1;59-82:12.9;59-102:12.3;74-75:5.8;74-82:11.5;74-102:19.6;75-82:14.8;75-102:20.8;82-102:11.4
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diff --git a/ddg_proxy/ddg_proxy_n10_7qf3_report.txt b/ddg_proxy/ddg_proxy_n10_7qf3_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d0c8bb3261a41e85aea0c5a8369c6ffd15ecca57
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_7qf3_report.txt
@@ -0,0 +1,46 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep*.npz
+评估 112 个存活体 | m5_ratio<1(比WT稳) 22/112 | 中位 m5_ratio 1.559
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  [CAND] pseudo_7qf3_ep019_0_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-82:14.8;57-102:18.2;58-59:5.2;58-82:15.8;58-102:17.1;59-82:12.9;59-102:12.3;82-102:11.4
+  [CAND] pseudo_7qf3_ep020_0_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-102:18.2;58-59:5.2;58-75:28.4;58-82:15.8;58-102:17.1;59-75:25.1;59-82:12.9;59-102:12.3;75-82:14.8;75-102:20.8;82-102:11.4
+  [CAND] pseudo_7qf3_ep020_1_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-82:14.8;57-90:21.3;57-102:18.2;58-59:5.2;58-82:15.8;58-90:19.1;58-102:17.1;59-82:12.9;59-90:15.7;59-102:12.3;82-90:24.8;82-102:11.4;90-102:15.9
+  [CAND] pseudo_7qf3_ep020_2_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;58-59:5.2;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;82-89:19.8;82-90:24.8;82-102:11.4;89-90:7.4;89-102:11.5;90-102:15.9
+  [CAND] pseudo_7qf3_ep020_3_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-82:15.8;58-89:18.4;58-102:17.1;59-82:12.9;59-89:13.8;59-102:12.3;82-89:19.8;82-102:11.4;89-102:11.5
+  [CAND] pseudo_7qf3_ep021_0_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;75-82:14.8;75-89:26.3;75-102:20.8;82-89:19.8;82-102:11.4;89-102:11.5
+  [CAND] pseudo_7qf3_ep021_1_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-102:18.2;58-59:5.2;58-75:28.4;58-82:15.8;58-102:17.1;59-75:25.1;59-82:12.9;59-102:12.3;75-82:14.8;75-102:20.8;82-102:11.4
+  [CAND] pseudo_7qf3_ep021_2_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-102:18.2;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-102:17.1;59-74:23.6;59-75:25.1;59-82:12.9;59-102:12.3;74-75:5.8;74-82:11.5;74-102:19.6;75-82:14.8;75-102:20.8;82-102:11.4
+  [CAND] pseudo_7qf3_ep022_0_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;75-82:14.8;75-89:26.3;75-102:20.8;82-89:19.8;82-102:11.4;89-102:11.5
+  [CAND] pseudo_7qf3_ep022_1_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;75-82:14.8;75-89:26.3;75-102:20.8;82-89:19.8;82-102:11.4;89-102:11.5
+  [CAND] pseudo_7qf3_ep022_2_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;57-116:18.1;58-59:5.2;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;58-116:16.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;59-116:19.0;75-82:14.8;75-89:26.3;75-102:20.8;75-116:31.5;82-89:19.8;82-102:11.4;82-116:18.2;89-102:11.5;89-116:31.8;102-116:24.4
+  [CAND] pseudo_7qf3_ep023_0_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;75-82:14.8;75-89:26.3;75-102:20.8;82-89:19.8;82-102:11.4;89-102:11.5
+  [CAND] pseudo_7qf3_ep023_1_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;74-116:26.9;75-82:14.8;75-89:26.3;75-102:20.8;75-116:31.5;82-89:19.8;82-102:11.4;82-116:18.2;89-102:11.5;89-116:31.8;102-116:24.4
+  [CAND] pseudo_7qf3_ep024_0_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;74-116:26.9;75-82:14.8;75-89:26.3;75-102:20.8;75-116:31.5;82-89:19.8;82-102:11.4;82-116:18.2;89-102:11.5;89-116:31.8;102-116:24.4
+  [CAND] pseudo_7qf3_ep024_1_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;75-82:14.8;75-89:26.3;75-102:20.8;82-89:19.8;82-102:11.4;89-102:11.5
+  [CAND] pseudo_7qf3_ep024_2_20.npz  SG-SG_min=4.94Å  pairs=3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-102:9.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;75-82:14.8;75-89:26.3;75-102:20.8;82-89:19.8;82-102:11.4;89-102:11.5
+  [CAND] pseudo_7qf3_ep025_0_20.npz  SG-SG_min=4.94Å  pairs=2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-116:34.4;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-116:18.2;89-90:7.4;89-102:11.5;89-116:31.8;90-102:15.9;90-116:33.1;102-116:24.4
+  [CAND] pseudo_7qf3_ep025_1_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;57-112:24.9;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;58-112:23.9;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;59-112:24.1;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;74-112:23.3;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-102:20.8;75-112:28.8;75-113:27.9;75-116:31.5;82-89:19.8;82-102:11.4;82-112:17.6;82-113:15.2;82-116:18.2;89-102:11.5;89-112:34.3;89-113:30.0;89-116:31.8;102-112:24.2;102-113:20.0;102-116:24.4;112-113:5.0;112-116:10.7;113-116:10.0
+  [CAND] pseudo_7qf3_ep025_2_20.npz  SG-SG_min=4.94Å  pairs=57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-102:18.2;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-102:17.1;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-102:12.3;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-102:19.6;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-102:20.8;75-113:27.9;75-116:31.5;82-89:19.8;82-102:11.4;82-113:15.2;82-116:18.2;89-102:11.5;89-113:30.0;89-116:31.8;102-113:20.0;102-116:24.4;113-116:10.0
+  [CAND] pseudo_7qf3_ep026_0_20.npz  SG-SG_min=4.94Å  pairs=2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-113:28.1;2-116:34.4;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-113:27.9;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-113:15.2;82-116:18.2;89-90:7.4;89-102:11.5;89-113:30.0;89-116:31.8;90-102:15.9;90-113:32.1;90-116:33.1;102-113:20.0;102-116:24.4;113-116:10.0
+  [CAND] pseudo_7qf3_ep026_1_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-116:18.2;89-90:7.4;89-102:11.5;89-116:31.8;90-102:15.9;90-116:33.1;102-116:24.4
+  [CAND] pseudo_7qf3_ep026_2_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-116:34.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-116:32.4;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-116:18.2;89-90:7.4;89-102:11.5;89-116:31.8;90-102:15.9;90-116:33.1;102-116:24.4
+  [CAND] pseudo_7qf3_ep027_0_20.npz  SG-SG_min=4.94Å  pairs=2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-116:34.4;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-116:33.1;102-112:24.2;102-113:20.0;102-116:24.4;112-113:5.0;112-116:10.7;113-116:10.0
+  [CAND] pseudo_7qf3_ep027_1_20.npz  SG-SG_min=4.94Å  pairs=2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-113:28.1;2-116:34.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-113:20.6;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-113:27.9;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-113:15.2;82-116:18.2;89-90:7.4;89-102:11.5;89-113:30.0;89-116:31.8;90-102:15.9;90-113:32.1;90-116:33.1;102-113:20.0;102-116:24.4;113-116:10.0
+  [CAND] pseudo_7qf3_ep027_2_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-113:28.1;2-116:34.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-113:26.5;3-116:32.4;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-113:27.9;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-113:15.2;82-116:18.2;89-90:7.4;89-102:11.5;89-113:30.0;89-116:31.8;90-102:15.9;90-113:32.1;90-116:33.1;102-113:20.0;102-116:24.4;113-116:10.0
+  [CAND] pseudo_7qf3_ep028_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-116:34.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-116:32.4;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-116:33.1;102-112:24.2;102-113:20.0;102-116:24.4;112-113:5.0;112-116:10.7;113-116:10.0
+  [CAND] pseudo_7qf3_ep028_1_20.npz  SG-SG_min=4.94Å  pairs=2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep029_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-116:33.1;102-112:24.2;102-113:20.0;102-116:24.4;112-113:5.0;112-116:10.7;113-116:10.0
+  [CAND] pseudo_7qf3_ep031_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep034_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep034_1_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep035_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep035_1_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep036_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep037_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep037_1_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep038_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep038_1_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep039_0_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep039_1_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
+  [CAND] pseudo_7qf3_ep039_2_20.npz  SG-SG_min=4.94Å  pairs=2-3:6.2;2-4:8.3;2-57:28.8;2-58:29.4;2-59:24.5;2-74:16.4;2-75:15.1;2-82:17.4;2-89:19.8;2-90:26.2;2-102:13.9;2-112:30.9;2-113:28.1;2-114:26.9;2-116:34.4;3-4:7.4;3-57:26.2;3-58:25.9;3-59:20.9;3-74:19.6;3-75:19.2;3-82:16.7;3-89:14.9;3-90:20.6;3-102:9.3;3-112:30.0;3-113:26.5;3-114:25.7;3-116:32.4;4-57:21.6;4-58:21.8;4-59:17.4;4-74:13.3;4-75:14.4;4-82:9.6;4-89:16.8;4-90:22.7;4-102:7.6;4-112:23.7;4-113:20.6;4-114:19.1;4-116:26.3;57-58:4.9;57-59:6.9;57-74:24.1;57-75:25.7;57-82:14.8;57-89:19.1;57-90:21.3;57-102:18.2;57-112:24.9;57-113:22.1;57-114:18.1;57-116:18.1;58-59:5.2;58-74:26.4;58-75:28.4;58-82:15.8;58-89:18.4;58-90:19.1;58-102:17.1;58-112:23.9;58-113:20.4;58-114:17.4;58-116:16.6;59-74:23.6;59-75:25.1;59-82:12.9;59-89:13.8;59-90:15.7;59-102:12.3;59-112:24.1;59-113:20.3;59-114:17.5;59-116:19.0;74-75:5.8;74-82:11.5;74-89:27.1;74-90:33.6;74-102:19.6;74-112:23.3;74-113:22.9;74-114:19.4;74-116:26.9;75-82:14.8;75-89:26.3;75-90:33.3;75-102:20.8;75-112:28.8;75-113:27.9;75-114:24.4;75-116:31.5;82-89:19.8;82-90:24.8;82-102:11.4;82-112:17.6;82-113:15.2;82-114:11.5;82-116:18.2;89-90:7.4;89-102:11.5;89-112:34.3;89-113:30.0;89-114:28.2;89-116:31.8;90-102:15.9;90-112:36.8;90-113:32.1;90-114:31.0;90-116:33.1;102-112:24.2;102-113:20.0;102-114:18.9;102-116:24.4;112-113:5.0;112-114:7.0;112-116:10.7;113-114:5.5;113-116:10.0;114-116:8.4
diff --git a/ddg_proxy/ddg_proxy_n10_8d8f.csv b/ddg_proxy/ddg_proxy_n10_8d8f.csv
new file mode 100644
index 0000000000000000000000000000000000000000..d386db12fa42074d8e1fa350c2fc35ad07b5786d
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_8d8f.csv
@@ -0,0 +1,95 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
+pseudo_8d8f_ep000_0_20.npz,8.98,320.1,93:N>E,1.0,0.0665,0.0679,0.98,-789479.5,-789422.4,-57.1,0.847,,
+pseudo_8d8f_ep000_1_20.npz,8.98,320.1,87:D>E,1.0,0.0659,0.0679,0.971,-808973.4,-789422.4,-19551.0,0.808,,
+pseudo_8d8f_ep000_2_20.npz,8.98,320.1,92:V>E,1.0,0.0664,0.0679,0.978,-789171.1,-789422.4,251.3,0.853,,
+pseudo_8d8f_ep000_3_20.npz,8.98,320.1,86:S>E,1.0,0.066,0.0679,0.973,-799252.3,-789422.4,-9829.8,0.855,,
+pseudo_8d8f_ep000_4_20.npz,8.98,320.1,85:S>E;86:S>E;87:D>E,1.0,0.0623,0.0679,0.918,-809103.9,-789422.4,-19681.5,0.839,,
+pseudo_8d8f_ep001_0_20.npz,2.03,306.1,93:N>E;103:N>C,1.0,0.4229,0.3872,1.092,-789038.2,-788972.8,-65.4,0.796,,
+pseudo_8d8f_ep001_1_20.npz,2.03,306.1,89:T>N;93:N>E,1.0,0.4122,0.3872,1.065,-789151.1,-788972.8,-178.3,0.827,,
+pseudo_8d8f_ep001_2_20.npz,2.03,306.1,92:V>E;93:N>E,1.0,0.4428,0.3872,1.144,-788871.5,-788972.8,101.2,0.825,,
+pseudo_8d8f_ep002_0_20.npz,4.32,304.6,89:T>N;93:N>E;103:N>C,1.0,0.063,0.0656,0.96,-789658.4,-789417.2,-241.2,0.829,,
+pseudo_8d8f_ep002_1_20.npz,4.32,304.6,92:V>E;93:N>E;103:N>C,1.0,0.0613,0.0656,0.935,-789333.2,-789417.2,84.1,0.833,,
+pseudo_8d8f_ep002_2_20.npz,4.32,304.6,7:E>D;93:N>E;103:N>C,1.0,0.0684,0.0656,1.043,-789699.6,-789417.2,-282.4,0.843,,
+pseudo_8d8f_ep002_3_20.npz,4.32,304.6,88:I>N;93:N>E;103:N>C,1.0,0.0643,0.0656,0.98,-789945.0,-789417.2,-527.7,0.847,,
+pseudo_8d8f_ep003_0_20.npz,5.3,309.4,7:E>D;89:T>N;93:N>E;103:N>C,1.0,0.0663,0.0679,0.976,-789694.0,-789294.7,-399.3,0.827,,
+pseudo_8d8f_ep003_1_20.npz,5.3,309.4,89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.059,0.0679,0.868,-789432.2,-789294.7,-137.5,0.829,,
+pseudo_8d8f_ep003_2_20.npz,5.3,309.4,5:R>W;89:T>N;93:N>E;103:N>C,1.0,0.0624,0.0679,0.919,-789719.2,-789294.7,-424.5,0.829,,
+pseudo_8d8f_ep003_3_20.npz,5.3,309.4,87:D>E;89:T>N;93:N>E;103:N>C,1.0,0.0651,0.0679,0.959,-808874.5,-789294.7,-19579.8,0.837,,
+pseudo_8d8f_ep004_0_20.npz,2.0,306.2,7:E>D;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.4522,0.4029,1.122,-789198.4,-788835.3,-363.1,0.833,,
+pseudo_8d8f_ep004_1_20.npz,2.0,306.2,7:E>D;87:D>E;89:T>N;93:N>E;103:N>C,1.0,0.4174,0.4029,1.036,-808276.7,-788835.3,-19441.3,0.841,,
+pseudo_8d8f_ep004_2_20.npz,2.0,306.2,5:R>W;7:E>D;89:T>N;93:N>E;103:N>C,1.0,0.4252,0.4029,1.055,-789355.8,-788835.3,-520.4,0.823,,
+pseudo_8d8f_ep004_3_20.npz,2.0,306.2,7:E>D;87:D>E;88:I>E;89:T>N;93:N>E;103:N>C,1.0,0.4527,0.4029,1.124,-808606.2,-788835.3,-19770.8,0.837,,
+pseudo_8d8f_ep004_4_20.npz,2.0,306.2,7:E>D;89:T>N;91:S>E;93:N>E;103:N>C,1.0,0.4373,0.4029,1.085,-789271.5,-788835.3,-436.2,0.812,,
+pseudo_8d8f_ep005_0_20.npz,9.75,303.9,7:E>D;87:D>E;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0648,0.0656,0.989,-809229.7,-789376.6,-19853.1,0.827,,
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+pseudo_8d8f_ep019_1_20.npz,10.0,268.8,2:V>D;7:E>N;8:L>N;9:A>N;21:R>N;25:L>W;29:V>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0706,0.0679,1.039,-808038.6,-789371.3,-18667.3,0.821,,
+pseudo_8d8f_ep019_2_20.npz,10.0,268.8,2:V>D;7:E>N;8:L>N;9:A>N;21:R>D;29:V>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0679,0.0679,1.001,-807975.4,-789371.3,-18604.1,0.812,,
+pseudo_8d8f_ep019_3_20.npz,10.0,268.8,2:V>D;7:E>N;8:L>N;9:A>N;21:R>N;29:V>E;37:N>W;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0672,0.0679,0.99,-807829.0,-789371.3,-18457.6,0.806,,
+pseudo_8d8f_ep019_4_20.npz,10.0,268.8,2:V>D;5:R>F;7:E>N;8:L>N;9:A>N;21:R>N;29:V>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0688,0.0679,1.014,-808026.0,-789371.3,-18654.7,0.81,,
+pseudo_8d8f_ep020_0_20.npz,10.0,287.5,2:V>D;7:E>N;8:L>N;9:A>N;21:R>N;25:L>W;29:V>E;37:N>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0677,0.0679,0.998,-807808.4,-789371.3,-18437.1,0.81,,
+pseudo_8d8f_ep020_1_20.npz,10.0,287.5,2:V>D;7:E>N;8:L>N;9:A>N;21:R>D;29:V>E;37:N>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0667,0.0679,0.983,-807790.4,-789371.3,-18419.1,0.802,,
+pseudo_8d8f_ep020_2_20.npz,10.0,287.5,2:V>D;5:R>F;7:E>N;8:L>N;9:A>N;21:R>N;29:V>E;37:N>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0652,0.0679,0.961,-807735.6,-789371.3,-18364.3,0.812,,
+pseudo_8d8f_ep021_0_20.npz,7.82,330.0,2:V>D;5:R>F;7:E>N;8:L>N;9:A>N;21:R>N;25:L>W;29:V>E;37:N>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.07,0.067,1.044,-807462.2,-789165.1,-18297.1,0.806,,
+pseudo_8d8f_ep021_1_20.npz,7.82,330.0,2:V>D;7:E>N;8:L>N;9:A>N;21:R>D;25:L>W;29:V>E;37:N>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0699,0.067,1.043,-807507.4,-789165.1,-18342.3,0.794,,
+pseudo_8d8f_ep021_2_20.npz,7.82,330.0,2:V>D;7:E>N;8:L>N;9:A>N;21:R>N;25:L>W;29:V>E;37:N>E;45:R>S;57:Q>D;77:N>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0718,0.067,1.072,-807525.2,-789165.1,-18360.1,0.804,,
+pseudo_8d8f_ep022_0_20.npz,8.88,299.7,2:V>D;5:R>F;7:E>N;8:L>N;9:A>N;21:R>D;25:L>W;29:V>E;37:N>E;45:R>S;57:Q>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0637,0.0668,0.953,-807816.0,-789502.7,-18313.4,0.792,,
+pseudo_8d8f_ep022_1_20.npz,8.88,299.7,2:V>D;5:R>F;7:E>N;8:L>N;9:A>N;21:R>N;25:L>W;29:V>E;37:N>E;45:R>S;57:Q>D;77:N>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0706,0.0668,1.056,-808036.9,-789502.7,-18534.2,0.782,,
+pseudo_8d8f_ep023_0_20.npz,4.3,309.1,2:V>D;5:R>F;7:E>N;8:L>N;9:A>N;21:R>D;25:L>W;29:V>E;37:N>E;45:R>S;57:Q>D;77:N>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.0607,0.0657,0.924,-807991.2,-789371.2,-18620.0,0.796,,
+pseudo_8d8f_ep024_0_20.npz,3.73,279.0,2:V>D;5:R>F;7:E>N;8:L>N;9:A>N;21:R>D;25:L>W;29:V>E;37:N>E;45:R>S;56:L>D;57:Q>D;77:N>D;87:D>E;88:I>N;89:T>N;92:V>E;93:N>E;103:N>C,1.0,0.5593,0.3935,1.421,-807203.3,-789191.2,-18012.1,0.776,,
diff --git a/ddg_proxy/ddg_proxy_n10_8d8f_report.txt b/ddg_proxy/ddg_proxy_n10_8d8f_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..74268fa0b2a9addce0ed008f755078812730b41f
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n10_8d8f_report.txt
@@ -0,0 +1,7 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep*.npz
+评估 94 个存活体 | m5_ratio<1(比WT稳) 55/94 | 中位 m5_ratio 0.988
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  [STRONG] pseudo_8d8f_ep009_4_20.npz  SG-SG_min=4.18Å  pairs=103-106:4.2
+  [STRONG] pseudo_8d8f_ep009_4_20.npz  SG-SG_min=4.18Å  pairs=103-106:4.2
diff --git a/ddg_proxy/ddg_proxy_n45000_1jvt.csv b/ddg_proxy/ddg_proxy_n45000_1jvt.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a8a5ee5ac885fa1b8b731787521448dfe609690b
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_1jvt.csv
@@ -0,0 +1,70 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
+pseudo_1jvt_ep000_0_20.npz,10.0,293.5,21:S>M,1.0,0.0218,0.0223,0.977,-782358.6,-782250.4,-108.2,0.865,,
+pseudo_1jvt_ep000_1_20.npz,10.0,293.5,21:S>V,1.0,0.0217,0.0223,0.97,-782319.2,-782250.4,-68.8,0.845,,
+pseudo_1jvt_ep000_2_20.npz,10.0,293.5,17:T>P;18:S>P,1.0,0.0225,0.0223,1.006,-782274.8,-782250.4,-24.3,0.876,,
+pseudo_1jvt_ep001_0_20.npz,10.0,286.0,17:T>P;21:S>M,1.0,0.0178,0.0223,0.797,-782388.7,-782250.4,-138.3,0.852,,
+pseudo_1jvt_ep001_1_20.npz,10.0,286.0,21:S>M;66:K>M;67:N>M,1.0,0.0216,0.0223,0.967,-782567.5,-782250.4,-317.0,0.871,,
+pseudo_1jvt_ep001_2_20.npz,10.0,286.0,21:S>M;109:A>V,1.0,0.0234,0.0223,1.046,-781991.5,-782250.4,258.9,0.854,,
+pseudo_1jvt_ep001_3_20.npz,10.0,286.0,21:S>M;103:N>V,1.0,0.0201,0.0223,0.902,-782241.8,-782250.4,8.7,0.858,,
+pseudo_1jvt_ep001_4_20.npz,10.0,286.0,21:S>M;109:A>P,1.0,0.0276,0.0223,1.237,-782405.7,-782250.4,-155.2,0.88,,
+pseudo_1jvt_ep002_0_20.npz,6.51,292.8,17:T>P;21:S>V;109:A>P,1.0,0.0266,0.0185,1.437,-782282.4,-782344.4,62.0,0.856,,
+pseudo_1jvt_ep002_1_20.npz,6.51,292.8,17:T>P;21:S>M;66:K>M,1.0,0.0223,0.0185,1.206,-782589.9,-782344.4,-245.5,0.871,,
+pseudo_1jvt_ep002_2_20.npz,6.51,292.8,17:T>P;21:S>M;109:A>V,1.0,0.023,0.0185,1.242,-782086.4,-782344.4,258.0,0.858,,
+pseudo_1jvt_ep002_3_20.npz,6.51,292.8,17:T>P;21:S>M;77:S>V,1.0,0.0203,0.0185,1.094,-782200.0,-782344.4,144.4,0.852,,
+pseudo_1jvt_ep002_4_20.npz,6.51,292.8,17:T>P;21:S>M;22:S>M;66:K>M,1.0,0.0231,0.0185,1.249,-782446.6,-782344.4,-102.2,0.863,,
+pseudo_1jvt_ep002_5_20.npz,6.51,292.8,17:T>P;21:S>M;109:A>W,1.0,0.0219,0.0185,1.182,-782621.9,-782344.4,-277.5,0.854,,
+pseudo_1jvt_ep003_0_20.npz,10.0,291.0,17:T>P;21:S>M;109:A>P,1.0,0.0265,0.0223,1.185,-782436.8,-782250.4,-186.4,0.85,,
+pseudo_1jvt_ep003_1_20.npz,10.0,291.0,17:T>P;21:S>V;66:K>M;109:A>P,1.0,0.0273,0.0223,1.223,-782651.5,-782250.4,-401.0,0.871,,
+pseudo_1jvt_ep003_2_20.npz,10.0,291.0,17:T>P;21:S>M;22:S>M;67:N>M;109:A>P,1.0,0.027,0.0223,1.209,-782143.5,-782250.4,107.0,0.848,,
+pseudo_1jvt_ep003_3_20.npz,10.0,291.0,17:T>P;21:S>M;108:V>W;109:A>W,1.0,0.0221,0.0223,0.992,-782544.5,-782250.4,-294.1,0.856,,
+pseudo_1jvt_ep004_0_20.npz,3.86,308.2,17:T>P;21:S>M;22:S>M;67:N>M;109:A>P,1.0,0.4083,0.3741,1.092,-781264.3,-781214.5,-49.8,0.848,,
+pseudo_1jvt_ep004_1_20.npz,3.86,308.2,17:T>P;21:S>M;108:V>W;109:A>W,1.0,0.4033,0.3741,1.078,-781572.8,-781214.5,-358.3,0.856,,
+pseudo_1jvt_ep004_2_20.npz,3.86,308.2,17:T>P;21:S>M;66:K>M;67:N>M;109:A>P,1.0,0.4034,0.3741,1.078,-781509.1,-781214.5,-294.6,0.856,,
+pseudo_1jvt_ep004_3_20.npz,3.86,308.2,17:T>P;21:S>M;22:S>M;109:A>P,1.0,0.4033,0.3741,1.078,-781182.9,-781214.5,31.7,0.856,,
+pseudo_1jvt_ep005_0_20.npz,10.0,315.4,17:T>P;21:S>M;22:S>M;50:S>G;67:N>M;109:A>P,1.0,0.0233,0.0223,1.046,-782172.6,-782250.4,77.9,0.837,,
+pseudo_1jvt_ep005_1_20.npz,10.0,315.4,17:T>P;21:S>M;22:S>M;67:N>M;108:V>W;109:A>P,1.0,0.0273,0.0223,1.223,-781936.1,-782250.4,314.3,0.848,,
+pseudo_1jvt_ep005_2_20.npz,10.0,315.4,17:T>P;21:S>M;22:S>M;67:N>M;108:V>W;109:A>W,1.0,0.0175,0.0223,0.783,-782119.3,-782250.4,131.2,0.843,,
+pseudo_1jvt_ep006_0_20.npz,9.22,324.8,17:T>P;21:S>M;22:S>M;50:S>G;67:N>M;108:V>W;109:A>W,1.0,0.0218,0.0231,0.945,-782354.3,-781942.4,-411.9,0.833,,
+pseudo_1jvt_ep006_1_20.npz,9.22,324.8,17:T>P;21:S>M;22:S>M;50:S>G;67:N>M;108:V>W;109:A>P,1.0,0.0254,0.0231,1.1,-782245.1,-781942.4,-302.7,0.858,,
+pseudo_1jvt_ep006_2_20.npz,9.22,324.8,17:T>P;18:S>L;21:S>M;22:S>M;50:S>G;67:N>M;109:A>P,1.0,0.027,0.0231,1.169,-782066.9,-781942.4,-124.5,0.848,,
+pseudo_1jvt_ep006_3_20.npz,9.22,324.8,16:S>L;17:T>L;18:S>L;21:S>M;22:S>M;50:S>G;67:N>M;109:A>P,1.0,0.0266,0.0231,1.151,-781980.5,-781942.4,-38.1,0.854,,
+pseudo_1jvt_ep006_4_20.npz,9.22,324.8,17:T>P;21:S>V;22:S>M;50:S>G;67:N>M;108:V>W;109:A>P,1.0,0.0261,0.0231,1.132,-782123.8,-781942.4,-181.4,0.865,,
+pseudo_1jvt_ep006_5_20.npz,9.22,324.8,17:T>P;21:S>M;22:S>M;49:E>G;50:S>G;67:N>M;109:A>H,1.0,0.0263,0.0231,1.139,-782051.0,-781942.4,-108.6,0.865,,
+pseudo_1jvt_ep007_0_20.npz,6.0,290.2,17:T>P;21:S>M;22:S>M;50:S>G;51:L>G;67:N>M;108:V>W;109:A>W,1.0,0.0199,0.0217,0.919,-783113.2,-782332.6,-780.6,0.811,,
+pseudo_1jvt_ep007_1_20.npz,6.0,290.2,17:T>P;21:S>M;22:S>M;49:E>Q;50:S>G;62:N>Q;63:V>Q;67:N>M;108:V>W;109:A>W,1.0,0.0219,0.0217,1.013,-782565.0,-782332.6,-232.4,0.843,,
+pseudo_1jvt_ep008_0_20.npz,4.0,311.8,17:T>P;21:S>M;22:S>M;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W,1.0,0.1767,0.1811,0.976,-782442.4,-781800.5,-641.9,0.824,,
+pseudo_1jvt_ep008_1_20.npz,4.0,311.8,17:T>P;21:S>M;22:S>M;49:E>G;50:S>G;51:L>G;67:N>M;108:V>W;109:A>W,1.0,0.1822,0.1811,1.006,-782631.9,-781800.5,-831.4,0.818,,
+pseudo_1jvt_ep008_2_20.npz,4.0,311.8,17:T>P;21:S>V;22:S>M;50:S>G;51:L>G;67:N>M;108:V>W;109:A>W,1.0,0.1956,0.1811,1.08,-782477.4,-781800.5,-676.9,0.809,,
+pseudo_1jvt_ep008_3_20.npz,4.0,311.8,17:T>P;21:S>M;22:S>M;50:S>G;51:L>G;67:N>M;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.1771,0.1811,0.978,-783009.1,-781800.5,-1208.6,0.818,,
+pseudo_1jvt_ep008_4_20.npz,4.0,311.8,17:T>P;21:S>M;22:S>M;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W,1.0,0.1525,0.1811,0.842,-782357.1,-781800.5,-556.6,0.822,,
+pseudo_1jvt_ep009_0_20.npz,7.5,288.2,17:T>P;21:S>M;22:S>M;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W,1.0,0.0187,0.0224,0.835,-782919.7,-782374.6,-545.1,0.822,,
+pseudo_1jvt_ep009_1_20.npz,7.5,288.2,17:T>P;21:S>M;22:S>M;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0249,0.0224,1.11,-783373.5,-782374.6,-998.9,0.805,,
+pseudo_1jvt_ep009_2_20.npz,7.5,288.2,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W,1.0,0.0231,0.0224,1.031,-782671.8,-782374.6,-297.2,0.818,,
+pseudo_1jvt_ep009_3_20.npz,7.5,288.2,17:T>P;21:S>M;22:S>M;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W;124:V>S,1.0,0.0198,0.0224,0.883,-783333.0,-782374.6,-958.4,0.82,,
+pseudo_1jvt_ep009_4_20.npz,7.5,288.2,17:T>P;21:S>M;22:S>M;50:S>G;51:L>G;61:K>Q;62:N>Q;67:N>M;108:V>W;109:A>W,1.0,0.0218,0.0224,0.97,-783409.2,-782374.6,-1034.6,0.796,,
+pseudo_1jvt_ep010_0_20.npz,10.0,264.0,17:T>P;21:S>M;22:S>M;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0186,0.0223,0.833,-783455.2,-782250.4,-1204.8,0.839,,
+pseudo_1jvt_ep010_1_20.npz,10.0,264.0,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W,1.0,0.0222,0.0223,0.992,-782911.3,-782250.4,-660.8,0.818,,
+pseudo_1jvt_ep011_0_20.npz,10.0,328.8,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0188,0.0223,0.841,-782663.1,-782250.4,-412.7,0.824,,
+pseudo_1jvt_ep011_1_20.npz,10.0,328.8,17:T>P;21:S>M;22:S>M;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;81:I>H;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0326,0.0223,1.459,-782998.0,-782250.4,-747.6,0.818,,
+pseudo_1jvt_ep012_0_20.npz,8.0,261.1,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;82:T>H;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0273,0.0217,1.254,-783183.7,-782542.6,-641.1,0.811,,
+pseudo_1jvt_ep012_1_20.npz,8.0,261.1,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;102:A>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0206,0.0217,0.949,-787729.2,-782542.6,-5186.6,0.828,,
+pseudo_1jvt_ep012_2_20.npz,8.0,261.1,17:T>P;21:S>M;22:S>M;42:P>K;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0823,0.0217,3.786,-783058.0,-782542.6,-515.4,0.79,,
+pseudo_1jvt_ep013_0_20.npz,10.0,314.5,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;82:T>H;101:Q>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0285,0.0223,1.275,-782845.9,-782250.4,-595.5,0.833,,
+pseudo_1jvt_ep013_1_20.npz,10.0,314.5,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;81:I>H;82:T>H;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0309,0.0223,1.384,-782633.4,-782250.4,-383.0,0.807,,
+pseudo_1jvt_ep014_0_20.npz,10.0,301.4,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;82:T>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0252,0.0223,1.126,-787110.5,-782250.4,-4860.1,0.794,,
+pseudo_1jvt_ep014_1_20.npz,10.0,301.4,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;81:I>H;82:T>H;101:Q>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0223,0.0223,0.997,-782750.6,-782250.4,-500.2,0.8,,
+pseudo_1jvt_ep014_2_20.npz,10.0,301.4,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;82:T>H;101:Q>Y;103:N>Y;108:V>W;109:A>W;122:A>S;123:S>K;124:V>S,1.0,0.0283,0.0223,1.269,-782504.3,-782250.4,-253.9,0.781,,
+pseudo_1jvt_ep014_3_20.npz,10.0,301.4,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;82:T>H;101:Q>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0364,0.0223,1.63,-783027.0,-782250.4,-776.6,0.805,,
+pseudo_1jvt_ep015_0_20.npz,5.86,314.0,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;82:T>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0407,0.0206,1.978,-787290.2,-782165.1,-5125.2,0.807,,
+pseudo_1jvt_ep015_1_20.npz,5.86,314.0,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>M;81:I>H;82:T>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0219,0.0206,1.067,-787315.1,-782165.1,-5150.1,0.818,,
+pseudo_1jvt_ep015_2_20.npz,5.86,314.0,17:T>P;21:S>M;22:S>M;42:P>K;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;82:T>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.106,0.0206,5.157,-787130.4,-782165.1,-4965.4,0.762,,
+pseudo_1jvt_ep016_0_20.npz,9.18,293.0,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;81:I>H;82:T>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.041,0.0226,1.818,-787471.9,-782227.1,-5244.8,0.818,,
+pseudo_1jvt_ep016_1_20.npz,9.18,293.0,17:T>P;21:S>M;22:S>M;42:P>K;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;82:T>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.1007,0.0226,4.461,-787279.7,-782227.1,-5052.6,0.762,,
+pseudo_1jvt_ep016_2_20.npz,9.18,293.0,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;81:I>H;82:T>H;83:D>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0458,0.0226,2.028,-787298.5,-782227.1,-5071.4,0.809,,
+pseudo_1jvt_ep017_0_20.npz,10.0,317.2,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;81:I>H;82:T>H;83:D>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0416,0.0223,1.865,-787119.6,-782250.4,-4869.2,0.809,,
+pseudo_1jvt_ep018_0_20.npz,10.0,327.7,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;62:N>Q;67:N>K;80:S>H;81:I>H;82:T>H;83:D>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.039,0.0223,1.748,-786763.6,-782250.4,-4513.2,0.798,,
+pseudo_1jvt_ep021_0_20.npz,9.47,330.0,17:T>P;21:S>M;22:S>M;43:V>K;49:E>G;50:S>G;51:L>G;54:V>H;55:Q>H;62:N>Q;67:N>K;80:S>H;81:I>H;82:T>H;83:D>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0534,0.0232,2.299,-786614.2,-781899.1,-4715.1,0.803,,
+pseudo_1jvt_ep022_0_20.npz,10.0,330.0,17:T>P;21:S>M;22:S>M;34:N>H;43:V>K;49:E>G;50:S>G;51:L>G;54:V>H;55:Q>H;62:N>Q;67:N>K;80:S>H;81:I>H;82:T>H;83:D>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0514,0.0223,2.302,-786153.3,-782250.4,-3902.9,0.79,,
+pseudo_1jvt_ep035_0_20.npz,10.0,325.6,17:T>P;21:S>M;22:S>M;34:N>H;43:V>H;49:E>G;50:S>G;51:L>G;54:V>H;55:Q>H;62:N>Q;67:N>K;80:S>H;81:I>H;82:T>H;83:D>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0557,0.0223,2.494,-786419.5,-782250.4,-4169.1,0.792,,
+pseudo_1jvt_ep036_0_20.npz,10.0,330.0,17:T>P;21:S>M;22:S>M;34:N>H;43:V>H;49:E>G;50:S>G;51:L>G;54:V>H;55:Q>H;62:N>Q;67:N>K;80:S>H;81:I>H;82:T>H;83:D>H;89:S>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0537,0.0223,2.404,-785877.7,-782250.4,-3627.3,0.742,,
+pseudo_1jvt_ep039_0_20.npz,10.0,330.0,17:T>P;21:S>M;22:S>M;34:N>H;43:V>H;49:E>G;50:S>G;51:L>G;54:V>H;55:Q>H;62:N>Q;67:N>K;80:S>H;81:I>H;82:T>H;83:D>H;89:S>H;90:S>H;101:Q>Y;102:A>Y;103:N>Y;108:V>W;109:A>W;122:A>S;124:V>S,1.0,0.0678,0.0223,3.038,-785736.0,-782250.4,-3485.6,0.779,,
diff --git a/ddg_proxy/ddg_proxy_n45000_1jvt_report.txt b/ddg_proxy/ddg_proxy_n45000_1jvt_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2313c5e9b8fe92536bb7299b31804d510ab85519
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_1jvt_report.txt
@@ -0,0 +1,6 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n45000/pseudo_labels/pseudo_1jvt_ep*.npz
+评估 69 个存活体 | m5_ratio<1(比WT稳) 20/69 | 中位 m5_ratio 1.110
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  无
diff --git a/ddg_proxy/ddg_proxy_n45000_6qqe.csv b/ddg_proxy/ddg_proxy_n45000_6qqe.csv
new file mode 100644
index 0000000000000000000000000000000000000000..b76a7cb8f2f63efb721d3215eab52fc51ec18409
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_6qqe.csv
@@ -0,0 +1,44 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
+pseudo_6qqe_ep000_0_20.npz,9.07,297.0,110:A>H,1.0,0.1254,0.1319,0.951,-765419.4,-765659.9,240.5,0.857,,
+pseudo_6qqe_ep000_1_20.npz,9.07,297.0,33:K>H,1.0,0.1194,0.1319,0.906,-765676.0,-765659.9,-16.1,0.855,,
+pseudo_6qqe_ep001_0_20.npz,2.08,307.7,109:V>G;110:A>H,1.0,0.4317,0.4414,0.978,-765498.7,-765097.5,-401.2,0.857,,
+pseudo_6qqe_ep003_0_20.npz,2.73,330.0,33:K>W;109:V>G;110:A>H,1.0,0.4466,0.4136,1.08,-765056.3,-764697.3,-359.0,0.849,,
+pseudo_6qqe_ep003_1_20.npz,2.73,330.0,39:N>W;109:V>G;110:A>H,1.0,0.4473,0.4136,1.082,-764796.5,-764697.3,-99.2,0.853,,
+pseudo_6qqe_ep004_0_20.npz,2.0,330.0,33:K>W;47:T>W;109:V>G;110:A>H,1.0,0.4736,0.4724,1.002,-816914.8,-764898.6,-52016.2,0.843,,
+pseudo_6qqe_ep004_1_20.npz,2.0,330.0,33:K>W;47:T>W;48:D>W;109:V>G;110:A>H,1.0,0.433,0.4724,0.917,-816215.5,-764898.6,-51316.9,0.859,,
+pseudo_6qqe_ep004_2_20.npz,2.0,330.0,33:K>W;109:V>G;110:A>W,1.0,0.4364,0.4724,0.924,-765006.2,-764898.6,-107.6,0.841,,
+pseudo_6qqe_ep005_0_20.npz,2.0,329.8,33:K>W;47:T>W;48:D>W;109:V>G;110:A>H,1.0,0.4298,0.4724,0.91,-816209.1,-764898.6,-51310.6,0.859,,
+pseudo_6qqe_ep005_1_20.npz,2.0,329.8,17:L>W;33:K>W;47:T>W;109:V>G;110:A>H,1.0,0.456,0.4724,0.965,-816932.6,-764898.6,-52034.0,0.849,,
+pseudo_6qqe_ep005_2_20.npz,2.0,329.8,33:K>W;47:T>W;109:V>G;110:A>W,1.0,0.4822,0.4724,1.021,-816662.1,-764898.6,-51763.5,0.845,,
+pseudo_6qqe_ep006_0_20.npz,4.0,330.0,33:K>W;47:T>W;48:D>W;50:S>W;109:V>G;110:A>H,1.0,0.222,0.1767,1.256,-816264.8,-765200.3,-51064.5,0.867,,
+pseudo_6qqe_ep006_1_20.npz,4.0,330.0,17:L>W;33:K>W;47:T>W;48:D>W;109:V>G;110:A>H,1.0,0.1617,0.1767,0.915,-816727.5,-765200.3,-51527.2,0.847,,
+pseudo_6qqe_ep007_0_20.npz,4.0,326.3,17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;109:V>G;110:A>H,1.0,0.2339,0.1767,1.324,-816370.8,-765200.3,-51170.6,0.845,,
+pseudo_6qqe_ep008_0_20.npz,2.0,324.9,17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;109:V>G;110:A>W,1.0,0.4675,0.4724,0.989,-815677.3,-764898.6,-50778.7,0.831,,
+pseudo_6qqe_ep009_0_20.npz,2.0,284.0,8:L>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;109:V>G;110:A>W,1.0,0.4654,0.4724,0.985,-816038.4,-764898.6,-51139.8,0.837,,
+pseudo_6qqe_ep011_0_20.npz,6.0,330.0,8:L>W;9:A>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;109:V>G;110:A>W,1.0,0.1626,0.1443,1.127,-816400.3,-765424.8,-50975.6,0.841,,
+pseudo_6qqe_ep011_1_20.npz,6.0,330.0,8:L>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;91:S>W;92:V>W;109:V>G;110:A>W,1.0,0.1486,0.1443,1.03,-816070.7,-765424.8,-50645.9,0.821,,
+pseudo_6qqe_ep012_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;91:S>W;109:V>G;110:A>W,1.0,0.4999,0.4724,1.058,-815408.4,-764898.6,-50509.8,0.782,,
+pseudo_6qqe_ep012_1_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;33:K>W;37:N>W;39:N>W;47:T>W;48:D>W;50:S>W;109:V>G;110:A>W,1.0,0.4999,0.4724,1.058,-815102.5,-764898.6,-50203.9,0.796,,
+pseudo_6qqe_ep013_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;91:S>W;92:V>W;109:V>G;110:A>W,1.0,0.4758,0.4724,1.007,-815625.8,-764898.6,-50727.2,0.784,,
+pseudo_6qqe_ep013_1_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;72:S>W;90:A>W;91:S>W;109:V>G;110:A>W,1.0,0.4621,0.4724,0.978,-815001.4,-764898.6,-50102.8,0.804,,
+pseudo_6qqe_ep013_2_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;90:A>W;91:S>W;109:V>G;110:A>W,1.0,0.4999,0.4724,1.058,-815236.5,-764898.6,-50337.9,0.784,,
+pseudo_6qqe_ep014_0_20.npz,6.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;47:T>W;48:D>W;50:S>W;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W,1.0,0.1581,0.1443,1.096,-816319.2,-765424.8,-50894.5,0.798,,
+pseudo_6qqe_ep014_1_20.npz,6.0,330.0,8:L>W;9:A>W;17:L>W;33:K>W;47:T>W;48:D>W;50:S>W;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W,1.0,0.1439,0.1443,0.997,-815952.3,-765424.8,-50527.5,0.784,,
+pseudo_6qqe_ep015_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;72:S>W;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W,1.0,0.4844,0.4724,1.025,-815219.7,-764898.6,-50321.1,0.75,,
+pseudo_6qqe_ep016_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W,1.0,0.4328,0.4724,0.916,-820044.4,-764898.6,-55145.8,0.732,,
+pseudo_6qqe_ep023_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.5015,0.4724,1.062,-819323.3,-764898.6,-54424.7,0.738,,
+pseudo_6qqe_ep025_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.5015,0.4724,1.062,-818458.5,-764898.6,-53559.9,0.734,,
+pseudo_6qqe_ep025_1_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.503,0.4724,1.065,-818078.3,-764898.6,-53179.7,0.746,,
+pseudo_6qqe_ep025_2_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;72:S>W;73:R>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.4744,0.4724,1.004,-848959.4,-764898.6,-84060.8,0.742,,
+pseudo_6qqe_ep026_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.4309,0.4724,0.912,-818294.2,-764898.6,-53395.6,0.74,,
+pseudo_6qqe_ep026_1_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;107:A>G;109:V>G;110:A>W;116:K>W,1.0,0.5015,0.4724,1.062,-818894.7,-764898.6,-53996.1,0.734,,
+pseudo_6qqe_ep027_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;69:T>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.4668,0.4724,0.988,-818012.2,-764898.6,-53113.6,0.75,,
+pseudo_6qqe_ep028_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;69:T>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.4499,0.4724,0.952,-817697.8,-764898.6,-52799.2,0.716,,
+pseudo_6qqe_ep028_1_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;69:T>W;72:S>W;75:L>Y;81:S>K;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.4528,0.4724,0.958,-848526.1,-764898.6,-83627.5,0.675,,
+pseudo_6qqe_ep028_2_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;69:T>W;72:S>W;75:L>Y;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W;118:T>Y,1.0,0.5032,0.4724,1.065,-838325.3,-764898.6,-73426.7,0.704,,
+pseudo_6qqe_ep031_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;69:T>W;72:S>W;75:L>Y;81:S>K;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.4713,0.4724,0.998,-848486.4,-764898.6,-83587.8,0.732,,
+pseudo_6qqe_ep032_0_20.npz,2.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;69:T>W;72:S>W;75:L>Y;81:S>K;82:A>K;90:A>W;91:S>W;92:V>W;109:V>G;110:A>W;116:K>W,1.0,0.5052,0.4724,1.069,-848378.7,-764898.6,-83480.1,0.72,,
+pseudo_6qqe_ep033_0_20.npz,4.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;69:T>W;72:S>W;75:L>Y;81:S>K;82:A>K;90:A>W;91:S>W;92:V>W;107:A>G;109:V>G;110:A>W;116:K>W;118:T>Y,1.0,0.3235,0.1767,1.831,-866103.1,-765200.3,-100902.9,0.72,,
+pseudo_6qqe_ep033_1_20.npz,4.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;69:T>W;72:S>W;75:L>Y;81:S>K;82:A>K;90:A>W;91:S>W;92:V>W;107:A>G;109:V>G;110:A>W;116:K>W,1.0,0.3017,0.1767,1.707,-848599.4,-765200.3,-83399.2,0.704,,
+pseudo_6qqe_ep039_0_20.npz,8.0,330.0,8:L>W;9:A>W;17:L>W;21:R>S;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;69:T>W;72:S>W;75:L>Y;81:S>K;82:A>K;90:A>W;91:S>W;92:V>W;107:A>G;109:V>G;110:A>W;116:K>W;118:T>Y,1.0,0.2705,0.1361,1.988,-866856.6,-765380.2,-101476.4,0.712,,
+pseudo_6qqe_ep039_1_20.npz,8.0,330.0,8:L>W;9:A>W;17:L>W;25:L>Y;33:K>W;39:N>W;47:T>W;48:D>W;50:S>W;65:N>W;66:D>W;68:R>W;69:T>W;72:S>W;75:L>Y;81:S>K;82:A>K;90:A>W;91:S>W;92:V>W;103:N>W;107:A>G;109:V>G;110:A>W;116:K>W;118:T>Y,1.0,0.2556,0.1361,1.879,-865928.8,-765380.2,-100548.6,0.726,,
diff --git a/ddg_proxy/ddg_proxy_n45000_6qqe_report.txt b/ddg_proxy/ddg_proxy_n45000_6qqe_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..66bd1928870ab699b92d2ccd6b15f530ef3b5933
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_6qqe_report.txt
@@ -0,0 +1,6 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep*.npz
+评估 43 个存活体 | m5_ratio<1(比WT稳) 18/43 | 中位 m5_ratio 1.021
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  无
diff --git a/ddg_proxy/ddg_proxy_n45000_7qf3.csv b/ddg_proxy/ddg_proxy_n45000_7qf3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2ff63035be4966d475932f86dbe5cd01c0d7bab3
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_7qf3.csv
@@ -0,0 +1,106 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
+pseudo_7qf3_ep000_0_20.npz,5.58,296.5,50:Q>W,1.0,0.0443,0.0446,0.993,-806048.4,-806114.9,66.5,0.9,,
+pseudo_7qf3_ep000_1_20.npz,5.58,296.5,50:Q>W;64:R>W,1.0,0.0471,0.0446,1.056,-806103.3,-806114.9,11.6,0.909,,
+pseudo_7qf3_ep000_2_20.npz,5.58,296.5,109:I>V;110:P>V;111:N>V,1.0,0.0448,0.0446,1.004,-806406.5,-806114.9,-291.6,0.907,,
+pseudo_7qf3_ep000_3_20.npz,5.58,296.5,110:P>V,1.0,0.0458,0.0446,1.028,-806130.2,-806114.9,-15.3,0.914,,
+pseudo_7qf3_ep000_4_20.npz,5.58,296.5,111:N>V,1.0,0.0436,0.0446,0.978,-806156.2,-806114.9,-41.3,0.905,,
+pseudo_7qf3_ep001_0_20.npz,5.57,288.8,18:I>V;50:Q>W;110:P>V,1.0,0.0443,0.0448,0.989,-806188.1,-806230.4,42.4,0.907,,
+pseudo_7qf3_ep001_1_20.npz,5.57,288.8,50:Q>W;51:A>W,1.0,0.0452,0.0448,1.009,-805870.6,-806230.4,359.8,0.897,,
+pseudo_7qf3_ep001_2_20.npz,5.57,288.8,50:Q>W;110:P>V;111:N>V,1.0,0.0444,0.0448,0.991,-805867.7,-806230.4,362.7,0.895,,
+pseudo_7qf3_ep001_3_20.npz,5.57,288.8,49:D>W;50:Q>W;51:A>W,1.0,0.0482,0.0448,1.076,-805530.0,-806230.4,700.5,0.902,,
+pseudo_7qf3_ep001_4_20.npz,5.57,288.8,50:Q>W;111:N>V,1.0,0.0464,0.0448,1.036,-806130.5,-806230.4,99.9,0.905,,
+pseudo_7qf3_ep002_0_20.npz,5.87,296.6,18:I>V;50:Q>W;64:R>W;110:P>V,1.0,0.045,0.0475,0.948,-806100.7,-806255.0,154.3,0.897,,
+pseudo_7qf3_ep002_1_20.npz,5.87,296.6,17:I>V;18:I>V;50:Q>W;110:P>V,1.0,0.0442,0.0475,0.93,-806252.2,-806255.0,2.8,0.897,,
+pseudo_7qf3_ep002_2_20.npz,5.87,296.6,18:I>V;50:Q>W;110:P>V;111:N>V,1.0,0.0477,0.0475,1.005,-806070.7,-806255.0,184.3,0.895,,
+pseudo_7qf3_ep002_3_20.npz,5.87,296.6,18:I>V;49:D>W;50:Q>W;51:A>W;110:P>V,1.0,0.0469,0.0475,0.987,-805575.3,-806255.0,679.7,0.921,,
+pseudo_7qf3_ep003_0_20.npz,2.0,286.8,18:I>V;50:Q>W;51:A>W;64:R>W;110:P>V,1.0,0.5591,0.5568,1.004,-819720.8,-820100.8,380.0,0.912,,
+pseudo_7qf3_ep003_1_20.npz,2.0,286.8,17:I>V;18:I>V;50:Q>W;64:R>W;110:P>V,1.0,0.5537,0.5568,0.994,-820125.3,-820100.8,-24.5,0.905,,
+pseudo_7qf3_ep003_2_20.npz,2.0,286.8,18:I>V;49:D>W;50:Q>W;64:R>W;110:P>V,1.0,0.5257,0.5568,0.944,-819960.3,-820100.8,140.6,0.914,,
+pseudo_7qf3_ep003_3_20.npz,2.0,286.8,18:I>V;50:Q>W;64:R>W;66:I>W;110:P>V,1.0,0.5702,0.5568,1.024,-819449.8,-820100.8,651.0,0.907,,
+pseudo_7qf3_ep004_0_20.npz,10.0,274.0,18:I>V;49:D>W;50:Q>W;51:A>W;64:R>W;110:P>V,1.0,0.0473,0.0451,1.05,-805714.9,-806292.6,577.7,0.905,,
+pseudo_7qf3_ep004_1_20.npz,10.0,274.0,18:I>V;50:Q>W;51:A>W;64:R>W;66:I>W;110:P>V,1.0,0.0473,0.0451,1.049,-805601.6,-806292.6,691.0,0.9,,
+pseudo_7qf3_ep005_0_20.npz,8.75,282.9,17:I>V;18:I>V;49:D>W;50:Q>W;51:A>W;64:R>W;110:P>V,1.0,0.0482,0.046,1.049,-805912.8,-806343.2,430.4,0.881,,
+pseudo_7qf3_ep005_1_20.npz,8.75,282.9,18:I>V;34:E>W;49:D>W;50:Q>W;51:A>W;64:R>W;110:P>V,1.0,0.0466,0.046,1.015,-804878.4,-806343.2,1464.8,0.893,,
+pseudo_7qf3_ep005_2_20.npz,8.75,282.9,18:I>V;21:S>W;49:D>W;50:Q>W;51:A>W;64:R>W;110:P>V,1.0,0.048,0.046,1.043,-804820.3,-806343.2,1523.0,0.902,,
+pseudo_7qf3_ep006_0_20.npz,6.92,280.9,17:I>V;18:I>V;21:S>W;49:D>W;50:Q>W;51:A>W;64:R>W;66:I>W;110:P>V,1.0,0.0448,0.0451,0.993,-804609.1,-806379.6,1770.5,0.89,,
+pseudo_7qf3_ep006_1_20.npz,6.92,280.9,17:I>V;18:I>V;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;64:R>W;110:P>V,1.0,0.0482,0.0451,1.068,-805184.0,-806379.6,1195.6,0.881,,
+pseudo_7qf3_ep006_2_20.npz,6.92,280.9,17:I>V;18:I>V;21:S>H;22:D>H;49:D>W;50:Q>W;51:A>W;64:R>W;110:P>V,1.0,0.0928,0.0451,2.057,-804905.8,-806379.6,1473.8,0.909,,
+pseudo_7qf3_ep006_3_20.npz,6.92,280.9,17:I>V;18:I>V;21:S>W;22:D>W;49:D>W;50:Q>W;51:A>W;64:R>W;66:I>W;110:P>V,1.0,0.0506,0.0451,1.12,-803868.5,-806379.6,2511.1,0.893,,
+pseudo_7qf3_ep007_0_20.npz,7.83,280.2,17:I>V;18:I>V;21:S>W;22:D>W;49:D>W;50:Q>W;51:A>W;64:R>W;66:I>W;110:P>V,1.0,0.0493,0.0449,1.097,-803928.5,-806281.5,2353.0,0.893,,
+pseudo_7qf3_ep007_1_20.npz,7.83,280.2,17:I>V;18:I>V;21:S>W;35:I>W;49:D>W;50:Q>W;51:A>W;64:R>W;66:I>W;110:P>V,1.0,0.0478,0.0449,1.062,-804543.3,-806281.5,1738.2,0.893,,
+pseudo_7qf3_ep007_2_20.npz,7.83,280.2,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;49:D>W;50:Q>W;51:A>W;64:R>W;66:I>W;110:P>V,1.0,0.0483,0.0449,1.075,-803692.7,-806281.5,2588.8,0.888,,
+pseudo_7qf3_ep008_0_20.npz,6.0,260.0,17:I>V;18:I>V;21:S>W;22:D>W;35:I>W;49:D>W;50:Q>W;51:A>W;56:I>W;64:R>W;66:I>W;110:P>V,1.0,0.0493,0.0443,1.113,-804111.6,-806479.7,2368.1,0.905,,
+pseudo_7qf3_ep008_1_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;49:D>W;50:Q>W;51:A>W;64:R>W;66:I>W;110:P>V,1.0,0.0498,0.0443,1.125,-803851.8,-806479.7,2627.9,0.888,,
+pseudo_7qf3_ep009_0_20.npz,6.21,276.1,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;35:I>W;49:D>W;50:Q>W;51:A>W;56:I>W;64:R>W;66:I>W;110:P>V,1.0,0.0486,0.0458,1.062,-803751.9,-806442.1,2690.1,0.869,,
+pseudo_7qf3_ep010_0_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;56:I>W;64:R>W;66:I>W;110:P>V,1.0,0.05,0.0443,1.129,-803159.4,-806479.7,3320.3,0.878,,
+pseudo_7qf3_ep010_1_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;55:K>W;56:I>W;64:R>W;66:I>W;110:P>V,1.0,0.0506,0.0443,1.142,-802490.9,-806479.7,3988.8,0.859,,
+pseudo_7qf3_ep010_2_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;35:I>W;49:D>W;50:Q>W;51:A>W;56:I>W;61:R>Q;64:R>W;66:I>W;110:P>V,1.0,0.049,0.0443,1.107,-803952.3,-806479.7,2527.4,0.842,,
+pseudo_7qf3_ep010_3_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;56:I>W;62:D>Q;64:R>W;66:I>W;110:P>W,1.0,0.0693,0.0443,1.566,-803156.7,-806479.7,3323.0,0.866,,
+pseudo_7qf3_ep011_0_20.npz,4.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;64:R>W;66:I>W;110:P>V,1.0,0.3482,0.3409,1.021,-817534.8,-821374.0,3839.2,0.857,,
+pseudo_7qf3_ep011_1_20.npz,4.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;56:I>W;62:D>Q;64:R>W;66:I>W;110:P>V,1.0,0.3662,0.3409,1.074,-818259.1,-821374.0,3114.9,0.845,,
+pseudo_7qf3_ep011_2_20.npz,4.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;56:I>W;61:R>Q;64:R>W;66:I>W;110:P>V,1.0,0.3209,0.3409,0.941,-818308.6,-821374.0,3065.4,0.854,,
+pseudo_7qf3_ep012_0_20.npz,4.05,272.5,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;62:D>Q;64:R>W;66:I>W;110:P>V,1.0,0.3219,0.3131,1.028,-817694.5,-821260.5,3566.0,0.838,,
+pseudo_7qf3_ep012_1_20.npz,4.05,272.5,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;62:D>Q;64:R>W;66:I>W;110:P>W,1.0,0.3365,0.3131,1.075,-817314.7,-821260.5,3945.8,0.857,,
+pseudo_7qf3_ep013_0_20.npz,2.0,263.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;110:P>V,1.0,0.4649,0.5568,0.835,-817311.2,-820100.8,2789.6,0.838,,
+pseudo_7qf3_ep013_1_20.npz,2.0,263.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;62:D>Q;64:R>W;66:I>W;83:L>F;84:L>W;110:P>V,1.0,0.4875,0.5568,0.876,-817278.8,-820100.8,2822.0,0.842,,
+pseudo_7qf3_ep013_2_20.npz,2.0,263.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;62:D>W;64:R>W;66:I>W;110:P>V,1.0,0.4818,0.5568,0.865,-849503.2,-820100.8,-29402.3,0.85,,
+pseudo_7qf3_ep014_0_20.npz,8.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;89:M>F;110:P>V,1.0,0.0542,0.0479,1.131,-802583.1,-806466.2,3883.0,0.852,,
+pseudo_7qf3_ep014_1_20.npz,8.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;88:P>F;110:P>V,1.0,0.0541,0.0479,1.13,-802529.3,-806466.2,3936.8,0.85,,
+pseudo_7qf3_ep015_0_20.npz,10.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;88:P>F;89:M>F;110:P>V,1.0,0.0577,0.0451,1.279,-802597.8,-806292.6,3694.8,0.852,,
+pseudo_7qf3_ep015_1_20.npz,10.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;89:M>F;110:P>V,1.0,0.0549,0.0451,1.218,-802739.0,-806292.6,3553.6,0.874,,
+pseudo_7qf3_ep015_2_20.npz,10.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;89:M>F;109:I>F;110:P>V,1.0,0.0567,0.0451,1.257,-802583.9,-806292.6,3708.7,0.845,,
+pseudo_7qf3_ep016_0_20.npz,4.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;88:P>F;89:M>F;102:V>H;104:L>H;110:P>V,1.0,0.3258,0.3409,0.956,-818400.4,-821374.0,2973.6,0.842,,
+pseudo_7qf3_ep016_1_20.npz,4.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;88:P>F;89:M>F;105:D>Q;110:P>V,1.0,0.4121,0.3409,1.209,-817769.7,-821374.0,3604.4,0.85,,
+pseudo_7qf3_ep016_2_20.npz,4.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;84:L>W;88:P>F;89:M>F;109:I>W;110:P>V,1.0,0.3777,0.3409,1.108,-817810.0,-821374.0,3564.0,0.842,,
+pseudo_7qf3_ep017_0_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>H;110:P>V,1.0,0.0498,0.0443,1.125,-803263.1,-806479.7,3216.6,0.819,,
+pseudo_7qf3_ep017_1_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;110:P>V,1.0,0.0526,0.0443,1.188,-802982.4,-806479.7,3497.2,0.85,,
+pseudo_7qf3_ep017_2_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;84:L>W;88:P>F;89:M>F;102:V>H;104:L>H;110:P>W,1.0,0.0494,0.0443,1.117,-802655.4,-806479.7,3824.3,0.828,,
+pseudo_7qf3_ep017_3_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;88:P>F;89:M>F;102:V>H;104:L>Q;110:P>V,1.0,0.0531,0.0443,1.199,-803201.1,-806479.7,3278.6,0.84,,
+pseudo_7qf3_ep017_4_20.npz,6.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;88:P>F;89:M>F;102:V>H;104:L>H;110:P>V,1.0,0.0519,0.0443,1.173,-803202.3,-806479.7,3277.4,0.833,,
+pseudo_7qf3_ep018_0_20.npz,2.0,264.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>H;110:P>V,1.0,0.4375,0.5568,0.786,-817859.3,-820100.8,2241.5,0.816,,
+pseudo_7qf3_ep018_1_20.npz,2.0,264.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>Q;105:D>Q;110:P>V,1.0,0.4521,0.5568,0.812,-818058.5,-820100.8,2042.3,0.821,,
+pseudo_7qf3_ep018_2_20.npz,2.0,264.8,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>H;110:P>V,1.0,0.4581,0.5568,0.823,-817737.6,-820100.8,2363.2,0.842,,
+pseudo_7qf3_ep018_3_20.npz,2.0,264.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>H;110:P>W,1.0,0.4439,0.5568,0.797,-817662.4,-820100.8,2438.4,0.819,,
+pseudo_7qf3_ep018_4_20.npz,2.0,264.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>H;105:D>Q;110:P>V,1.0,0.4418,0.5568,0.794,-817957.9,-820100.8,2142.9,0.84,,
+pseudo_7qf3_ep018_5_20.npz,2.0,264.8,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>H;110:P>V,1.0,0.4801,0.5568,0.862,-817996.8,-820100.8,2104.0,0.84,,
+pseudo_7qf3_ep019_0_20.npz,8.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;110:P>V,1.0,0.0519,0.0479,1.082,-803103.3,-806466.2,3362.8,0.852,,
+pseudo_7qf3_ep019_1_20.npz,8.0,260.0,17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;104:L>H;110:P>V,1.0,0.0512,0.0479,1.069,-803778.0,-806466.2,2688.2,0.804,,
+pseudo_7qf3_ep020_0_20.npz,8.06,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;110:P>V,1.0,0.0519,0.0453,1.145,-803620.9,-806534.9,2914.0,0.828,,
+pseudo_7qf3_ep021_0_20.npz,2.0,269.1,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;110:P>V,1.0,0.4453,0.5568,0.8,-817660.6,-820100.8,2440.2,0.809,,
+pseudo_7qf3_ep021_1_20.npz,2.0,269.1,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;110:P>V,1.0,0.4473,0.5568,0.803,-817898.5,-820100.8,2202.3,0.809,,
+pseudo_7qf3_ep022_0_20.npz,10.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;110:P>V,1.0,0.0554,0.0451,1.229,-803688.5,-806292.6,2604.1,0.814,,
+pseudo_7qf3_ep023_0_20.npz,10.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;110:P>V,1.0,0.0522,0.0451,1.158,-804175.3,-806292.6,2117.3,0.821,,
+pseudo_7qf3_ep024_0_20.npz,8.12,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H,1.0,0.0517,0.0454,1.137,-804398.3,-806430.4,2032.1,0.833,,
+pseudo_7qf3_ep024_1_20.npz,8.12,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;110:P>V,1.0,0.0544,0.0454,1.198,-804572.5,-806430.4,1857.9,0.778,,
+pseudo_7qf3_ep025_0_20.npz,8.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>P,1.0,0.053,0.0479,1.106,-804763.2,-806466.2,1703.0,0.804,,
+pseudo_7qf3_ep027_0_20.npz,8.88,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>P,1.0,0.0518,0.0469,1.105,-804530.5,-806457.7,1927.1,0.802,,
+pseudo_7qf3_ep027_1_20.npz,8.88,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>W;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>P,1.0,0.0585,0.0469,1.247,-852682.6,-806457.7,-46225.0,0.792,,
+pseudo_7qf3_ep027_2_20.npz,8.88,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>P;110:P>W,1.0,0.0607,0.0469,1.295,-804479.5,-806457.7,1978.2,0.79,,
+pseudo_7qf3_ep028_0_20.npz,4.67,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>P;110:P>W,1.0,0.0529,0.046,1.15,-804248.3,-806410.6,2162.3,0.816,,
+pseudo_7qf3_ep028_1_20.npz,4.67,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W,1.0,0.0559,0.046,1.215,-803768.6,-806410.6,2642.0,0.783,,
+pseudo_7qf3_ep028_2_20.npz,4.67,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;43:L>E;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>P,1.0,0.0548,0.046,1.191,-804889.5,-806410.6,1521.1,0.807,,
+pseudo_7qf3_ep029_0_20.npz,8.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W;111:N>W,1.0,0.0557,0.0479,1.163,-803305.9,-806466.2,3160.3,0.759,,
+pseudo_7qf3_ep029_1_20.npz,8.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W,1.0,0.054,0.0479,1.128,-803678.0,-806466.2,2788.2,0.783,,
+pseudo_7qf3_ep029_2_20.npz,8.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>P;110:P>W,1.0,0.0528,0.0479,1.103,-804788.9,-806466.2,1677.2,0.771,,
+pseudo_7qf3_ep030_0_20.npz,4.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W;111:N>W,1.0,0.2688,0.3409,0.788,-818306.5,-821374.0,3067.5,0.797,,
+pseudo_7qf3_ep030_1_20.npz,4.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.2621,0.3409,0.769,-818442.9,-821374.0,2931.1,0.809,,
+pseudo_7qf3_ep031_0_20.npz,10.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.054,0.0451,1.197,-803250.5,-806292.6,3042.1,0.749,,
+pseudo_7qf3_ep031_1_20.npz,10.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W;111:N>W,1.0,0.0761,0.0451,1.687,-803428.3,-806292.6,2864.3,0.771,,
+pseudo_7qf3_ep032_0_20.npz,10.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0585,0.0451,1.298,-802843.3,-806292.6,3449.3,0.764,,
+pseudo_7qf3_ep032_1_20.npz,10.0,260.0,8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0633,0.0451,1.405,-802874.6,-806292.6,3418.0,0.826,,
+pseudo_7qf3_ep032_2_20.npz,10.0,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0677,0.0451,1.502,-803612.4,-806292.6,2680.2,0.766,,
+pseudo_7qf3_ep033_0_20.npz,7.29,260.0,8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0575,0.0437,1.316,-802339.7,-806451.6,4111.9,0.807,,
+pseudo_7qf3_ep033_1_20.npz,7.29,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0571,0.0437,1.306,-803417.6,-806451.6,3034.0,0.773,,
+pseudo_7qf3_ep033_2_20.npz,7.29,260.0,8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;114:L>Q;116:L>Q,1.0,0.0585,0.0437,1.339,-803246.8,-806451.6,3204.8,0.759,,
+pseudo_7qf3_ep033_3_20.npz,7.29,260.0,6:V>G;8:T>I;17:I>V;18:I>V;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0586,0.0437,1.341,-802964.6,-806451.6,3487.0,0.816,,
+pseudo_7qf3_ep034_0_20.npz,10.0,260.0,8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0661,0.0451,1.466,-802798.9,-806292.6,3493.7,0.74,,
+pseudo_7qf3_ep034_1_20.npz,10.0,260.0,8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;116:L>Q,1.0,0.0674,0.0451,1.495,-788601.7,-806292.6,17690.9,0.752,,
+pseudo_7qf3_ep035_0_20.npz,10.0,260.0,8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;116:L>Q,1.0,0.0575,0.0451,1.276,-788855.7,-806292.6,17436.9,0.768,,
+pseudo_7qf3_ep035_1_20.npz,10.0,260.0,6:V>G;8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.052,0.0451,1.153,-803131.8,-806292.6,3160.8,0.8,,
+pseudo_7qf3_ep035_2_20.npz,10.0,260.0,6:V>G;7:I>D;8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;116:L>Q,1.0,0.0541,0.0451,1.201,-803405.2,-806292.6,2887.4,0.8,,
+pseudo_7qf3_ep036_0_20.npz,10.0,260.0,6:V>G;8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;116:L>Q,1.0,0.0543,0.0451,1.205,-789062.5,-806292.6,17230.1,0.802,,
+pseudo_7qf3_ep036_1_20.npz,10.0,260.0,7:I>D;8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;116:L>Q,1.0,0.0539,0.0451,1.195,-789439.7,-806292.6,16852.9,0.768,,
+pseudo_7qf3_ep036_2_20.npz,10.0,260.0,8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;114:L>Q;116:L>Q,1.0,0.0712,0.0451,1.58,-789035.2,-806292.6,17257.4,0.778,,
+pseudo_7qf3_ep037_0_20.npz,8.0,260.0,6:V>G;8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;114:L>Q;116:L>Q,1.0,0.0545,0.0479,1.138,-789029.5,-806466.2,17436.6,0.766,,
+pseudo_7qf3_ep037_1_20.npz,8.0,260.0,6:V>G;7:I>D;8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;116:L>Q,1.0,0.0568,0.0479,1.186,-789729.6,-806466.2,16736.5,0.771,,
+pseudo_7qf3_ep038_0_20.npz,10.0,260.0,6:V>G;7:I>D;8:T>I;17:I>F;18:I>F;20:A>W;21:S>W;22:D>W;25:L>D;26:E>D;27:L>D;34:E>W;35:I>W;38:R>G;39:N>G;49:D>W;50:Q>W;51:A>W;53:V>W;55:K>W;56:I>W;61:R>Q;62:D>Q;64:R>W;66:I>W;74:T>W;75:K>W;84:L>W;86:L>F;87:Q>F;88:P>F;89:M>F;102:V>H;103:Q>H;104:L>H;105:D>Q;109:I>W;110:P>W;111:N>W;113:L>Q;114:L>Q;116:L>Q,1.0,0.0557,0.0451,1.235,-789692.1,-806292.6,16600.5,0.78,,
diff --git a/ddg_proxy/ddg_proxy_n45000_7qf3_report.txt b/ddg_proxy/ddg_proxy_n45000_7qf3_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..30efdfa9b61a3b56cd146565dc5c59e7fac07f4b
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_7qf3_report.txt
@@ -0,0 +1,6 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep*.npz
+评估 105 个存活体 | m5_ratio<1(比WT稳) 25/105 | 中位 m5_ratio 1.106
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  无
diff --git a/ddg_proxy/ddg_proxy_n45000_8d8f.csv b/ddg_proxy/ddg_proxy_n45000_8d8f.csv
new file mode 100644
index 0000000000000000000000000000000000000000..facde9b4f23093a147ed6b8fb1b586d196daadc7
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_8d8f.csv
@@ -0,0 +1,66 @@
+file,pH,T,muts,margin,m5_mean,WT_m5_mean,m5_ratio,U,WT_U,dU,q,cys_sg_min,cys_pairs
+pseudo_8d8f_ep000_0_20.npz,10.0,327.7,50:S>D,1.0,0.0661,0.0636,1.04,-789356.1,-789309.7,-46.4,0.833,,
+pseudo_8d8f_ep000_1_20.npz,10.0,327.7,109:V>G,1.0,0.0657,0.0636,1.035,-789470.6,-789309.7,-160.9,0.825,,
+pseudo_8d8f_ep000_2_20.npz,10.0,327.7,110:A>G,1.0,0.0657,0.0636,1.033,-789481.4,-789309.7,-171.7,0.829,,
+pseudo_8d8f_ep000_3_20.npz,10.0,327.7,110:A>V,1.0,0.0656,0.0636,1.033,-789110.5,-789309.7,199.2,0.843,,
+pseudo_8d8f_ep001_0_20.npz,10.0,318.5,50:S>D;109:V>G,1.0,0.0671,0.0636,1.055,-789755.6,-789309.7,-445.8,0.827,,
+pseudo_8d8f_ep002_0_20.npz,10.0,329.6,50:S>D;109:V>G;110:A>V,1.0,0.0707,0.0636,1.113,-789406.6,-789309.7,-96.8,0.843,,
+pseudo_8d8f_ep002_1_20.npz,10.0,329.6,109:V>G,1.0,0.07,0.0636,1.101,-789303.6,-789309.7,6.1,0.825,,
+pseudo_8d8f_ep003_0_20.npz,10.0,330.0,8:L>W;50:S>D;109:V>G;110:A>V,1.0,0.0671,0.0636,1.056,-789194.7,-789309.7,115.1,0.837,,
+pseudo_8d8f_ep003_1_20.npz,10.0,330.0,50:S>D;109:V>G;110:A>G,1.0,0.067,0.0636,1.055,-789699.1,-789309.7,-389.4,0.837,,
+pseudo_8d8f_ep004_0_20.npz,9.18,330.0,8:L>W;25:L>H;50:S>D;109:V>G;110:A>V,1.0,0.0676,0.0669,1.01,-789218.0,-789222.0,4.1,0.827,,
+pseudo_8d8f_ep004_1_20.npz,9.18,330.0,8:L>W;50:S>D;109:V>G;110:A>G,1.0,0.0658,0.0669,0.983,-789471.0,-789222.0,-249.0,0.808,,
+pseudo_8d8f_ep004_2_20.npz,9.18,330.0,8:L>W;109:V>G;110:A>V,1.0,0.0677,0.0669,1.011,-789120.0,-789222.0,102.0,0.833,,
+pseudo_8d8f_ep005_0_20.npz,10.0,330.0,8:L>W;25:L>H;109:V>G;110:A>V,1.0,0.0654,0.0636,1.029,-789053.1,-789309.7,256.7,0.827,,
+pseudo_8d8f_ep005_1_20.npz,10.0,330.0,8:L>W;9:A>W;25:L>H;50:S>D;109:V>G;110:A>V,1.0,0.0774,0.0636,1.218,-788926.5,-789309.7,383.2,0.8,,
+pseudo_8d8f_ep005_2_20.npz,10.0,330.0,8:L>W;25:L>H;50:S>D;109:V>G;110:A>G,1.0,0.0684,0.0636,1.077,-789376.2,-789309.7,-66.4,0.8,,
+pseudo_8d8f_ep006_0_20.npz,10.0,330.0,8:L>W;9:A>W;25:L>H;109:V>G;110:A>V,1.0,0.0765,0.0636,1.204,-788824.4,-789309.7,485.4,0.804,,
+pseudo_8d8f_ep006_1_20.npz,10.0,330.0,8:L>W;25:L>H;50:S>D;109:V>G;110:A>V,1.0,0.0664,0.0636,1.045,-788982.9,-789309.7,326.8,0.827,,
+pseudo_8d8f_ep007_0_20.npz,9.32,330.0,8:L>W;9:A>W;25:L>H;50:S>D;109:V>G;110:A>V,1.0,0.0736,0.0671,1.097,-789039.1,-789233.0,193.9,0.8,,
+pseudo_8d8f_ep007_1_20.npz,9.32,330.0,8:L>W;9:A>W;24:S>H;25:L>H;109:V>G;110:A>V,1.0,0.0727,0.0671,1.084,-788639.9,-789233.0,593.1,0.802,,
+pseudo_8d8f_ep007_2_20.npz,9.32,330.0,8:L>W;9:A>W;25:L>H;109:V>G;110:A>G,1.0,0.0806,0.0671,1.201,-789299.5,-789233.0,-66.6,0.782,,
+pseudo_8d8f_ep008_0_20.npz,2.0,330.0,8:L>W;9:A>W;25:L>H;50:S>D;109:V>G;110:A>G,1.0,0.4256,0.4021,1.059,-788758.7,-788774.0,15.3,0.782,,
+pseudo_8d8f_ep008_1_20.npz,2.0,330.0,8:L>W;9:A>W;25:L>H;109:V>G;110:A>V,1.0,0.382,0.4021,0.95,-788355.2,-788774.0,418.8,0.804,,
+pseudo_8d8f_ep008_2_20.npz,2.0,330.0,8:L>W;9:A>W;10:A>W;25:L>H;50:S>D;109:V>G;110:A>V,1.0,0.4185,0.4021,1.041,-787759.8,-788774.0,1014.3,0.8,,
+pseudo_8d8f_ep008_3_20.npz,2.0,330.0,8:L>W;9:A>W;25:L>H;50:S>D;109:V>G;110:A>T,1.0,0.4031,0.4021,1.003,-788205.8,-788774.0,568.2,0.77,,
+pseudo_8d8f_ep008_4_20.npz,2.0,330.0,8:L>W;9:A>W;25:L>H;43:T>S;50:S>D;109:V>G;110:A>V,1.0,0.3926,0.4021,0.976,-788701.4,-788774.0,72.6,0.812,,
+pseudo_8d8f_ep009_0_20.npz,4.14,329.9,8:L>W;9:A>W;25:L>H;43:T>S;50:S>D;109:V>G;110:A>G,1.0,0.1731,0.1494,1.159,-789427.4,-789129.4,-297.9,0.815,,
+pseudo_8d8f_ep009_1_20.npz,4.14,329.9,8:L>W;9:A>W;25:L>H;109:V>G;110:A>G,1.0,0.1584,0.1494,1.06,-789046.7,-789129.4,82.7,0.782,,
+pseudo_8d8f_ep009_2_20.npz,4.14,329.9,8:L>W;9:A>W;25:L>H;42:A>S;50:S>D;109:V>G;110:A>G,1.0,0.1758,0.1494,1.176,-789227.0,-789129.4,-97.6,0.821,,
+pseudo_8d8f_ep009_3_20.npz,4.14,329.9,8:L>W;9:A>W;25:L>H;50:S>D;66:D>S;109:V>G;110:A>G,1.0,0.1663,0.1494,1.113,-789017.3,-789129.4,112.1,0.796,,
+pseudo_8d8f_ep010_0_20.npz,8.0,330.0,8:L>W;9:A>W;25:L>H;43:T>S;50:S>D;66:D>S;109:V>G;110:A>G,1.0,0.0789,0.066,1.195,-789460.9,-789247.8,-213.2,0.798,,
+pseudo_8d8f_ep010_1_20.npz,8.0,330.0,8:L>W;9:A>W;25:L>H;43:T>S;109:V>G;110:A>G,1.0,0.0748,0.066,1.133,-789364.1,-789247.8,-116.4,0.808,,
+pseudo_8d8f_ep011_0_20.npz,6.59,325.5,8:L>W;9:A>W;25:L>H;43:T>S;66:D>S;109:V>G;110:A>G,1.0,0.0772,0.0682,1.132,-789365.2,-789277.5,-87.7,0.796,,
+pseudo_8d8f_ep014_0_20.npz,10.0,319.3,8:L>W;9:A>W;25:L>H;43:T>S;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0836,0.0636,1.316,-789959.0,-789309.7,-649.2,0.796,,
+pseudo_8d8f_ep014_1_20.npz,10.0,319.3,8:L>W;9:A>W;25:L>H;43:T>S;50:S>D;66:D>S;109:V>G;110:A>G,1.0,0.081,0.0636,1.274,-789477.4,-789309.7,-167.7,0.798,,
+pseudo_8d8f_ep015_0_20.npz,10.0,330.0,8:L>W;9:A>W;25:L>H;43:T>S;50:S>D;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0822,0.0636,1.293,-789866.0,-789309.7,-556.2,0.812,,
+pseudo_8d8f_ep016_0_20.npz,8.95,330.0,8:L>W;9:A>W;25:L>H;43:T>S;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0777,0.0638,1.217,-789656.3,-789243.6,-412.7,0.796,,
+pseudo_8d8f_ep016_1_20.npz,8.95,330.0,8:L>W;9:A>W;25:L>H;43:T>S;50:S>N;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0824,0.0638,1.291,-789775.3,-789243.6,-531.6,0.804,,
+pseudo_8d8f_ep017_0_20.npz,8.0,330.0,8:L>W;9:A>W;25:L>H;43:T>S;50:S>N;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0777,0.066,1.176,-789668.0,-789247.8,-420.3,0.804,,
+pseudo_8d8f_ep018_0_20.npz,10.0,330.0,8:L>W;9:A>W;25:L>H;43:T>S;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0841,0.0636,1.323,-789713.1,-789309.7,-403.4,0.796,,
+pseudo_8d8f_ep018_1_20.npz,10.0,330.0,8:L>W;9:A>W;25:L>H;43:T>S;50:S>D;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0752,0.0636,1.184,-789920.3,-789309.7,-610.5,0.812,,
+pseudo_8d8f_ep018_2_20.npz,10.0,330.0,8:L>W;9:A>W;43:T>S;50:S>N;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0777,0.0636,1.222,-790010.0,-789309.7,-700.3,0.796,,
+pseudo_8d8f_ep019_0_20.npz,10.0,330.0,8:L>W;9:A>W;43:T>S;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0782,0.0636,1.23,-789936.7,-789309.7,-626.9,0.819,,
+pseudo_8d8f_ep020_0_20.npz,10.0,329.4,8:L>W;9:A>W;39:N>L;43:T>S;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0777,0.0636,1.222,-789803.2,-789309.7,-493.4,0.819,,
+pseudo_8d8f_ep021_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0782,0.0636,1.231,-789925.5,-789309.7,-615.7,0.81,,
+pseudo_8d8f_ep022_0_20.npz,9.78,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>N;66:D>S;109:V>G;110:A>G,1.0,0.083,0.0681,1.218,-790251.6,-789288.4,-963.2,0.802,,
+pseudo_8d8f_ep022_1_20.npz,9.78,330.0,8:L>W;9:A>W;39:N>L;43:T>S;61:R>T;66:D>S;109:V>G;110:A>G,1.0,0.0804,0.0681,1.18,-789964.9,-789288.4,-676.5,0.819,,
+pseudo_8d8f_ep023_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;61:R>N;66:D>S;109:V>G;110:A>G,1.0,0.0814,0.0636,1.28,-790155.2,-789309.7,-845.4,0.823,,
+pseudo_8d8f_ep023_1_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0777,0.0636,1.222,-790599.9,-789309.7,-1290.2,0.823,,
+pseudo_8d8f_ep024_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0777,0.0636,1.222,-790626.1,-789309.7,-1316.4,0.806,,
+pseudo_8d8f_ep024_1_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>N;66:D>S;109:V>G;110:A>G,1.0,0.0814,0.0636,1.28,-790125.2,-789309.7,-815.5,0.802,,
+pseudo_8d8f_ep025_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0821,0.0636,1.292,-790733.4,-789309.7,-1423.7,0.823,,
+pseudo_8d8f_ep026_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0777,0.0636,1.222,-790437.2,-789309.7,-1127.4,0.806,,
+pseudo_8d8f_ep027_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0796,0.0636,1.253,-790645.2,-789309.7,-1335.5,0.823,,
+pseudo_8d8f_ep028_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0782,0.0636,1.231,-790498.1,-789309.7,-1188.4,0.806,,
+pseudo_8d8f_ep029_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0816,0.0636,1.285,-790611.8,-789309.7,-1302.1,0.823,,
+pseudo_8d8f_ep030_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0777,0.0636,1.222,-790564.3,-789309.7,-1254.5,0.806,,
+pseudo_8d8f_ep031_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;51:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0786,0.0636,1.236,-790618.7,-789309.7,-1309.0,0.81,,
+pseudo_8d8f_ep031_1_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0814,0.0636,1.28,-790580.4,-789309.7,-1270.6,0.823,,
+pseudo_8d8f_ep031_2_20.npz,10.0,330.0,8:L>W;9:A>W;21:R>Y;39:N>L;43:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0844,0.0636,1.328,-790343.1,-789309.7,-1033.4,0.815,,
+pseudo_8d8f_ep032_0_20.npz,10.0,330.0,8:L>W;9:A>W;39:N>L;43:T>S;50:S>N;51:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0777,0.0636,1.222,-790596.1,-789309.7,-1286.4,0.81,,
+pseudo_8d8f_ep032_1_20.npz,10.0,330.0,8:L>W;9:A>W;21:R>Y;39:N>L;43:T>S;51:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0828,0.0636,1.303,-790406.8,-789309.7,-1097.1,0.806,,
+pseudo_8d8f_ep033_0_20.npz,10.0,330.0,8:L>W;9:A>W;21:R>Y;39:N>L;43:T>S;50:S>N;51:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N,1.0,0.0854,0.0636,1.344,-790311.8,-789309.7,-1002.0,0.808,,
+pseudo_8d8f_ep035_0_20.npz,10.0,330.0,8:L>W;9:A>W;21:R>Y;39:N>L;43:T>S;50:S>N;51:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N;125:R>N,1.0,0.0838,0.0636,1.318,-790932.7,-789309.7,-1622.9,0.817,,
+pseudo_8d8f_ep039_0_20.npz,10.0,330.0,8:L>W;9:A>W;17:L>W;21:R>Y;39:N>L;43:T>S;50:S>N;51:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N;125:R>N,1.0,0.0838,0.0636,1.318,-790862.4,-789309.7,-1552.6,0.81,,
+pseudo_8d8f_ep039_1_20.npz,10.0,330.0,8:L>W;9:A>W;21:R>Y;39:N>L;43:T>S;47:T>N;50:S>N;51:T>S;61:R>N;66:D>S;109:V>G;110:A>G;124:I>N;125:R>N,1.0,0.0838,0.0636,1.318,-790924.4,-789309.7,-1614.7,0.815,,
diff --git a/ddg_proxy/ddg_proxy_n45000_8d8f_report.txt b/ddg_proxy/ddg_proxy_n45000_8d8f_report.txt
new file mode 100644
index 0000000000000000000000000000000000000000..241e3b6fac4c97cf29c70756a7a958c909442406
--- /dev/null
+++ b/ddg_proxy/ddg_proxy_n45000_8d8f_report.txt
@@ -0,0 +1,6 @@
+=== m5 ΔΔG 代理报告 ===
+来源: /public/home/redelectricity/spice/model/../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep*.npz
+评估 65 个存活体 | m5_ratio<1(比WT稳) 3/65 | 中位 m5_ratio 1.201
+
+— 二硫候选（SG-SG <4.5Å 强 / <6Å 候选）—
+  无
diff --git a/fifth_mut/.DS_Store b/fifth_mut/.DS_Store
new file mode 100644
index 0000000000000000000000000000000000000000..18d9035f5ffd3f1c41055fe15df009be183dc6b7
Binary files /dev/null and b/fifth_mut/.DS_Store differ
diff --git a/fifth_mut/45k_119181327.err b/fifth_mut/45k_119181327.err
new file mode 100644
index 0000000000000000000000000000000000000000..1cb26cfe849bb88f4c7bf9a6e591ab6ba47bd80c
--- /dev/null
+++ b/fifth_mut/45k_119181327.err
@@ -0,0 +1,1301 @@
+WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
+I0000 00:00:1786717150.808464    5162 cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+I0000 00:00:1786717154.116188    5162 cpu_feature_guard.cc:227] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
+To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
+WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
+I0000 00:00:1786717202.607438    5162 cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 4 Na+ ion(s) to neutralize net charge (-4.191e).
+E0000 00:00:1786717410.904930    5162 cuda_platform.cc:52] failed call to cuInit: INTERNAL: CUDA error: Failed call to cuInit: UNKNOWN ERROR (303)
+
RL post-train:   0%|          | 0/40 [00:00<?, ?ep/s]dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 4 Na+ ion(s) to neutralize net charge (-4.191e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 7 Na+ ion(s) to neutralize net charge (-7.429e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 12 Cl- ion(s) to neutralize net charge (+12.416e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 12 Cl- ion(s) to neutralize net charge (+12.416e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.640e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1019 -> 940)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1026 -> 947)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1022 -> 943)
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.579e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1017 -> 938)
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1019 -> 940)
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1019 -> 940)
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+
RL post-train:   0%|          | 0/40 [28:14<?, ?ep/s, alpha=1.000, buffer=20, crash=Y, wt=MQTSFVIT]
RL post-train:   2%|▎         | 1/40 [28:14<18:21:36, 1694.79s/ep, alpha=1.000, buffer=20, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+Removed 2 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-7.230e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+Removed 2 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+11.360e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+Removed 2 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+11.360e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1012 -> 933)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1017 -> 938)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1017 -> 938)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1017 -> 938)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1019 -> 940)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1017 -> 938)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1013 -> 934)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+
RL post-train:   2%|▎         | 1/40 [53:24<18:21:36, 1694.79s/ep, alpha=1.000, buffer=40, crash=Y, wt=MQTSFVIT]
RL post-train:   5%|▌         | 2/40 [53:24<16:44:31, 1586.08s/ep, alpha=1.000, buffer=40, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1012 -> 933)
+Removed 2 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-7.230e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1012 -> 933)
+Removed 2 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+11.360e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1012 -> 933)
+Removed 2 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+11.360e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.613e) by adding 2 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1012 -> 933)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.613e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.613e) by adding 2 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.613e) by adding 2 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1012 -> 933)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.613e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.640e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1012 -> 933)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.613e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1009 -> 930)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.649e) by adding 1 Na+ ion(s).
+
RL post-train:   5%|▌         | 2/40 [1:18:27<16:44:31, 1586.08s/ep, alpha=1.000, buffer=60, crash=Y, wt=MQTSFVIT]
RL post-train:   8%|▊         | 3/40 [1:18:27<15:54:31, 1547.88s/ep, alpha=1.000, buffer=60, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+Added 9 Na+ ion(s) to neutralize net charge (-9.057e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+Added 9 Cl- ion(s) to neutralize net charge (+9.387e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+Added 9 Cl- ion(s) to neutralize net charge (+9.387e).
+
RL post-train:   8%|▊         | 3/40 [1:24:38<15:54:31, 1547.88s/ep, alpha=1.000, buffer=80, crash=Y, wt=MQTSFVIT]
RL post-train:  10%|█         | 4/40 [1:24:38<10:50:06, 1083.52s/ep, alpha=1.000, buffer=80, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 2 H(s) to resolve clashes.
+Added 9 Cl- ion(s) to neutralize net charge (+9.387e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.349e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1017 -> 938)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.569e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 2 H(s) to resolve clashes.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 2 H(s) to resolve clashes.
+dedup_altloc: dropped 79 alternate-conformer atoms (1004 -> 925)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1009 -> 930)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1003 -> 924)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1011 -> 932)
+Removed 2 H(s) to resolve clashes.
+dedup_altloc: dropped 79 alternate-conformer atoms (1011 -> 932)
+Removed 2 H(s) to resolve clashes.
+dedup_altloc: dropped 79 alternate-conformer atoms (1013 -> 934)
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.584e) by adding 1 Cl- ion(s).
+
RL post-train:  10%|█         | 4/40 [1:40:26<10:50:06, 1083.52s/ep, alpha=1.000, buffer=100, crash=Y, wt=MQTSFVIT]
RL post-train:  12%|█▎        | 5/40 [1:40:26<10:03:24, 1034.41s/ep, alpha=1.000, buffer=100, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+Added 8 Na+ ion(s) to neutralize net charge (-8.435e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+10.349e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+10.349e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+
RL post-train:  12%|█▎        | 5/40 [2:06:42<10:03:24, 1034.41s/ep, alpha=1.000, buffer=120, crash=Y, wt=MQTSFVIT]
RL post-train:  15%|█▌        | 6/40 [2:06:42<11:30:35, 1218.71s/ep, alpha=1.000, buffer=120, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+Added 8 Na+ ion(s) to neutralize net charge (-8.435e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+10.349e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+10.349e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+
RL post-train:  15%|█▌        | 6/40 [2:15:17<11:30:35, 1218.71s/ep, alpha=1.000, buffer=140, crash=Y, wt=MQTSFVIT]
RL post-train:  18%|█▊        | 7/40 [2:15:17<9:03:41, 988.52s/ep, alpha=1.000, buffer=140, crash=Y, wt=MQTSFVIT]  dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-7.435e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.693e) by adding 2 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1004 -> 925)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.176e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.890e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.693e) by adding 2 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.693e) by adding 2 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.693e) by adding 2 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.979e) by adding 1 Na+ ion(s).
+
RL post-train:  18%|█▊        | 7/40 [2:39:46<9:03:41, 988.52s/ep, alpha=1.000, buffer=160, crash=Y, wt=MQTSFVIT]
RL post-train:  20%|██        | 8/40 [2:39:46<10:08:49, 1141.54s/ep, alpha=1.000, buffer=160, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+
RL post-train:  20%|██        | 8/40 [2:45:46<10:08:49, 1141.54s/ep, alpha=1.000, buffer=161, crash=Y, wt=MQTSFVIT]
RL post-train:  22%|██▎       | 9/40 [2:45:46<7:43:32, 897.17s/ep, alpha=1.000, buffer=161, crash=Y, wt=MQTSFVIT]  dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (998 -> 919)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.590e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1008 -> 929)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 30 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.218e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.769e) by adding 1 Na+ ion(s).
+
RL post-train:  22%|██▎       | 9/40 [3:09:27<7:43:32, 897.17s/ep, alpha=1.000, buffer=162, crash=Y, wt=MQTSFVIT]
RL post-train:  25%|██▌       | 10/40 [3:09:27<8:49:24, 1058.81s/ep, alpha=1.000, buffer=162, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.231e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.966e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (998 -> 919)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.120e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.769e) by adding 1 Na+ ion(s).
+
RL post-train:  25%|██▌       | 10/40 [3:33:20<8:49:24, 1058.81s/ep, alpha=1.000, buffer=163, crash=Y, wt=MQTSFVIT]
RL post-train:  28%|██▊       | 11/40 [3:33:20<9:27:06, 1173.34s/ep, alpha=1.000, buffer=163, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (997 -> 918)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.769e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+
RL post-train:  28%|██▊       | 11/40 [3:56:53<9:27:06, 1173.34s/ep, alpha=1.000, buffer=164, crash=Y, wt=MQTSFVIT]
RL post-train:  30%|███       | 12/40 [3:56:53<9:41:42, 1246.52s/ep, alpha=1.000, buffer=164, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1003 -> 924)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+
RL post-train:  30%|███       | 12/40 [4:11:24<9:41:42, 1246.52s/ep, alpha=1.000, buffer=165, crash=Y, wt=MQTSFVIT]
RL post-train:  32%|███▎      | 13/40 [4:11:24<8:29:39, 1132.58s/ep, alpha=1.000, buffer=165, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 75 alternate-conformer atoms (995 -> 920)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.999e) by adding 2 Cl- ion(s).
+dedup_altloc: dropped 75 alternate-conformer atoms (997 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.009e) by adding 1 Cl- ion(s).
+
RL post-train:  32%|███▎      | 13/40 [4:20:34<8:29:39, 1132.58s/ep, alpha=1.000, buffer=166, crash=Y, wt=MQTSFVIT]
RL post-train:  35%|███▌      | 14/40 [4:20:34<6:54:33, 956.68s/ep, alpha=1.000, buffer=166, crash=Y, wt=MQTSFVIT] dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.620e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1004 -> 925)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.620e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1004 -> 925)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.620e) by adding 1 Cl- ion(s).
+
RL post-train:  35%|███▌      | 14/40 [4:44:07<6:54:33, 956.68s/ep, alpha=1.000, buffer=167, crash=Y, wt=MQTSFVIT]
RL post-train:  38%|███▊      | 15/40 [4:44:07<7:35:57, 1094.30s/ep, alpha=1.000, buffer=167, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1009 -> 930)
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.191e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (997 -> 918)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1003 -> 924)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.590e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1008 -> 929)
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.374e) by adding 1 Cl- ion(s).
+
RL post-train:  38%|███▊      | 15/40 [5:07:33<7:35:57, 1094.30s/ep, alpha=1.000, buffer=168, crash=Y, wt=MQTSFVIT]
RL post-train:  40%|████      | 16/40 [5:07:33<7:55:15, 1188.13s/ep, alpha=1.000, buffer=168, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1010 -> 931)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.774e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1007 -> 928)
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1010 -> 931)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.774e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1004 -> 925)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+
RL post-train:  40%|████      | 16/40 [5:25:25<7:55:15, 1188.13s/ep, alpha=1.000, buffer=169, crash=Y, wt=MQTSFVIT]
RL post-train:  42%|████▎     | 17/40 [5:25:25<7:22:04, 1153.24s/ep, alpha=1.000, buffer=169, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (991 -> 912)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.953e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (995 -> 916)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.941e) by adding 2 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.941e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.941e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.896e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.941e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (996 -> 917)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (996 -> 917)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.979e) by adding 1 Na+ ion(s).
+
RL post-train:  42%|████▎     | 17/40 [5:48:20<7:22:04, 1153.24s/ep, alpha=1.000, buffer=170, crash=Y, wt=MQTSFVIT]
RL post-train:  45%|████▌     | 18/40 [5:48:20<7:27:15, 1219.81s/ep, alpha=1.000, buffer=170, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1000 -> 921)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1005 -> 926)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.218e) by adding 1 Cl- ion(s).
+
RL post-train:  45%|████▌     | 18/40 [6:08:58<7:27:15, 1219.81s/ep, alpha=1.000, buffer=171, crash=Y, wt=MQTSFVIT]
RL post-train:  48%|████▊     | 19/40 [6:08:58<7:08:50, 1225.28s/ep, alpha=1.000, buffer=171, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.979e) by adding 1 Na+ ion(s).
+
RL post-train:  48%|████▊     | 19/40 [6:15:46<7:08:50, 1225.28s/ep, alpha=1.000, buffer=172, crash=Y, wt=MQTSFVIT]
RL post-train:  50%|█████     | 20/40 [6:15:46<5:26:34, 979.75s/ep, alpha=1.000, buffer=172, crash=Y, wt=MQTSFVIT] dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 75 alternate-conformer atoms (998 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 70 alternate-conformer atoms (999 -> 929)
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 25 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 75 alternate-conformer atoms (998 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.204e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 75 alternate-conformer atoms (998 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 75 alternate-conformer atoms (999 -> 924)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 24 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 75 alternate-conformer atoms (998 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 75 alternate-conformer atoms (998 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+
RL post-train:  50%|█████     | 20/40 [6:39:23<5:26:34, 979.75s/ep, alpha=1.000, buffer=173, crash=Y, wt=MQTSFVIT]
RL post-train:  52%|█████▎    | 21/40 [6:39:23<5:51:53, 1111.22s/ep, alpha=1.000, buffer=173, crash=Y, wt=MQTSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.979e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1003 -> 924)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.653e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1001 -> 922)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.012e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1006 -> 927)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (1003 -> 924)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.259e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1002 -> 923)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (999 -> 920)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.892e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 79 alternate-conformer atoms (1008 -> 929)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 79 alternate-conformer atoms (997 -> 918)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.021e) by adding 1 Cl- ion(s).
+Traceback (most recent call last):
+  File "<frozen runpy>", line 198, in _run_module_as_main
+  File "<frozen runpy>", line 88, in _run_code
+  File "/public/home/redelectricity/spice/model/spice_rl/train_post.py", line 993, in <module>
+    raise SystemExit(main())
+                     ^^^^^^
+  File "/public/home/redelectricity/spice/model/spice_rl/train_post.py", line 971, in main
+    train(cfg, struct, seq, base_atoms=base_atoms,
+  File "/public/home/redelectricity/spice/model/spice_rl/train_post.py", line 865, in train
+    raise RuntimeError(
+RuntimeError: 亲本不可救/构建爆炸: 路径 B 连续 15 集 0 存活（Env_fail=(5.770093597471714, 318.16685676574707, 0.0), wt=MQTSFVITDPRKPDNPIIFA...）。换边缘更温和的蛋白重跑。
+
RL post-train:  52%|█████▎    | 21/40 [7:02:52<6:22:36, 1208.22s/ep, alpha=1.000, buffer=173, crash=Y, wt=MQTSFVIT]
+WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
+I0000 00:00:1786742805.073046   31302 cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+I0000 00:00:1786742805.978400   31302 cpu_feature_guard.cc:227] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
+To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
+WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
+I0000 00:00:1786742864.947729   31302 cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.590e).
+E0000 00:00:1786743096.271324   31302 cuda_platform.cc:52] failed call to cuInit: INTERNAL: CUDA error: Failed call to cuInit: UNKNOWN ERROR (303)
+
RL post-train:   0%|          | 0/40 [00:00<?, ?ep/s]dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.590e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 3 Cl- ion(s) to neutralize net charge (+2.694e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.590e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1119 -> 997)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.148e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 117 alternate-conformer atoms (1111 -> 994)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.217e) by adding 2 Na+ ion(s).
+dedup_altloc: dropped 117 alternate-conformer atoms (1105 -> 988)
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.382e) by adding 1 Na+ ion(s).
+
RL post-train:   0%|          | 0/40 [15:32<?, ?ep/s, alpha=1.000, buffer=2, crash=Y, wt=KVFGRCEL]
RL post-train:   2%|▎         | 1/40 [15:32<10:06:18, 932.78s/ep, alpha=1.000, buffer=2, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 122 alternate-conformer atoms (1119 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.956e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1119 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+13.948e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1119 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+13.948e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1119 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+13.948e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1115 -> 997)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.549e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 122 alternate-conformer atoms (1130 -> 1008)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+
RL post-train:   2%|▎         | 1/40 [30:05<10:06:18, 932.78s/ep, alpha=1.000, buffer=42, crash=Y, wt=KVFGRCEL]
RL post-train:   5%|▌         | 2/40 [30:05<9:28:28, 897.58s/ep, alpha=1.000, buffer=42, crash=Y, wt=KVFGRCEL] dedup_altloc: dropped 118 alternate-conformer atoms (1115 -> 997)
+Removed 9 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.459e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1115 -> 997)
+Removed 9 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.451e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1116 -> 998)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 113 alternate-conformer atoms (1109 -> 996)
+Removed 11 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.074e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 114 alternate-conformer atoms (1111 -> 997)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+
RL post-train:   5%|▌         | 2/40 [43:20<9:28:28, 897.58s/ep, alpha=1.000, buffer=48, crash=Y, wt=KVFGRCEL]
RL post-train:   8%|▊         | 3/40 [43:20<8:44:26, 850.46s/ep, alpha=1.000, buffer=48, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 114 alternate-conformer atoms (1111 -> 997)
+Removed 10 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.334e).
+dedup_altloc: dropped 114 alternate-conformer atoms (1111 -> 997)
+Removed 10 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.327e).
+dedup_altloc: dropped 114 alternate-conformer atoms (1111 -> 997)
+Removed 10 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.327e).
+dedup_altloc: dropped 114 alternate-conformer atoms (1109 -> 995)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+
RL post-train:   8%|▊         | 3/40 [57:51<8:44:26, 850.46s/ep, alpha=1.000, buffer=68, crash=Y, wt=KVFGRCEL]
RL post-train:  10%|█         | 4/40 [57:51<8:35:07, 858.55s/ep, alpha=1.000, buffer=68, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 114 alternate-conformer atoms (1109 -> 995)
+Removed 10 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.334e).
+dedup_altloc: dropped 114 alternate-conformer atoms (1109 -> 995)
+Removed 10 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.327e).
+dedup_altloc: dropped 112 alternate-conformer atoms (1109 -> 997)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.674e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 112 alternate-conformer atoms (1109 -> 997)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.724e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 114 alternate-conformer atoms (1112 -> 998)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.133e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 114 alternate-conformer atoms (1108 -> 994)
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.882e) by adding 1 Na+ ion(s).
+
RL post-train:  10%|█         | 4/40 [1:16:16<8:35:07, 858.55s/ep, alpha=1.000, buffer=77, crash=Y, wt=KVFGRCEL]
RL post-train:  12%|█▎        | 5/40 [1:16:16<9:12:51, 947.75s/ep, alpha=1.000, buffer=77, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+12.326e).
+
RL post-train:  12%|█▎        | 5/40 [1:21:38<9:12:51, 947.75s/ep, alpha=1.000, buffer=77, crash=N, wt=KVFGRCEL]
RL post-train:  15%|█▌        | 6/40 [1:21:38<6:56:24, 734.83s/ep, alpha=1.000, buffer=77, crash=N, wt=KVFGRCEL]dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+12.326e).
+dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+12.326e).
+dedup_altloc: dropped 114 alternate-conformer atoms (1107 -> 993)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 114 alternate-conformer atoms (1107 -> 993)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 114 alternate-conformer atoms (1107 -> 993)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 114 alternate-conformer atoms (1107 -> 993)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 114 alternate-conformer atoms (1103 -> 989)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 114 alternate-conformer atoms (1112 -> 998)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 107 alternate-conformer atoms (1099 -> 992)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 107 alternate-conformer atoms (1097 -> 990)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.673e) by adding 1 Na+ ion(s).
+
RL post-train:  15%|█▌        | 6/40 [1:41:26<6:56:24, 734.83s/ep, alpha=1.000, buffer=81, crash=Y, wt=KVFGRCEL]
RL post-train:  18%|█▊        | 7/40 [1:41:26<8:05:41, 883.08s/ep, alpha=1.000, buffer=81, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 114 alternate-conformer atoms (1106 -> 992)
+Removed 10 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.037e).
+dedup_altloc: dropped 114 alternate-conformer atoms (1103 -> 989)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 114 alternate-conformer atoms (1104 -> 990)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 107 alternate-conformer atoms (1095 -> 988)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.156e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 107 alternate-conformer atoms (1093 -> 986)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.363e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 107 alternate-conformer atoms (1094 -> 987)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.156e) by adding 1 Na+ ion(s).
+
RL post-train:  18%|█▊        | 7/40 [2:01:41<8:05:41, 883.08s/ep, alpha=1.000, buffer=82, crash=Y, wt=KVFGRCEL]
RL post-train:  20%|██        | 8/40 [2:01:41<8:47:21, 988.79s/ep, alpha=1.000, buffer=82, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 107 alternate-conformer atoms (1093 -> 986)
+Removed 10 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.919e).
+dedup_altloc: dropped 107 alternate-conformer atoms (1093 -> 986)
+Removed 10 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+11.327e).
+
RL post-train:  20%|██        | 8/40 [2:06:31<8:47:21, 988.79s/ep, alpha=1.000, buffer=82, crash=N, wt=KVFGRCEL]
RL post-train:  22%|██▎       | 9/40 [2:06:31<6:37:57, 770.23s/ep, alpha=1.000, buffer=82, crash=N, wt=KVFGRCEL]dedup_altloc: dropped 107 alternate-conformer atoms (1093 -> 986)
+Removed 10 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.919e).
+dedup_altloc: dropped 107 alternate-conformer atoms (1093 -> 986)
+Removed 10 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.230e).
+dedup_altloc: dropped 105 alternate-conformer atoms (1092 -> 987)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 105 alternate-conformer atoms (1091 -> 986)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 105 alternate-conformer atoms (1094 -> 989)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 107 alternate-conformer atoms (1101 -> 994)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 107 alternate-conformer atoms (1094 -> 987)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 107 alternate-conformer atoms (1092 -> 985)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+
RL post-train:  22%|██▎       | 9/40 [2:36:28<6:37:57, 770.23s/ep, alpha=1.000, buffer=85, crash=Y, wt=KVFGRCEL]
RL post-train:  25%|██▌       | 10/40 [2:36:28<9:03:36, 1087.22s/ep, alpha=1.000, buffer=85, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.873e).
+dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+11.372e).
+
RL post-train:  25%|██▌       | 10/40 [2:41:54<9:03:36, 1087.22s/ep, alpha=1.000, buffer=85, crash=N, wt=KVFGRCEL]
RL post-train:  28%|██▊       | 11/40 [2:41:54<6:52:53, 854.27s/ep, alpha=1.000, buffer=85, crash=N, wt=KVFGRCEL] dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.873e).
+dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.682e).
+
RL post-train:  28%|██▊       | 11/40 [2:48:14<6:52:53, 854.27s/ep, alpha=1.000, buffer=87, crash=Y, wt=KVFGRCEL]
RL post-train:  30%|███       | 12/40 [2:48:14<5:31:20, 710.03s/ep, alpha=1.000, buffer=87, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.682e).
+dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.682e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1087 -> 985)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.289e) by adding 2 Na+ ion(s).
+
RL post-train:  30%|███       | 12/40 [3:03:57<5:31:20, 710.03s/ep, alpha=1.000, buffer=88, crash=Y, wt=DVFGRCEL]
RL post-train:  32%|███▎      | 13/40 [3:03:57<5:51:14, 780.54s/ep, alpha=1.000, buffer=88, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  32%|███▎      | 13/40 [3:08:05<5:51:14, 780.54s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]
RL post-train:  35%|███▌      | 14/40 [3:08:05<4:28:33, 619.74s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  35%|███▌      | 14/40 [3:11:44<4:28:33, 619.74s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]
RL post-train:  38%|███▊      | 15/40 [3:11:44<3:27:50, 498.81s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  38%|███▊      | 15/40 [3:14:35<3:27:50, 498.81s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]
RL post-train:  40%|████      | 16/40 [3:14:35<2:40:03, 400.14s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  40%|████      | 16/40 [3:17:12<2:40:03, 400.14s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]
RL post-train:  42%|████▎     | 17/40 [3:17:12<2:05:24, 327.15s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  42%|████▎     | 17/40 [3:20:09<2:05:24, 327.15s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]
RL post-train:  45%|████▌     | 18/40 [3:20:09<1:43:22, 281.94s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  45%|████▌     | 18/40 [3:24:15<1:43:22, 281.94s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]
RL post-train:  48%|████▊     | 19/40 [3:24:15<1:34:55, 271.23s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  48%|████▊     | 19/40 [3:26:35<1:34:55, 271.23s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]
RL post-train:  50%|█████     | 20/40 [3:26:35<1:17:12, 231.62s/ep, alpha=1.000, buffer=88, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.507e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  50%|█████     | 20/40 [3:32:59<1:17:12, 231.62s/ep, alpha=1.000, buffer=90, crash=Y, wt=DVFGRCEL]
RL post-train:  52%|█████▎    | 21/40 [3:32:59<1:27:54, 277.62s/ep, alpha=1.000, buffer=90, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 107 alternate-conformer atoms (1090 -> 983)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.682e) by adding 2 Cl- ion(s).
+dedup_altloc: dropped 95 alternate-conformer atoms (1072 -> 977)
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 25 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.529e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1082 -> 980)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.711e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+
RL post-train:  52%|█████▎    | 21/40 [3:49:56<1:27:54, 277.62s/ep, alpha=1.000, buffer=91, crash=Y, wt=DVFGRCEL]
RL post-train:  55%|█████▌    | 22/40 [3:49:56<2:29:47, 499.33s/ep, alpha=1.000, buffer=91, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.476e).
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  55%|█████▌    | 22/40 [3:55:56<2:29:47, 499.33s/ep, alpha=1.000, buffer=92, crash=Y, wt=DVFGRCEL]
RL post-train:  57%|█████▊    | 23/40 [3:55:56<2:09:38, 457.57s/ep, alpha=1.000, buffer=92, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  57%|█████▊    | 23/40 [3:58:28<2:09:38, 457.57s/ep, alpha=1.000, buffer=92, crash=N, wt=DVFGRCEL]
RL post-train:  60%|██████    | 24/40 [3:58:28<1:37:33, 365.84s/ep, alpha=1.000, buffer=92, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  60%|██████    | 24/40 [4:03:12<1:37:33, 365.84s/ep, alpha=1.000, buffer=92, crash=N, wt=DVFGRCEL]
RL post-train:  62%|██████▎   | 25/40 [4:03:12<1:25:20, 341.40s/ep, alpha=1.000, buffer=92, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  62%|██████▎   | 25/40 [4:06:00<1:25:20, 341.40s/ep, alpha=1.000, buffer=92, crash=N, wt=DVFGRCEL]
RL post-train:  65%|██████▌   | 26/40 [4:06:00<1:07:30, 289.35s/ep, alpha=1.000, buffer=92, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1079 -> 977)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 102 alternate-conformer atoms (1079 -> 977)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+
RL post-train:  65%|██████▌   | 26/40 [4:18:45<1:07:30, 289.35s/ep, alpha=1.000, buffer=93, crash=Y, wt=DVFGRCEL]
RL post-train:  68%|██████▊   | 27/40 [4:18:45<1:33:35, 431.98s/ep, alpha=1.000, buffer=93, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1081 -> 979)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.742e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1079 -> 977)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.544e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1084 -> 982)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.742e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+
RL post-train:  68%|██████▊   | 27/40 [4:38:48<1:33:35, 431.98s/ep, alpha=1.000, buffer=94, crash=Y, wt=DVFGRCEL]
RL post-train:  70%|███████   | 28/40 [4:38:48<2:12:41, 663.50s/ep, alpha=1.000, buffer=94, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1078 -> 976)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.544e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+dedup_altloc: dropped 102 alternate-conformer atoms (1079 -> 977)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.544e) by adding 1 Cl- ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1078 -> 976)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.544e) by adding 1 Cl- ion(s).
+
RL post-train:  70%|███████   | 28/40 [4:55:06<2:12:41, 663.50s/ep, alpha=1.000, buffer=95, crash=Y, wt=DVFGRCEL]
RL post-train:  72%|███████▎  | 29/40 [4:55:06<2:18:55, 757.75s/ep, alpha=1.000, buffer=95, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  72%|███████▎  | 29/40 [4:57:37<2:18:55, 757.75s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]
RL post-train:  75%|███████▌  | 30/40 [4:57:37<1:35:56, 575.63s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  75%|███████▌  | 30/40 [5:00:21<1:35:56, 575.63s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]
RL post-train:  78%|███████▊  | 31/40 [5:00:21<1:07:51, 452.33s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  78%|███████▊  | 31/40 [5:03:09<1:07:51, 452.33s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]
RL post-train:  80%|████████  | 32/40 [5:03:09<48:55, 366.92s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]  dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  80%|████████  | 32/40 [5:05:55<48:55, 366.92s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]
RL post-train:  82%|████████▎ | 33/40 [5:05:55<35:45, 306.56s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  82%|████████▎ | 33/40 [5:09:54<35:45, 306.56s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]
RL post-train:  85%|████████▌ | 34/40 [5:09:54<28:37, 286.23s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  85%|████████▌ | 34/40 [5:11:46<28:37, 286.23s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]
RL post-train:  88%|████████▊ | 35/40 [5:11:46<19:31, 234.22s/ep, alpha=1.000, buffer=95, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 95 alternate-conformer atoms (1068 -> 973)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.258e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 95 alternate-conformer atoms (1066 -> 971)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.258e) by adding 1 Na+ ion(s).
+dedup_altloc: dropped 102 alternate-conformer atoms (1081 -> 979)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+
RL post-train:  88%|████████▊ | 35/40 [5:28:54<19:31, 234.22s/ep, alpha=1.000, buffer=96, crash=Y, wt=DVFGRCEL]
RL post-train:  90%|█████████ | 36/40 [5:28:54<31:29, 472.29s/ep, alpha=1.000, buffer=96, crash=Y, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  90%|█████████ | 36/40 [5:32:12<31:29, 472.29s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]
RL post-train:  92%|█████████▎| 37/40 [5:32:12<19:30, 390.05s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  92%|█████████▎| 37/40 [5:35:14<19:30, 390.05s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]
RL post-train:  95%|█████████▌| 38/40 [5:35:14<10:55, 327.56s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  95%|█████████▌| 38/40 [5:38:58<10:55, 327.56s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]
RL post-train:  98%|█████████▊| 39/40 [5:38:58<04:56, 296.42s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+dedup_altloc: dropped 102 alternate-conformer atoms (1080 -> 978)
+Removed 10 H(s) to resolve clashes.
+
RL post-train:  98%|█████████▊| 39/40 [5:40:53<04:56, 296.42s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]
RL post-train: 100%|██████████| 40/40 [5:40:53<00:00, 241.95s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]
RL post-train: 100%|██████████| 40/40 [5:40:53<00:00, 511.33s/ep, alpha=1.000, buffer=96, crash=N, wt=DVFGRCEL]
+WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
+I0000 00:00:1786763572.033261    2543 cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+I0000 00:00:1786763572.685606    2543 cpu_feature_guard.cc:227] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
+To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
+WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
+I0000 00:00:1786763589.678898    2543 cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+Added 7 Cl- ion(s) to neutralize net charge (+7.045e).
+E0000 00:00:1786763788.411634    2543 cuda_platform.cc:52] failed call to cuInit: INTERNAL: CUDA error: Failed call to cuInit: UNKNOWN ERROR (303)
+
RL post-train:   0%|          | 0/40 [00:00<?, ?ep/s]Added 7 Cl- ion(s) to neutralize net charge (+7.045e).
+Added 4 Cl- ion(s) to neutralize net charge (+3.809e).
+Added 16 Cl- ion(s) to neutralize net charge (+16.080e).
+Added 16 Cl- ion(s) to neutralize net charge (+16.080e).
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.843e) by adding 1 Cl- ion(s).
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+
RL post-train:   0%|          | 0/40 [16:45<?, ?ep/s, alpha=1.000, buffer=20, crash=Y, wt=KVFGRCEL]
RL post-train:   2%|▎         | 1/40 [16:45<10:53:34, 1005.50s/ep, alpha=1.000, buffer=20, crash=Y, wt=KVFGRCEL]Added 4 Cl- ion(s) to neutralize net charge (+3.700e).
+Added 16 Cl- ion(s) to neutralize net charge (+16.177e).
+Added 16 Cl- ion(s) to neutralize net charge (+16.177e).
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.823e) by adding 1 Na+ ion(s).
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.823e) by adding 1 Na+ ion(s).
+
RL post-train:   2%|▎         | 1/40 [27:25<10:53:34, 1005.50s/ep, alpha=1.000, buffer=40, crash=Y, wt=KVFGRCEL]
RL post-train:   5%|▌         | 2/40 [27:25<8:20:34, 790.37s/ep, alpha=1.000, buffer=40, crash=Y, wt=KVFGRCEL]  Added 3 Cl- ion(s) to neutralize net charge (+3.040e).
+Added 15 Cl- ion(s) to neutralize net charge (+15.177e).
+Added 15 Cl- ion(s) to neutralize net charge (+15.177e).
+
RL post-train:   5%|▌         | 2/40 [33:22<8:20:34, 790.37s/ep, alpha=1.000, buffer=60, crash=Y, wt=KVFGRCEL]
RL post-train:   8%|▊         | 3/40 [33:22<6:05:17, 592.36s/ep, alpha=1.000, buffer=60, crash=Y, wt=KVFGRCEL]Added 15 Cl- ion(s) to neutralize net charge (+15.177e).
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.206e) by adding 1 Cl- ion(s).
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.794e) by adding 1 Na+ ion(s).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+
RL post-train:   8%|▊         | 3/40 [44:34<6:05:17, 592.36s/ep, alpha=1.000, buffer=80, crash=Y, wt=RVFGRCEL]
RL post-train:  10%|█         | 4/40 [44:34<6:14:23, 623.98s/ep, alpha=1.000, buffer=80, crash=Y, wt=RVFGRCEL]Added 4 Cl- ion(s) to neutralize net charge (+4.066e).
+Added 16 Cl- ion(s) to neutralize net charge (+16.206e).
+Added 16 Cl- ion(s) to neutralize net charge (+16.206e).
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.761e) by adding 1 Na+ ion(s).
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+
RL post-train:  10%|█         | 4/40 [58:02<6:14:23, 623.98s/ep, alpha=1.000, buffer=100, crash=Y, wt=RVFGRCEL]
RL post-train:  12%|█▎        | 5/40 [58:02<6:42:46, 690.47s/ep, alpha=1.000, buffer=100, crash=Y, wt=RVFGRCEL]Added 3 Cl- ion(s) to neutralize net charge (+2.905e).
+Added 15 Cl- ion(s) to neutralize net charge (+15.239e).
+Added 15 Cl- ion(s) to neutralize net charge (+15.239e).
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.762e) by adding 1 Na+ ion(s).
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.521e) by adding 2 Na+ ion(s).
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.761e) by adding 1 Na+ ion(s).
+
RL post-train:  12%|█▎        | 5/40 [1:11:12<6:42:46, 690.47s/ep, alpha=1.000, buffer=120, crash=Y, wt=AVFGRCEL]
RL post-train:  15%|█▌        | 6/40 [1:11:12<6:50:25, 724.27s/ep, alpha=1.000, buffer=120, crash=Y, wt=AVFGRCEL]Added 2 Cl- ion(s) to neutralize net charge (+1.905e).
+Added 5 Cl- ion(s) to neutralize net charge (+4.803e).
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.100e) by adding 1 Na+ ion(s).
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.100e) by adding 1 Na+ ion(s).
+
RL post-train:  15%|█▌        | 6/40 [1:22:24<6:50:25, 724.27s/ep, alpha=1.000, buffer=121, crash=Y, wt=AVFGRCEL]
RL post-train:  18%|█▊        | 7/40 [1:22:24<6:28:52, 707.05s/ep, alpha=1.000, buffer=121, crash=Y, wt=AVFGRCEL]Added 5 Cl- ion(s) to neutralize net charge (+4.803e).
+Added 14 Cl- ion(s) to neutralize net charge (+14.238e).
+Added 14 Cl- ion(s) to neutralize net charge (+14.238e).
+Added 14 Cl- ion(s) to neutralize net charge (+14.238e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.714e) by adding 1 Na+ ion(s).
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 27 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.019e) by adding 1 Na+ ion(s).
+
RL post-train:  18%|█▊        | 7/40 [1:41:27<6:28:52, 707.05s/ep, alpha=1.000, buffer=161, crash=Y, wt=AVFGRCEL]
RL post-train:  20%|██        | 8/40 [1:41:27<7:31:11, 845.98s/ep, alpha=1.000, buffer=161, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.835e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.170e) by adding 1 Na+ ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.363e) by adding 2 Na+ ion(s).
+
RL post-train:  20%|██        | 8/40 [1:50:45<7:31:11, 845.98s/ep, alpha=0.999, buffer=162, crash=Y, wt=AVFGRCEL]
RL post-train:  22%|██▎       | 9/40 [1:50:45<6:30:28, 755.77s/ep, alpha=0.999, buffer=162, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.267e) by adding 1 Na+ ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.267e) by adding 1 Na+ ion(s).
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.671e) by adding 1 Cl- ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.700e) by adding 1 Na+ ion(s).
+
RL post-train:  22%|██▎       | 9/40 [2:09:31<6:30:28, 755.77s/ep, alpha=0.999, buffer=163, crash=Y, wt=AVFGRCEL]
RL post-train:  25%|██▌       | 10/40 [2:09:31<7:15:05, 870.19s/ep, alpha=0.999, buffer=163, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.702e) by adding 1 Cl- ion(s).
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.568e) by adding 1 Cl- ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.568e) by adding 1 Cl- ion(s).
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 24 clashing water molecule(s) near mutated residues.
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 24 clashing water molecule(s) near mutated residues.
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.568e) by adding 1 Cl- ion(s).
+
RL post-train:  25%|██▌       | 10/40 [2:29:28<7:15:05, 870.19s/ep, alpha=0.999, buffer=164, crash=Y, wt=AVFGRCEL]
RL post-train:  28%|██▊       | 11/40 [2:29:28<7:48:58, 970.28s/ep, alpha=0.999, buffer=164, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+
RL post-train:  28%|██▊       | 11/40 [2:33:52<7:48:58, 970.28s/ep, alpha=0.999, buffer=165, crash=Y, wt=AVFGRCEL]
RL post-train:  30%|███       | 12/40 [2:33:52<5:52:30, 755.37s/ep, alpha=0.999, buffer=165, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.835e) by adding 1 Na+ ion(s).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.835e) by adding 1 Na+ ion(s).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.835e) by adding 1 Na+ ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.835e) by adding 1 Na+ ion(s).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.835e) by adding 1 Na+ ion(s).
+
RL post-train:  30%|███       | 12/40 [2:56:49<5:52:30, 755.37s/ep, alpha=0.999, buffer=166, crash=Y, wt=AVFGRCEL]
RL post-train:  32%|███▎      | 13/40 [2:56:49<7:04:35, 943.54s/ep, alpha=0.999, buffer=166, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+
RL post-train:  32%|███▎      | 13/40 [3:05:38<7:04:35, 943.54s/ep, alpha=0.999, buffer=167, crash=Y, wt=AVFGRCEL]
RL post-train:  35%|███▌      | 14/40 [3:05:38<5:54:35, 818.30s/ep, alpha=0.999, buffer=167, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.853e) by adding 1 Na+ ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.850e) by adding 1 Na+ ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+
RL post-train:  35%|███▌      | 14/40 [3:21:36<5:54:35, 818.30s/ep, alpha=0.999, buffer=168, crash=Y, wt=AVFGRCEL]
RL post-train:  38%|███▊      | 15/40 [3:21:36<5:58:34, 860.60s/ep, alpha=0.999, buffer=168, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+
RL post-train:  38%|███▊      | 15/40 [3:26:09<5:58:34, 860.60s/ep, alpha=0.999, buffer=169, crash=Y, wt=AVFGRCEL]
RL post-train:  40%|████      | 16/40 [3:26:09<4:33:26, 683.59s/ep, alpha=0.999, buffer=169, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.206e) by adding 1 Na+ ion(s).
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.674e) by adding 2 Na+ ion(s).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 25 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.138e) by adding 1 Na+ ion(s).
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 24 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.489e) by adding 2 Na+ ion(s).
+
RL post-train:  40%|████      | 16/40 [3:47:22<4:33:26, 683.59s/ep, alpha=0.999, buffer=170, crash=Y, wt=AVFGRCEL]
RL post-train:  42%|████▎     | 17/40 [3:47:22<5:29:58, 860.82s/ep, alpha=0.999, buffer=170, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.267e) by adding 1 Na+ ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+
RL post-train:  42%|████▎     | 17/40 [3:56:23<5:29:58, 860.82s/ep, alpha=0.999, buffer=171, crash=Y, wt=AVFGRCEL]
RL post-train:  45%|████▌     | 18/40 [3:56:23<4:40:27, 764.86s/ep, alpha=0.999, buffer=171, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.231e) by adding 1 Na+ ion(s).
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.632e) by adding 2 Na+ ion(s).
+
RL post-train:  45%|████▌     | 18/40 [4:05:18<4:40:27, 764.86s/ep, alpha=0.999, buffer=172, crash=Y, wt=AVFGRCEL]
RL post-train:  48%|████▊     | 19/40 [4:05:18<4:03:31, 695.80s/ep, alpha=0.999, buffer=172, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.267e) by adding 2 Na+ ion(s).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+
RL post-train:  48%|████▊     | 19/40 [4:16:30<4:03:31, 695.80s/ep, alpha=0.999, buffer=173, crash=Y, wt=AVFGRCEL]
RL post-train:  50%|█████     | 20/40 [4:16:30<3:49:35, 688.75s/ep, alpha=0.999, buffer=173, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+
RL post-train:  50%|█████     | 20/40 [4:25:24<3:49:35, 688.75s/ep, alpha=0.999, buffer=174, crash=Y, wt=AVFGRCEL]
RL post-train:  52%|█████▎    | 21/40 [4:25:24<3:23:20, 642.14s/ep, alpha=0.999, buffer=174, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+
RL post-train:  52%|█████▎    | 21/40 [4:39:11<3:23:20, 642.14s/ep, alpha=0.999, buffer=175, crash=Y, wt=AVFGRCEL]
RL post-train:  55%|█████▌    | 22/40 [4:39:11<3:29:19, 697.76s/ep, alpha=0.999, buffer=175, crash=Y, wt=AVFGRCEL]Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 1 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+3.733e).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.506e) by adding 1 Na+ ion(s).
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+Traceback (most recent call last):
+  File "<frozen runpy>", line 198, in _run_module_as_main
+  File "<frozen runpy>", line 88, in _run_code
+  File "/public/home/redelectricity/spice/model/spice_rl/train_post.py", line 993, in <module>
+    help="输出标签（伪标签文件名前缀、pathb_candidates 行）。"
+     ^^^^^^^
+  File "/public/home/redelectricity/spice/model/spice_rl/train_post.py", line 971, in main
+    _pbar.update(1)
+^^^^^^^^^^^^^^^^^^^
+  File "/public/home/redelectricity/spice/model/spice_rl/train_post.py", line 865, in train
+    print("  [warn] 新亲本重建失败（继续用旧结构/旧状态）")
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+RuntimeError: 亲本不可救/构建爆炸: 路径 B 连续 15 集 0 存活（Env_fail=(10.0, 303.0, 0.0), wt=AVFGRCELAAAMKHHGLDNY...）。换边缘更温和的蛋白重跑。
+
RL post-train:  55%|█████▌    | 22/40 [4:50:28<3:57:39, 792.22s/ep, alpha=0.999, buffer=175, crash=Y, wt=AVFGRCEL]
diff --git a/fifth_mut/45k_119181327.out b/fifth_mut/45k_119181327.out
new file mode 100644
index 0000000000000000000000000000000000000000..5e834df5cb5fb7183d14fa06572a755897d619b7
--- /dev/null
+++ b/fifth_mut/45k_119181327.out
@@ -0,0 +1,7471 @@
+[45k] config=/public/home/redelectricity/spice/model/../data/data_efficiency/n45000/posttrain.yaml  max_episodes=40
+[self-heal] n45000 输出隔离 OK
+[local] 7qf3: 已在 atoms_shard_0003.parquet，跳过联网
+[done] parquet dir: /public/home/redelectricity/spice/data/parquet_hpc
+[local] 6qqe: 已在 atoms_shard_0006.parquet，跳过联网
+[done] parquet dir: /public/home/redelectricity/spice/data/parquet_hpc
+[local] 8d8f: 已在 atoms_shard_0019.parquet，跳过联网
+[done] parquet dir: /public/home/redelectricity/spice/data/parquet_hpc
+=== [n45000] 7qf3 RL start Fri Aug 14 22:19:03 CST 2026 ===
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 181.90 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6062 solvent mols in 636 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42182 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 989 (136728 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1507 (103619 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1297 (209544 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1297 (177820 -> 100000)
+数据管线初始结构: MEKSFVITDPRLPDNPIIFASDGFLELTEY... n_res=116
+[自检] reward归一化: True | clampA+B: True | place_sidechain: True | pred_ca默认: True
+快筛通过: U=-806141.4 kcal/mol，进入双路探索
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 181.90 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6062 solvent mols in 634 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41487 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 945 (136118 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.31 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6039 / 6109 solvent mols in 644 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41826 ms
+Warn: 43 atom(s) hit accel clamp on step 0, first atom 970 (106845 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 1, first atom 1099 (148756 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 988 (127228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1179 (182705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1178 (112070 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1178 (104276 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.93 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6029 / 6097 solvent mols in 645 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44883 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.93 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6029 / 6097 solvent mols in 651 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 49814 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 949 (398847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1300 (117551 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 949 (129692 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1164 (242138 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 998 (101465 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1391 (104222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1314 (126311 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1296 (120581 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 988 (114522 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1381 (107357 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1304 (160324 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1157 (150284 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1162 (107381 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1300 (108205 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 966 (102799 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1167 (107537 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1305 (131483 -> 100000)
+[anchor] m5 基线: 0.046
+[ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 324.7762312889099, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:E>Q;3:K>T
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>P
+  存活突变体: PEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.94, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>W;2:E>Q
+  存活突变体: WQKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_2_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>P;116:L>Y
+  存活突变体: MEPSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGY (steps=20, Q=0.94, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_3_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>G;2:E>F;3:K>D
+  存活突变体: GFDSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.94, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_4_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>P
+  存活突变体: MEPSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_5_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>V;2:E>F;3:K>V
+  存活突变体: VFVSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_6_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:L>V
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.91, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep000_7_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MQTSFVITDPRLPDNPIIFA... (n_res=116)
+伪标签回流: 8 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 64 条）
+[ep 0] alpha=1.000 buffer=20 | wt=MQTSFVITDPRLPDNPIIFA | 1690s
+[ep 0] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.42 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6040 / 6113 solvent mols in 644 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46434 ms
+Warn: 41 atom(s) hit accel clamp on step 0, first atom 954 (109228 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 1, first atom 967 (160669 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 984 (106670 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1099 (220398 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1095 (124627 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 984 (110564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1099 (134577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1107 (103226 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.05 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6030 / 6100 solvent mols in 647 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45559 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.05 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6030 / 6100 solvent mols in 645 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 48915 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 978 (117561 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 983 (116298 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1281 (100569 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 983 (127627 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 983 (117784 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1281 (108268 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 44 atom(s) hit accel clamp on step 0, first atom 951 (1267772 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 1, first atom 997 (117313 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 951 (110490 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 3, first atom 1183 (172996 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1183 (169017 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1182 (105857 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1184 (233602 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1182 (131280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1182 (104933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1182 (112225 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 985 (105314 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 983 (128584 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 944 (121112 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.49 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6039 / 6115 solvent mols in 642 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41363 ms
+Warn: 39 atom(s) hit accel clamp on step 0, first atom 948 (124718 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 1, first atom 961 (138572 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 978 (104534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1093 (226985 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1089 (127886 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 5, first atom 978 (102805 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1093 (218429 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1093 (101814 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.11 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6031 / 6103 solvent mols in 645 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 51821 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.11 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6031 / 6103 solvent mols in 644 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47084 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 937 (141421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1262 (124273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1280 (103802 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1280 (170240 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1280 (191374 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 937 (116762 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1280 (100603 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 943 (108541 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1368 (103659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1294 (101294 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 937 (138134 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1262 (146064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1280 (264519 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1280 (133915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 937 (124471 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 937 (141920 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1262 (162208 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1280 (398195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1280 (111398 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 937 (120451 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 978 (155063 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1368 (104258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1294 (104710 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1294 (105127 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 972 (126433 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1262 (128145 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1280 (218597 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1280 (155668 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 978 (144116 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1368 (106829 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1294 (102118 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1294 (108632 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 975 (127067 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1283 (120339 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1283 (105039 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1265 (118227 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.68 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6046 / 6122 solvent mols in 640 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41422 ms
+Warn: 39 atom(s) hit accel clamp on step 0, first atom 955 (163951 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 983 (119925 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1162 (173812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1164 (114597 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1164 (113765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1162 (116115 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1164 (123987 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.31 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6037 / 6109 solvent mols in 708 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47817 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.31 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6037 / 6109 solvent mols in 641 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 49107 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 967 (156267 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1491 (113432 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1280 (278525 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1280 (210054 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.31 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6037 / 6109 solvent mols in 642 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42081 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 973 (121912 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 940 (337323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 949 (109128 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 949 (150915 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 967 (106278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1275 (169127 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 42 atom(s) hit accel clamp on step 0, first atom 930 (323933 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 1, first atom 930 (149015 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 930 (148920 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 930 (131396 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1710 (155705 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1173 (242153 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1173 (106323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1174 (101735 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1172 (105641 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1176 (101796 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 928 (135679 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1274 (176756 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1256 (150315 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 938 (138351 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.75 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6048 / 6124 solvent mols in 651 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42787 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 930 (265356 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1344 (147750 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.37 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6039 / 6111 solvent mols in 648 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44538 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.37 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6039 / 6111 solvent mols in 640 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46379 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 934 (102633 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 936 (201822 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 936 (150072 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 971 (130157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1354 (102837 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 973 (113171 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1356 (100384 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 973 (183685 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1356 (102065 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1282 (111178 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 936 (100572 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1356 (103214 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1282 (111086 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 973 (121149 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1356 (103337 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 971 (197926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1490 (102280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1280 (136647 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1262 (120973 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.74 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6048 / 6124 solvent mols in 639 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42200 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 936 (140444 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1342 (101510 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1474 (101255 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.37 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6039 / 6111 solvent mols in 643 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43429 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.37 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6039 / 6111 solvent mols in 654 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42220 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 967 (158194 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1766 (100383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1276 (106020 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 183.84 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6051 / 6127 solvent mols in 640 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45016 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 950 (146485 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1338 (106972 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 630 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43296 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 629 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42087 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 972 (203592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1490 (101988 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1273 (225682 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1273 (107329 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1273 (112360 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 970 (150029 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1254 (122909 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1271 (108853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1271 (496121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1271 (265632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1271 (163147 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1063 (107265 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 971 (155671 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1255 (112864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1272 (104291 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1022 (108131 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1272 (268609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1272 (125372 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 967 (130206 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1268 (244384 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1268 (139081 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1268 (131923 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1060 (109858 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 972 (234147 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1338 (102409 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1490 (104001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1273 (150800 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1256 (109134 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 935 (100951 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1519 (114466 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1449 (153176 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1273 (166621 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 7, first atom 1025 (134707 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 972 (184139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1519 (108743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1449 (326404 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1273 (172942 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1256 (113744 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1017 (113675 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1250 (244616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1267 (217809 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1267 (149056 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1267 (483016 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1267 (255949 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1267 (111478 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1059 (103195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1267 (105376 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 12, first atom 1250 (153823 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+Warn: 54 atom(s) hit non-finite accel (NaN/INF) on step 0, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 629 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43566 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 965 (118280 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1016 (171184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1016 (101654 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1266 (214201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1266 (296827 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 966 (133625 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1340 (129924 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1017 (119510 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1267 (322894 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1267 (303441 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 626 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41666 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 962 (116513 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1474 (102223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1268 (131712 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1020 (108606 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 637 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 52089 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 928 (148629 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1349 (124248 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 928 (122857 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 55 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1023 (317719 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1344 (130891 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1271 (158962 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1254 (117764 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 50 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1022 (111734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1343 (127293 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1270 (238081 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1270 (167609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1253 (139604 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 933 (323893 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 933 (144065 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1271 (295787 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1271 (217713 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1022 (102197 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1343 (126983 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1270 (182444 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1253 (161451 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1013 (165867 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1334 (133862 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1261 (173344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1244 (137941 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 46 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1034 (131252 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1357 (136307 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1284 (186020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1267 (135978 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 56 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 924 (111314 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1341 (126391 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1268 (130164 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 629 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47213 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 967 (107827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1341 (125200 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 627 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41903 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1022 (127985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1272 (166445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1272 (122304 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 924 (103019 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1470 (106440 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1264 (105273 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1014 (274078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1468 (103759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1262 (137527 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 931 (110161 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1012 (120702 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1468 (106122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1262 (151942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1262 (142375 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 46 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 40 atom(s) hit accel clamp on step 0, first atom 951 (289071 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 979 (103540 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 968 (112747 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1080 (143588 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 5, first atom 1161 (124505 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 928 (106661 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 937 (119963 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 937 (170016 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1017 (103733 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1015 (151504 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1015 (131388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1264 (156618 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1264 (121504 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 926 (118605 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1476 (104791 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1020 (148098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 926 (102646 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 53 (inf -> 100000)
+[ep 1] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (3.215574860572815, 324.64531564712524, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>V;97:Q>G
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep001_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>V
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep001_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>V
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>V
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 111:N>H
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPHPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep001_2_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>V;111:N>H
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPHPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep001_3_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>V
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 97:Q>G
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.91, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep001_4_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MQTSFVITDPRLPDNPIIFA... (n_res=116)
+伪标签回流: 13 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 104 条）
+[ep 2] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 328.7647693157196, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 41:R>A;51:A>L;55:K>C
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.94, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep002_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 51:A>L;55:K>C
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep002_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 41:R>A;51:A>L;55:K>C
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 41:R>A;51:A>L;55:K>C
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 51:A>L;55:K>C
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 41:R>A
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep002_2_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 51:A>L;55:K>C
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 41:R>A;51:A>L
+  存活突变体: MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep002_3_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MQTSFVITDPRLPDNPIIFA... (n_res=116)
+伪标签回流: 17 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 136 条）
+[ep 3] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 325.66927540302277, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+[ep 4] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 296.1091967821121, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 12:L>K
+  存活突变体: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep004_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>F;3:T>Q;12:L>W
+  存活突变体: FQQSFVITDPRWPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep004_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>E;2:Q>T
+  突变构建失败（pred_ca 与 wild 均失败）: Unable to find AA mapping
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>C
+  存活突变体: CQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep004_2_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>F
+  存活突变体: FQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep004_3_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>C
+  存活突变体: MCTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep004_4_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>E;2:Q>W;3:T>C
+  突变构建失败（pred_ca 与 wild 均失败）: Unable to find AA mapping
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:T>W
+  存活突变体: MQWSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.94, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep004_5_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MQTSFVITDPRKPDNPIIFA... (n_res=116)
+伪标签回流: 23 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 184 条）
+[ep 5] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.4233436174690723, 298.27725037932396, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>T
+  存活突变体: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep005_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>T
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 67:T>P;69:Q>T;76:S>C
+  存活突变体: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVTLINYTKCGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep005_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 67:T>P
+  存活突变体: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep005_2_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 76:S>C
+  存活突变体: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKCGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep005_3_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 67:T>P;76:S>C
+  存活突变体: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVQLINYTKCGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep005_4_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 67:T>P
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>T
+  [warn] 本集重复存活，跳过重复写盘: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MQTSFVITDPRKPDNPIIFA... (n_res=116)
+伪标签回流: 28 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 224 条）
+[ep 6] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.226164422929287, 296.2905640602112, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 95:E>A
+  存活突变体: MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.94, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_7qf3_ep006_0_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MQTSFVITDPRKPDNPIIFA... (n_res=116)
+伪标签回流: 29 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 232 条）
+[ep 7] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 62:D>K;69:T>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:T>R;75:K>M
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:T>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 62:D>K;75:K>M
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 62:D>K;69:T>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 62:D>K;69:T>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 62:D>K;69:T>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 75:K>M
+[ep 8] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>N
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>A;3:T>M
+[ep 9] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Q;3:T>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>V;3:T>H
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>I;3:T>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>I
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:T>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>P;2:Q>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>Y;3:T>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Q;2:Q>D;3:T>V
+[ep 10] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>S;2:Q>P;3:T>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>D
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Y;2:Q>G;3:T>S
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>A
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>A;3:T>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>C;2:Q>K;3:T>D
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>N;2:Q>M
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>W;2:Q>D;3:T>S
+[ep 10] Head D 置信度 loss: 0.2381
+[ep 10] alpha=1.000 buffer=163 | wt=MQTSFVITDPRKPDNPIIFA | 12800s
+[ep 10] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 632 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46691 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 967 (131784 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1341 (115050 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1474 (109902 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1268 (153228 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 627 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44837 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1015 (308383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1336 (103938 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1013 (147601 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1334 (109322 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1244 (104801 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 961 (177380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1497 (149439 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1497 (109662 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 928 (232368 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1346 (107080 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 53 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 922 (525845 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1337 (114250 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1264 (104734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1247 (100338 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 968 (101923 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1504 (109797 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1125 (110386 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1503 (112669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1268 (108427 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1019 (226885 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1339 (104309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1017 (100922 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 634 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 48693 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 967 (122108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1474 (107495 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 633 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45263 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 971 (104895 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1345 (125150 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1255 (103045 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 971 (100187 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1345 (126967 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1255 (121642 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 969 (103585 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1343 (126195 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1253 (122052 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 971 (158930 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1345 (114250 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1255 (119075 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 626 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42542 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 962 (114405 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1341 (126052 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1474 (111906 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1020 (100503 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 627 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44753 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1119 (513381 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1339 (103778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1266 (119425 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1249 (110409 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 924 (114521 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1341 (109804 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1268 (113106 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 627 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 50775 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 932 (179912 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 626 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42908 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 922 (298923 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1339 (114603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1472 (102420 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1266 (108723 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1249 (118360 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 925 (110785 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1019 (117859 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1475 (104872 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1252 (115541 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 970 (124315 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1344 (110899 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1021 (101533 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1254 (127066 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 922 (138844 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1339 (109063 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1472 (100778 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1249 (116013 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1019 (106017 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1342 (111197 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1252 (115883 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 922 (377151 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 922 (186568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1472 (100687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1266 (103965 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1249 (104165 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 927 (127195 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1021 (123386 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1477 (102843 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1021 (124641 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 925 (455463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1342 (115025 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1475 (106395 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1019 (106187 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1252 (112433 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 629 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 49461 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 962 (173238 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1341 (122617 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1474 (103002 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 630 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45337 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 924 (235835 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1504 (139772 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 50 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 934 (100844 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1520 (101335 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1491 (121714 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1268 (102683 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 57 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1011 (109803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1496 (115568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1467 (112700 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1244 (100039 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1022 (115383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1506 (106349 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1477 (114640 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1254 (105227 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 51 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 968 (134180 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1504 (113472 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1475 (102277 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1019 (102136 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1252 (102404 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 968 (119949 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1504 (109767 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1475 (103746 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1269 (100130 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 50 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1014 (119526 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1499 (140260 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1247 (106764 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 960 (159808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1520 (140835 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1491 (132223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1036 (106357 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1268 (100681 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 56 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 626 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43544 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 962 (129530 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1309 (106026 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 627 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42104 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 975 (147351 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1482 (108115 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1256 (353963 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1479 (109327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1273 (110438 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1017 (201008 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1017 (111850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1267 (135464 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1250 (123465 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1017 (133468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1473 (100021 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 975 (100537 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1482 (102792 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 970 (114635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1477 (108973 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 625 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43795 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 967 (124799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1341 (132056 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1474 (104214 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 626 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45298 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 922 (118855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1322 (121525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1232 (118566 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1110 (107030 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1326 (106053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1236 (104027 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 966 (119592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1339 (119593 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 966 (159813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1339 (118442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1249 (108546 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 965 (127492 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1337 (124582 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1247 (105598 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 966 (133677 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1339 (121189 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 962 (175138 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1335 (117480 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1245 (112047 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1007 (195220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1328 (124431 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1238 (116683 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 628 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47157 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 967 (156229 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1686 (114825 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1686 (133961 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 627 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43382 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 930 (131319 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 947 (114110 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1471 (104171 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 933 (109333 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 967 (139553 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1503 (105834 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 968 (162418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1504 (114232 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1252 (102740 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 975 (118467 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1511 (101883 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 53 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 944 (150304 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 53 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 626 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42436 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 962 (182529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1341 (143954 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1474 (105966 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 627 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45260 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1162 (109708 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1342 (107900 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1252 (105611 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 625 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41486 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 924 (231426 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 924 (116568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 924 (148032 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1020 (137912 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 625 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43494 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 925 (167723 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1269 (160936 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1269 (127074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1252 (108511 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 35 atom(s) hit accel clamp on step 0, first atom 939 (331731 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 1, first atom 985 (108609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 965 (100211 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1322 (103928 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1027 (112490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1322 (214042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1322 (108521 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 968 (111340 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1269 (228600 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1269 (234620 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1252 (111177 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 925 (224604 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1252 (142243 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1269 (139346 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1269 (285280 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1021 (121463 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 968 (123432 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1269 (181738 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1269 (141376 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 7, first atom 1061 (102074 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1253 (600846 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1270 (107399 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 968 (120205 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1269 (217172 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1269 (194718 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1252 (120915 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 968 (124722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1269 (181702 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1269 (125049 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 7, first atom 1021 (106089 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+[ep 11] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>S
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>A
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Q;2:Q>A;3:T>D
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Y;2:Q>A;3:T>A
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>V
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>R;2:Q>A
+[ep 12] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 111:N>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 111:N>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 112:P>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 111:N>Y
+[ep 13] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 105:D>P;107:E>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 105:D>N
+[ep 14] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 107:E>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 104:L>I;107:E>P;113:L>F
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 104:L>I;113:L>F
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 107:E>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 107:E>P;113:L>F
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 107:E>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>F
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 104:L>I;107:E>P;113:L>F
+[ep 15] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>R;2:Q>K;3:T>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>C;3:T>S
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>R;2:Q>T;3:T>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>R;3:T>R
+[ep 16] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 104:L>W;113:L>F
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 104:L>W
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 104:L>W;113:L>F
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>F
+[ep 17] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:R>C;12:K>L;14:D>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:R>C;12:K>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 12:K>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 12:K>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 12:K>V
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 12:K>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 12:K>L;14:D>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:R>C
+[ep 18] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>I
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>E;2:Q>A;3:T>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>F;3:T>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:Q>R;3:T>Q
+[ep 19] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>E
+[ep 20] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>K;61:R>Y;65:E>W
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 61:R>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>K;61:R>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>K
+[ep 20] Head D 置信度 loss: 0.2351
+[ep 20] alpha=1.000 buffer=173 | wt=MQTSFVITDPRKPDNPIIFA | 23963s
+[ep 20] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 632 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 53113 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 962 (138262 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1474 (102825 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1018 (110959 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5927 / 6080 solvent mols in 625 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44922 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 969 (122125 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1257 (110101 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 932 (500718 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 6, first atom 1022 (114293 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 937 (127647 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 937 (103167 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 6, first atom 1026 (167898 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 64 atom(s) hit accel clamp on step 0, first atom 167 (134238 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 1, first atom 937 (129912 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 938 (116094 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 3, first atom 162 (168021 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 4, first atom 940 (168403 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 5, first atom 164 (139116 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 6, first atom 939 (1745014 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 7, first atom 937 (100777 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1082 (161956 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1077 (100039 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1082 (568973 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 939 (108736 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 939 (122059 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1078 (150533 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 960 (265628 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 176 (128475 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1075 (115256 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 940 (164830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 940 (113434 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1082 (2571148 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 170 (121796 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1082 (129156 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1085 (372323 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 960 (119951 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 960 (111195 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1074 (738809 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1091 (148579 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1078 (122475 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1092 (198190 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1092 (171802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1091 (634998 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1091 (415814 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 852 (155935 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1095 (105327 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1094 (355544 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1094 (448632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1524 (3311840 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 40, first atom 633 (264151056 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1524 (165052 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1524 (164081 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1088 (117423 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1090 (250275 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1090 (133997 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 46, first atom 646 (4298100 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 968 (104111 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1254 (121823 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1023 (127097 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1013 (425426 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1244 (127846 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 46 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1032 (376374 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1263 (115936 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 56 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 928 (134738 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1246 (106100 -> 100000)
+Warn: 41 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+[ep 21] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.770093597471714, 318.16685676574707, 0.0)
+  父引擎就绪（溶剂复用路径，116 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:T>P;10:P>L;22:D>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>L;22:D>K
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 46/400 (T=134K, U=1.729e12)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:M>P;3:T>A;10:P>N
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:T>W
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:T>P;10:P>A;22:D>S
+=== [n45000] 7qf3 RL FAILED (跳过，继续下一个) Sat Aug 15 05:26:30 CST 2026 ===
+=== [n45000] 6qqe RL start Sat Aug 15 05:26:30 CST 2026 ===
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 594 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43794 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1075 (113461 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1415 (103333 -> 100000)
+数据管线初始结构: KVFGRCELAAAMKRHGLDNYRGYSLGNWVC... n_res=129
+[自检] reward归一化: True | clampA+B: True | place_sidechain: True | pred_ca默认: True
+快筛通过: U=-765543.4 kcal/mol，进入双路探索
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 591 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45566 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1075 (126371 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.92 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 591 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47104 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1069 (113765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1598 (383247 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 401, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 588 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44335 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1234 (102694 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1402 (170348 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1674 (103475 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1216 (106519 -> 100000)
+[anchor] m5 基线: 0.134
+[ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 283.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 105:M>F;129:L>Q
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGFNAWVAWRNRCKGTDVQAWIRGCRQ (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep000_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>T;105:M>F
+  存活突变体: TVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGFNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep000_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>G
+  存活突变体: GVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep000_2_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 32 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 256 条）
+[ep 0] alpha=1.000 buffer=2 | wt=KVFGRCELAAAMKRHGLDNY | 929s
+[ep 0] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.85 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5694 solvent mols in 599 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42318 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1220 (109618 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.83 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5693 solvent mols in 593 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45162 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.83 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5693 solvent mols in 593 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43248 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1080 (128425 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1485 (115883 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1799 (119464 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.83 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5693 solvent mols in 589 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40515 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 54 atom(s) hit accel clamp on step 0, first atom 761 (1294423168 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1080 (118876 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 2, first atom 1699 (133312 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1713 (200035 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 4, first atom 769 (114772 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 1158 (151818 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 6, first atom 1360 (125644 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 761 (2786004 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 761 (31180130 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 761 (164752 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1713 (160885 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1713 (123307 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 180 (321330 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 180 (275689 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1178 (188492 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 180 (157533 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1708 (163270 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1141 (284766 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1141 (101495 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1141 (105917 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1141 (194964 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1141 (110727 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1176 (6179732 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 769 (127556 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1176 (151151 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1141 (116180 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1179 (431185 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 182 (153449 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1174 (108530 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1174 (106465 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1174 (441907 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1174 (592396 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1176 (118997 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1177 (824192 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1177 (315309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1176 (229544 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1176 (103840 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1724 (207744 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1173 (163849 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1173 (151633 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1723 (217562 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1732 (131606 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1723 (208516 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1723 (106290 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1176 (109569 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1175 (123807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1724 (162299 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1170 (114402 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1715 (136187 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1714 (103271 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1172 (100659 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1066 (118094 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1497 (136706 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.93 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5623 / 5697 solvent mols in 585 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41736 ms
+Warn: 49 atom(s) hit accel clamp on step 0, first atom 761 (2543550976 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 762 (129441 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 2, first atom 761 (197573 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 753 (380715 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 4, first atom 1331 (115412 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 1685 (132614 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 6, first atom 761 (142959 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 762 (141248 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 784 (141048 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1146 (176768 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1206 (234041 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1206 (101260 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 768 (307911 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1146 (157516 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 768 (106814 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1206 (518745 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1206 (277354 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 763 (128986 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 762 (119342 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1657 (115335 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 762 (1615371 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1203 (120511 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1674 (101397 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1684 (200743 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1674 (131615 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 769 (182687 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1684 (182471 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1684 (125782 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1684 (224269 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1699 (114613 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1684 (120599 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 778 (109451 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1684 (189701 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1698 (445264 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1674 (101393 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1698 (238007 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1708 (225817 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1674 (100662 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1692 (104300 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1684 (241832 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1674 (100082 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1689 (140882 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1698 (148596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1685 (153611 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1699 (130642 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1674 (111848 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1706 (101266 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1698 (109536 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1699 (141698 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1698 (116586 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1693 (107440 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1693 (226164 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1674 (112797 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1696 (169534 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1698 (228013 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1700 (159226 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1707 (148347 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1686 (123328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1693 (100854 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1706 (103221 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1700 (123215 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1693 (112885 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1708 (119166 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1699 (229987 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 405, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.90 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5623 / 5696 solvent mols in 589 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45607 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 59 atom(s) hit accel clamp on step 0, first atom 762 (451504645341184 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 81 atom(s) hit accel clamp on step 0, first atom 204 (115788 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 1, first atom 760 (328173 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 2, first atom 760 (2094297 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 3, first atom 760 (201252 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 213 (1591546 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 5, first atom 213 (596619 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 6, first atom 213 (140979 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 7, first atom 210 (143013 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 212 (687514 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 9, first atom 434 (1359588 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 432 (799010 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 432 (204047 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 12, first atom 761 (347586 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 432 (280971 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 760 (163961 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 15, first atom 761 (267230 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 16, first atom 422 (721700 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 17, first atom 762 (163401 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 18, first atom 748 (2138280 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 19, first atom 748 (7100644 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 20, first atom 180 (354933 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 21, first atom 166 (620342 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 22, first atom 761 (349986 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 23, first atom 761 (4050416 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 24, first atom 748 (1267222 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 25, first atom 748 (339922 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 26, first atom 154 (569545 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 27, first atom 761 (233945 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 28, first atom 152 (142357 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 29, first atom 151 (815406 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 30, first atom 150 (11229481 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 31, first atom 150 (500902 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 32, first atom 150 (111627 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 33, first atom 150 (127597 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 34, first atom 747 (107553 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 35, first atom 760 (103575 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 36, first atom 756 (437181 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 37, first atom 151 (131528 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 38, first atom 151 (122929 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 39, first atom 152 (446016 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 40, first atom 747 (1386270 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 53 atom(s) hit accel clamp on step 0, first atom 761 (58552124 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 1080 (183569 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1364 (109255 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 762 (185022 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1368 (138281 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1697 (204929 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1703 (102814 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 761 (209417 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1697 (256554 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1735 (135181 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1710 (123736 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1705 (137415 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1705 (205347 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1159 (164702 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1159 (106996 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 1710 (152610 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1710 (353267 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1160 (186378 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1160 (166194 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1213 (112594 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 763 (243258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1711 (1357536 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1696 (154913 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1668 (121272 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1711 (131470 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1720 (142960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1696 (267407 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1668 (112997 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1668 (105680 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1711 (117443 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1711 (315259 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1711 (117723 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1711 (106088 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1710 (165119 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1710 (112155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1710 (402304 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1710 (641060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1710 (271013 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1711 (175808 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1706 (721648 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1706 (251566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1706 (101759 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 84, first atom 1712 (128672 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.96 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5698 solvent mols in 593 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45176 ms
+Warn: 53 atom(s) hit accel clamp on step 0, first atom 761 (765366272 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 1, first atom 761 (423586 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 1346 (103786 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 3, first atom 181 (128637 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 4, first atom 184 (422635904 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 762 (114542 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1694 (173485 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 1354 (115567 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 761 (177717 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 762 (151140 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 770 (139761 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 769 (118453 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 761 (107662 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1153 (146087 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1688 (102175 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 762 (646949 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 771 (118635 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 763 (121789 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 761 (101703 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 761 (117798 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1146 (143624 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1653 (191718 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 776 (178100 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1146 (111242 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1694 (144215244800 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1364 (407139 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1690 (132038 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 757 (160205 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1685 (112762 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1690 (153340 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1694 (261859 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1694 (290119 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1694 (103597 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1705 (106557 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1689 (129194 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1694 (173928 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1694 (260462 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1690 (110654 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1710 (149082 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1692 (135434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1705 (108366 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1692 (173428 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1692 (223517 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1692 (225292 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 757 (1423753 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 757 (229702 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1694 (1039373 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1705 (120901 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1694 (101084 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1711 (120069 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1696 (126996 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1696 (324609 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1597 (117758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1705 (202398 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1689 (170478 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 760 (122809 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1695 (127838 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1695 (104082 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1697 (104443 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1694 (147777 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1695 (109784 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1689 (116633 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1689 (127128 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1681 (615707 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1681 (513424 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 65, first atom 1681 (213321 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1689 (153325 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1694 (402317 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 68, first atom 1681 (289028 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1694 (304677 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 70, first atom 763 (342316 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 71, first atom 763 (137532 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 72, first atom 1478 (858860 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 73, first atom 391 (66362796 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.94 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5697 solvent mols in 595 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43154 ms
+Warn: 61 atom(s) hit accel clamp on step 0, first atom 722 (215439 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 1, first atom 1080 (182205 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 2, first atom 748 (102622 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 1696 (785990 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 4, first atom 769 (371994 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 5, first atom 768 (179975 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 768 (348991 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 762 (102075 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 1686 (142006 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1686 (148057 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1701 (100257 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1697 (265231 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1200 (187525 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1200 (601829 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1200 (128774 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 762 (518302 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1200 (133082 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1715 (353588 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1697 (278846 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 768 (228468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1720 (101507 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1719 (173136 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1697 (125317 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1719 (141555 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1710 (186594 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1710 (188204 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1668 (161263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1713 (103507 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1697 (101993 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1710 (502884 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1713 (105270 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1696 (136584 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1663 (116264 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1711 (115345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1720 (101252 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1710 (100456 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1728 (169059 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1179 (115346 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1710 (116034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1697 (135554 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1718 (278115 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1718 (400315 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1720 (124598 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1720 (124262 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1720 (138913 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 170.94 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5697 solvent mols in 592 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41082 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 53 atom(s) hit accel clamp on step 0, first atom 760 (2252008 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1078 (132937 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 754 (114065 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 761 (128870 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1656 (101033 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 5, first atom 762 (197270 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 748 (124290 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 183 (365022 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1695 (101952 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 761 (137926 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1701 (109355 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 762 (155562 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 762 (352071 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1701 (1218224 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1663 (726291 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1151 (130516 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1400 (104441 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1400 (199615 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1694 (114964 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 763 (265201 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 763 (189700 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 762 (112317 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1400 (119800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1712 (104145 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1706 (105103 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1685 (1757773 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1666 (133385 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1169 (110525 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1211 (151959 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1661 (142996 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1684 (527622 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1684 (182049 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1684 (150028 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1684 (164450 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1663 (134709 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1663 (250492 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1663 (134750 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1694 (103554 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1698 (109249 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1694 (213570 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1130 (110427 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 41, first atom 1211 (162089 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 42, first atom 1685 (184859 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1684 (418224 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1685 (105392 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1685 (215549 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1685 (296192 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1694 (1074206 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1694 (177775 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1685 (431741 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1685 (199062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1718 (255701 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1694 (189254 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1710 (170910 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1685 (163330 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 1684 (384406 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1684 (178215 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1703 (109068 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1695 (143902 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1708 (176947 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1695 (342988 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1695 (108435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1701 (128005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1712 (103457 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1711 (121837 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1708 (358653 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.03 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5621 / 5700 solvent mols in 586 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42255 ms
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 760 (2598776 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 1, first atom 764 (156286 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 1626 (124173 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 764 (102789 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 4, first atom 768 (164777 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 1679 (374897 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 6, first atom 761 (126613 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 764 (218557 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 770 (213336 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 1678 (110150 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 769 (218493 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1150 (121293 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1678 (234507 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1678 (246415 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1669 (270121 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1144 (141603 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1693 (251160 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1201 (118805 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1692 (642826 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 762 (1239665 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1692 (423630 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1692 (343879 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1678 (108046 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1692 (2401270 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1678 (102704 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1692 (684400 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1678 (128995 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1692 (199830 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1683 (149319 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1679 (100154 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1692 (406221 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1692 (135564 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1679 (120473 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1679 (162538 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1158 (141589 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1690 (193464 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1158 (123593 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1158 (136888 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1679 (133257 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1692 (104923 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1702 (102430 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1717 (101289 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1692 (103151 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1687 (135891 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1678 (100777 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1678 (148180 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1678 (123816 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1668 (139815 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1693 (177600 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1693 (161923 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1693 (158831 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1693 (202634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1678 (185496 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1678 (224818 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1668 (128025 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1693 (131975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1695 (143227 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1697 (125791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1688 (141582 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1702 (236979 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 408, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.00 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5621 / 5699 solvent mols in 590 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41932 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 52 atom(s) hit accel clamp on step 0, first atom 722 (101468 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1080 (147183 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 2, first atom 1709 (304191 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 3, first atom 771 (645800 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 4, first atom 764 (212282 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 5, first atom 770 (680246 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 6, first atom 770 (129028 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 7, first atom 1709 (113928 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1173 (109540 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 207 (1205560 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 10, first atom 1696 (213165 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1710 (122628 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1176 (117697 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1709 (157687 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1176 (184543 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1696 (210414 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1179 (136585 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1153 (240770 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1179 (109331 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1177 (118432 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1709 (337914 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1203 (144529 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1179 (105339 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1696 (306395 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1696 (311354 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1713 (195784 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1720 (193353 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1685 (124447 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1175 (148922 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1712 (513319 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1174 (106993 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1203 (101808 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1686 (103174 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1719 (136814 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1695 (111670 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1712 (110556 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1663 (133494 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1167 (130790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1719 (145126 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1202 (160290 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1719 (586244 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1712 (376657 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1709 (100844 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1179 (104561 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1708 (453006 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1114 (169100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1114 (136132 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1712 (114519 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1725 (115242 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1114 (106632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1719 (115867 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1711 (146688 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1719 (156255 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1706 (302122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1647 (233119 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1554 (108197 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1554 (232347 -> 100000)
+Warn: 1935 atom(s) hit non-finite accel (NaN/INF) on step 67, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 59 atom(s) hit accel clamp on step 0, first atom 744 (114829 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 766 (102490 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 1207 (101246 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 1207 (155255 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 4, first atom 1683 (306089 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 5, first atom 759 (152013 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 759 (294422 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 7, first atom 1662 (167636 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 761 (252643 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 761 (1573769 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1684 (128894 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1153 (141581 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1683 (147515 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 766 (133387 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 761 (447983 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 761 (917674 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1697 (1997578 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 758 (302044 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1697 (306578 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 760 (511806 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1677 (110077 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1692 (175167 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1662 (116277 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1684 (285908 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1684 (114433 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1692 (381607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1692 (169634 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1675 (103153 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1688 (103264 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1697 (291709 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1683 (112596 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1674 (123821 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1675 (134136 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1674 (356466 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1662 (101568 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1698 (276561 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1683 (147437 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1683 (166404 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1683 (106177 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1694 (189640 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1694 (106915 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1683 (120278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1693 (135444 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1732 (166827 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1683 (115965 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1696 (162100 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1696 (141352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1705 (114632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1732 (112696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1708 (120275 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1716 (101220 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1695 (115256 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1695 (102842 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 759 (251895 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1693 (115954 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1716 (104306 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1702 (347672 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1694 (233752 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1694 (333343 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1707 (104105 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 762 (302303 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1698 (220306 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1695 (111057 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1698 (749213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1701 (101711 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1700 (287669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1700 (121735 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1701 (234032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1697 (127014 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1697 (105478 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1697 (149827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1697 (100832 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1697 (267023 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1697 (238000 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 95, first atom 1697 (130367 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 98, first atom 1699 (145060 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 88 atom(s) hit accel clamp on step 0, first atom 208 (101795 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 1, first atom 209 (213331 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 2, first atom 763 (145439 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 3, first atom 763 (1868994 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 4, first atom 214 (2449027 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 214 (994546 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 6, first atom 206 (105065 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 214 (136122 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 8, first atom 208 (172367 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 9, first atom 206 (201419 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 764 (2325902336 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 764 (269650 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 12, first atom 207 (5560522 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 60 atom(s) hit accel clamp on step 0, first atom 764 (935690698752 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 57 atom(s) hit accel clamp on step 0, first atom 760 (16317627392 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 760 (133087 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 2, first atom 760 (719364 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 3, first atom 760 (453730 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 4, first atom 178 (194214 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 5, first atom 819 (330578 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 6, first atom 179 (100088 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 7, first atom 1697 (2367836 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 760 (760024 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 760 (116887 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 762 (118192 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1210 (100164 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 12, first atom 1683 (665084 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 1172 (123410 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1169 (193183 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 756 (312374 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 761 (113057 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1168 (147053 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1683 (145864 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1169 (101523 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1688 (234668 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1168 (106067 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1679 (102618 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1683 (107456 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1696 (196044 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1208 (116085 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1696 (388390 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 761 (124165 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1194 (103890 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1701 (155824 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1701 (164671 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1683 (152354 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1659 (106357 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1694 (150092 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1691 (115028 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1691 (110125 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 179 (2008624 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.07 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5701 solvent mols in 584 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 48499 ms
+Warn: 50 atom(s) hit accel clamp on step 0, first atom 223 (105062 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.05 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5701 solvent mols in 587 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43153 ms
+Warn: 51 atom(s) hit accel clamp on step 0, first atom 758 (415181472 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 1, first atom 757 (151277 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 2, first atom 181 (123810 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 3, first atom 434 (158388 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 4, first atom 758 (113067 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 5, first atom 759 (10961944 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 6, first atom 207 (122583 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 7, first atom 750 (823208 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 8, first atom 218 (1573763 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 758 (182109 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 758 (671755 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 163 (112012 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 747 (104053 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 791 (153898 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 14, first atom 747 (117229 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 746 (252046 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 815 (100637 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 747 (111315 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 760 (3237546 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1146 (124324 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 760 (223049 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 21, first atom 818 (106608 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 1151 (512345 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 1155 (464203 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 24, first atom 1205 (202841 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1154 (112000 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 26, first atom 1154 (232249 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1174 (102739 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 787 (230663 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1155 (102752 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1663 (105861 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1685 (179433 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1391 (126511 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1397 (564888 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1674 (116229 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1690 (106353 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1163 (100285 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1683 (123261 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1697 (225337 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1695 (369232 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1673 (134670 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1693 (160352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1709 (267331 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1692 (114420 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 44, first atom 1248 (217757 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1719 (417612 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1707 (124346 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1722 (145077 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1698 (139782 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1683 (157102 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1707 (449250 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1708 (130762 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1707 (169440 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1707 (249572 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1692 (207369 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1708 (147902 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1707 (11708989 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1686 (118106 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1233 (263726 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1706 (108673 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1739 (108763 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1684 (127680 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1691 (142412 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 64, first atom 1683 (137598 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1709 (111075 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 66, first atom 60 (353583 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 67, first atom 479 (11500589 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 68, first atom 536 (3315668 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 69, first atom 110 (3293284 -> 100000)
+Warn: 1922 atom(s) hit non-finite accel (NaN/INF) on step 70, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.07 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5701 solvent mols in 587 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41827 ms
+Warn: 119 atom(s) hit accel clamp on step 0, first atom 208 (113274 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 1, first atom 758 (312204 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 2, first atom 209 (255729 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 3, first atom 208 (104759 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 4, first atom 209 (418791 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 5, first atom 214 (521939 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 6, first atom 214 (302410 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 750 (210994 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 214 (365406 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 9, first atom 226 (123106 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 10, first atom 758 (3246922 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.05 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5701 solvent mols in 592 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45126 ms
+Warn: 62 atom(s) hit accel clamp on step 0, first atom 722 (104084 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 758 (1374085 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 2, first atom 1197 (117340 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 778 (538514 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 4, first atom 1173 (143268 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 5, first atom 1690 (3637343 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 6, first atom 180 (187011 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 7, first atom 758 (114894 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 747 (168659 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1206 (161968 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 739 (130582 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 749 (138743 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 759 (161079 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1683 (111457 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1673 (102396 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1205 (143023 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1683 (179486 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1205 (248206 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1205 (155933 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 765 (132080 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 1658 (880532 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1658 (236021 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1663 (114591 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1663 (177446 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1683 (715193 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1683 (370556 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1683 (146994 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1696 (109783 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1683 (232879 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 1171 (144252 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1700 (336560 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1683 (109947 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1683 (133070 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1658 (146359 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1683 (108069 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1684 (144383 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1684 (119241 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1684 (191042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1722 (134468 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1699 (251605 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1699 (118418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1683 (103464 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1693 (540796 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1693 (114187 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1683 (142309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1673 (127900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1683 (124877 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1683 (188481 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1683 (113286 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 50, first atom 1679 (567991 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1692 (179145 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1679 (214955 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1697 (171599 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1714 (198693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1714 (135771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1717 (111560 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1716 (175822 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1693 (107658 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1684 (281532 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1693 (144040 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1716 (351714 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1698 (112480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1698 (174876 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1698 (272512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1707 (110982 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 100, first atom 1697 (124622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 121, first atom 1698 (113225 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 403, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.05 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5701 solvent mols in 590 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42538 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 59 atom(s) hit accel clamp on step 0, first atom 758 (372174 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 1, first atom 1072 (175306 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1633 (106512 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 3, first atom 1171 (131160 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1678 (164555 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 5, first atom 1171 (125224 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 6, first atom 765 (16283127 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 766 (132228 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1171 (101580 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 790 (611948 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1692 (783981 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1685 (183117 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1205 (125543 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1678 (107066 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1692 (641455 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 759 (1569438 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 768 (284736 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1679 (205511 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1679 (101303 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1684 (100328 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1692 (526108 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1679 (127773 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1702 (181602 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1683 (191408 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1693 (220469 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1693 (178031 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1694 (894329 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1684 (130878 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1693 (320102 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1693 (129753 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1713 (100767 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1702 (156923 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1694 (156928 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1694 (133699 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 766 (103814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1701 (298326 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1693 (127746 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1693 (132550 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1701 (101922 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1693 (439683 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1693 (222286 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1716 (158619 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1693 (228501 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1693 (319406 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1715 (100720 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1700 (124009 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1693 (109515 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1693 (170639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1693 (299444 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1693 (118462 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1727 (222970 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1727 (129708 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1692 (101634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1694 (169005 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1694 (116552 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1712 (169091 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1712 (101192 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1712 (207825 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 422 (441591 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 1, first atom 767 (102569 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 2, first atom 767 (128784 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 771 (213986 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 4, first atom 771 (178984 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 5, first atom 771 (3797406 -> 100000)
+Warn: 1925 atom(s) hit non-finite accel (NaN/INF) on step 6, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 46 atom(s) hit accel clamp on step 0, first atom 758 (457859 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 1, first atom 766 (181646 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 1359 (117677 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1692 (630309 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 4, first atom 1683 (161528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1683 (101029 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1692 (185481 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1692 (294820 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1692 (132736 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1683 (101653 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1706 (137864 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 11, first atom 1698 (266742 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 12, first atom 1697 (552567 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1697 (163014 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1697 (110073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1699 (101589 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1705 (106589 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1701 (130290 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1701 (130258 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1699 (108122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1700 (101931 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1698 (259705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1707 (245296 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1708 (165697 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1698 (143279 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1698 (276765 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1698 (778536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1698 (189212 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1698 (105211 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1697 (102072 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1700 (123344 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1697 (129696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 190, first atom 878 (2427208 -> 100000)
+Warn: 1923 atom(s) hit non-finite accel (NaN/INF) on step 193, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 61 atom(s) hit accel clamp on step 0, first atom 757 (103039 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 1, first atom 1073 (151587 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 758 (107441 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 1206 (117026 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 4, first atom 1645 (114961 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 759 (1248327 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 759 (767234 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 7, first atom 1698 (153340 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 8, first atom 1688 (111529 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 816 (101505 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1695 (762401 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1682 (232009 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1682 (912946 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1697 (164022 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1681 (114004 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 759 (284482 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 739 (151853 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1672 (131676 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1171 (140008 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 759 (131655 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1671 (177337 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1391 (141825 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1671 (103809 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1696 (280682 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1696 (319534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1696 (113205 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1681 (134616 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1411 (271027 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1661 (115020 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1736 (115501 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1695 (227650 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1695 (161291 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1696 (128015 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1661 (103736 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1719 (108899 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1695 (227088 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1695 (630337 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1698 (115557 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1738 (118715 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1696 (573544 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1696 (129068 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 760 (143077 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1695 (133929 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1697 (188809 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1698 (128178 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1695 (110532 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1690 (120772 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1682 (128736 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 52, first atom 1681 (148121 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1697 (143245 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1693 (125614 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1681 (112096 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1695 (166664 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1695 (530105 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1695 (1016846 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1695 (323068 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1695 (544689 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1695 (265249 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1695 (104508 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1696 (116963 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1697 (169097 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1697 (437641 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 105, first atom 1690 (151742 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.07 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5701 solvent mols in 583 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42339 ms
+Warn: 52 atom(s) hit accel clamp on step 0, first atom 758 (198525 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1200 (257529 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 1667 (156059 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 759 (117819 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1668 (134385 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1682 (220278 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 6, first atom 1141 (103845 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 758 (158248 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 178 (149236 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 760 (319602 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 780 (581622 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1672 (142164 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 771 (107161 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 760 (143314 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 765 (144318 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1167 (100627 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1681 (452457 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 769 (101929 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1167 (170594 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 795 (376662 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1700 (577260 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1697 (120536 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1167 (118572 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1167 (263683 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1167 (154585 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1669 (125253 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1691 (226520 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1681 (121046 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1681 (270356 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 792 (136508 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1253 (104096 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1668 (127091 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1668 (122292 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1706 (106084 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1163 (162580 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1691 (126324 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1691 (136889 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1681 (299845 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1706 (120935 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1699 (150606 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1681 (215368 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1692 (113165 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1681 (135211 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1694 (121053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1707 (136081 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1692 (138535 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1691 (107418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1694 (164130 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1700 (126238 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1694 (303381 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1700 (238892 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1692 (164471 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1694 (135154 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1696 (137259 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1696 (112709 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1697 (277618 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1697 (336800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1697 (177727 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1696 (216447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1697 (143091 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1696 (126288 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1696 (251015 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1702 (111513 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1706 (103571 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1710 (119572 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1682 (158552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1706 (110814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1697 (119527 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1682 (131399 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1706 (100193 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1697 (208689 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1697 (106045 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 171.06 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5701 solvent mols in 596 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42502 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 63 atom(s) hit accel clamp on step 0, first atom 224 (200591 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1071 (122254 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 1343 (104719 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 759 (2110374 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 4, first atom 750 (109415 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 5, first atom 759 (423906 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 1200 (352518 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 1140 (140067 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 785 (152854 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1123 (126361 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1651 (110018 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1122 (118380 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1202 (166534 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1671 (292038 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1202 (152228 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1194 (116846 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1201 (101707 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1670 (142943 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1673 (247156 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1673 (121085 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1672 (100546 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1670 (199463 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1675 (118607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1670 (151001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1695 (155285 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1673 (111717 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1670 (109841 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1688 (594707 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1670 (190707 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1687 (268482 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1651 (139812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1692 (102297 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1676 (106879 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1670 (132487 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1670 (117549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1670 (110612 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1694 (3559294 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1694 (2778789 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1692 (1163512 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1692 (404458 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1684 (105853 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1684 (257837 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1684 (325759 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1670 (104449 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1684 (272708 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1684 (132934 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1670 (261528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1684 (110189 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1684 (164992 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1692 (136653 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1687 (102596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1684 (124126 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1684 (117758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 149, first atom 1692 (107808 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 57 atom(s) hit accel clamp on step 0, first atom 757 (1899948 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1032 (106328 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 2, first atom 1636 (120706 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1671 (415512 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1672 (179577 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1678 (152748 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1686 (151430 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1672 (142579 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1689 (295563 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1689 (181701 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1685 (153107 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1685 (100417 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 12, first atom 1693 (438374 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1685 (246378 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1685 (184174 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1685 (194255 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1686 (174854 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1690 (129222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1693 (211350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1693 (116323 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1688 (160745 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1201 (156364 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1686 (169693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1686 (112206 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1693 (113572 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 63 atom(s) hit accel clamp on step 0, first atom 209 (915737 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 1, first atom 758 (181788 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 2, first atom 758 (389644 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 3, first atom 87 (100376 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 4, first atom 750 (1670068 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 5, first atom 750 (111133 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 6, first atom 750 (257642 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 7, first atom 221 (103660 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 759 (27208242010521600 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 59 atom(s) hit accel clamp on step 0, first atom 757 (638885 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1068 (146930 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 757 (342869 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 780 (107107 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 4, first atom 759 (180530 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 758 (112922 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 1199 (170520 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 766 (130519 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1681 (138584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1681 (947214 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1681 (337932 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 769 (204216 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1681 (192071 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 768 (1287193 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 768 (342581 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 1689 (117218 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1681 (626771 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1681 (705092 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1681 (108722 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1681 (103626 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1667 (101188 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1684 (243130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1681 (138331 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1697 (211350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1682 (100798 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1684 (472460 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1684 (564663 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1691 (142872 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1691 (320428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1667 (111483 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1682 (198326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1692 (208445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1692 (138141 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1683 (286328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1667 (100849 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1697 (119028 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1681 (306652 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1684 (104201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1681 (104205 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1692 (135859 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1677 (101812 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1681 (114641 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1682 (153174 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1691 (145212 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1681 (136743 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1693 (112945 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1681 (264204 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 59 atom(s) hit accel clamp on step 0, first atom 758 (12084733952 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 1, first atom 758 (221917 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 2, first atom 758 (269547 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 3, first atom 758 (164055 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 4, first atom 759 (193007 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 5, first atom 758 (124104 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 6, first atom 1669 (891373 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 758 (261237 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 758 (522157 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 759 (168116 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1668 (124727 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 747 (1031116 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1683 (185534 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1146 (139465 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 757 (257892 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1682 (384869 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1683 (517120 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1683 (7778764 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1683 (103903 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1684 (1873442 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1683 (663541 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1703 (102657 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 754 (101683 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1683 (120487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1692 (178162 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1144 (117067 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1680 (110737 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1682 (111632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1682 (148047 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1686 (227663 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1686 (417057 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1683 (138357 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1683 (136035 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1681 (109626 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1701 (29765212 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1682 (239678 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 778 (569489 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1698 (159832 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1685 (114906 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1686 (107455 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1701 (281915 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1698 (138809 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1682 (136697 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1682 (174674 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1698 (171954 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1682 (195373 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1703 (120446 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1684 (187975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1695 (226779 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1695 (127379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1702 (113422 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1684 (213337 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1684 (202807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1682 (123066 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1682 (101978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1692 (103392 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.17 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5286 / 5338 solvent mols in 531 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40009 ms
+Warn: 51 atom(s) hit accel clamp on step 0, first atom 759 (209846 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 1, first atom 759 (101755 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 759 (117259 -> 100000)
+Warn: 1875 atom(s) hit non-finite accel (NaN/INF) on step 3, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.33 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5252 / 5310 solvent mols in 530 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1902 (420208 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1902 (347915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1902 (241072 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1902 (142531 -> 100000)
+Solvent initialization MD complete in 39047 ms
+Warn: 51 atom(s) hit accel clamp on step 0, first atom 758 (117395 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 1, first atom 769 (208284 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1684 (214944 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 758 (112248 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 4, first atom 1679 (138822 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 5, first atom 1692 (937170 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 6, first atom 1679 (138794 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1685 (115379 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1677 (133606 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1692 (161209 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 1678 (116342 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 765 (207690 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 757 (2605766 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 178 (508534560 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1692 (296170 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1161 (122356 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1701 (769891 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1161 (139301 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1166 (103803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1701 (122602 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1692 (354358 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1683 (136590 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1701 (462918 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 179 (113537 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1692 (203714 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1692 (191090 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1165 (222397 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1163 (153473 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1161 (150832 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1165 (108411 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1166 (317834 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1692 (195844 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1691 (128184 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1701 (126504 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1165 (101307 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1702 (101876 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1165 (178681 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1691 (102486 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1705 (136080 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1705 (121556 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1691 (108387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1701 (277733 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1701 (101403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1691 (172218 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1701 (189064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1395 (1224144256 -> 100000)
+Warn: 1905 atom(s) hit non-finite accel (NaN/INF) on step 54, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.17 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5286 / 5338 solvent mols in 535 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41171 ms
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 722 (184007 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1067 (119690 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 1187 (310288 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 1191 (104121 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 4, first atom 1340 (109184 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1641 (107882 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 6, first atom 1626 (119981 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 7, first atom 1191 (114447 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1638 (135016 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1661 (123796 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 768 (1472728 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1651 (102019 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 768 (102090 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1641 (103151 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 757 (120302 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1661 (152486 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1662 (141643 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1652 (599658 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1652 (402303 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1675 (113072 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1652 (129565 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1670 (122678 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1662 (112052 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1684 (173501 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1669 (109388 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1661 (107224 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1678 (308690 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1676 (316953 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1676 (497634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1662 (118024 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1673 (128611 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1679 (169644 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1679 (347421 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1689 (146363 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1687 (129639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1688 (130949 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1670 (765545 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1670 (141048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1661 (162676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1670 (228741 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1661 (235032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1661 (212523 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1642 (450596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1642 (173939 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1642 (525648 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1670 (149022 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 402, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.35 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5252 / 5311 solvent mols in 528 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38750 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 52 atom(s) hit accel clamp on step 0, first atom 759 (117849 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 1, first atom 1069 (130698 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 2, first atom 1671 (132181 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 768 (137861 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1677 (200277 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 1160 (120017 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 6, first atom 1677 (302946 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 1672 (186841 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1678 (126499 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 9, first atom 1672 (164655 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 10, first atom 1672 (255694 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1346 (118491 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1679 (103152 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 769 (111967 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 769 (108494 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 761 (168353 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1679 (171037 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1673 (1087908 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1671 (198765 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1661 (323170 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1671 (250633 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1661 (374182 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1661 (259231 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1661 (126088 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1673 (164861 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1661 (196676 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1661 (113690 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1687 (375426 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1687 (122487 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1678 (100541 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1686 (107388 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1685 (111827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1701 (110525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1701 (417841 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1693 (254175 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1686 (100927 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1693 (204280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1701 (128213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1685 (178746 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1685 (125807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1700 (100130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1672 (102216 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 60 atom(s) hit accel clamp on step 0, first atom 765 (114143 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 1, first atom 759 (165079 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1343 (101533 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 3, first atom 759 (116322 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 4, first atom 1343 (102199 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 1674 (250073 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 1669 (131771 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 7, first atom 1324 (121502 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1682 (215985 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1677 (140427 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 1682 (107093 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1682 (160536 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1682 (304356 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1674 (481886 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1137 (299174 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1137 (103348 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1698 (293909 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1673 (275040 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1673 (202426 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1675 (131251 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1669 (120950 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1684 (611520 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1199 (100039 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1669 (357448 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1677 (471135 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1677 (211649 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1682 (221196 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1197 (122424 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1686 (152857 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1686 (131690 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1686 (109067 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1197 (114086 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1701 (442621 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1701 (582576 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1669 (116213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1669 (102010 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1668 (104782 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1684 (138472 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1701 (110059 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1685 (105719 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1702 (110766 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1698 (124227 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1701 (345643 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1701 (139926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1701 (137333 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1701 (138273 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 78, first atom 1702 (139442 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 750 (105672 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 1071 (111998 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 1598 (160892 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 3, first atom 1147 (112748 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 4, first atom 1198 (191457 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 5, first atom 1200 (100883 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 6, first atom 1676 (183375 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1675 (100250 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1675 (395098 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1654 (245918 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1675 (208065 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1675 (120022 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1122 (104593 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1680 (108602 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1680 (245031 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 762 (718672 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 762 (225642 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1122 (197830 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1122 (165669 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1676 (112125 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 769 (205318 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1198 (105040 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1664 (210263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1688 (104893 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1664 (127529 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1202 (116657 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1202 (119827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1691 (522903 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1696 (384439 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1691 (485827 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1690 (105618 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1690 (104646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1691 (227159 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1689 (413588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1689 (259281 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1697 (105010 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1689 (149615 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1696 (178141 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1689 (116483 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1689 (108500 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1665 (109892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1689 (173947 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 49 atom(s) hit accel clamp on step 0, first atom 774 (3189434 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1172 (153022 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 182 (153943 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 1690 (165235 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 787 (424292 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1689 (116490 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 788 (102875 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 1681 (130023 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 768 (144650 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1682 (159243 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 10, first atom 1681 (138597 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1688 (159351 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1683 (215340 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 762 (137304 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 776 (694459 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 776 (360562 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 776 (101670 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 776 (315705 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1173 (482076 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 776 (102362 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1171 (160860 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1151 (121963 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1682 (285365 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1682 (834450 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 758 (122963 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1696 (224435 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1173 (150995 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1173 (195676 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1685 (233993 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1147 (192600 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1661 (357635 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 401 (165187 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1173 (125605 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 381 (241449 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1173 (352328 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1173 (241174 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 546 (964737 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1173 (153962 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1705 (222331 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 1628 (670421 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 40, first atom 1155 (144274 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 41, first atom 335 (114036 -> 100000)
+Warn: 1899 atom(s) hit non-finite accel (NaN/INF) on step 42, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 762 (249162 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 1, first atom 1069 (129202 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1161 (154942 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 3, first atom 760 (215155 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 4, first atom 783 (131348 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 1196 (578127 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 149 (228296 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 1191 (134779 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1668 (100825 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 9, first atom 1142 (148862 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 781 (248767 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1155 (138683 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 760 (270069 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1674 (444167 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1668 (147457 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1668 (136609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1681 (118248 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1673 (289601 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1673 (295020 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1668 (156819 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1682 (106246 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1668 (119317 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1196 (115507 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1681 (125171 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1195 (109790 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1681 (242317 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1198 (322587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1682 (114135 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1681 (152526 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1200 (181164 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1682 (126277 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1684 (187739 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1692 (433007 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1120 (130232 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1689 (114321 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1689 (141792 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1642 (107667 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1700 (138882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1701 (102143 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1679 (125240 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1693 (112795 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1691 (145587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1692 (117158 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1692 (124454 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1691 (126335 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1682 (106416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1693 (121892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1699 (151228 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1701 (136938 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1697 (2065660 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1692 (102037 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1690 (490575 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1697 (436403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1667 (105531 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1689 (526788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1692 (119188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1692 (119533 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1691 (120706 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1692 (121621 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1697 (114610 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1692 (1925021 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1692 (427821 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1692 (390608 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1697 (100676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1697 (103537 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1695 (101014 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 60 atom(s) hit accel clamp on step 0, first atom 721 (117226 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 1, first atom 1067 (159360 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 2, first atom 1621 (107496 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 778 (101792 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 4, first atom 765 (210032 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 1159 (288279 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 6, first atom 764 (106346 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 222 (217025 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 179 (139344 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 170 (109580 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 10, first atom 1156 (1015355 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1156 (118966 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1161 (177892 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1194 (114696 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1159 (155060 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1163 (124880 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1143 (249869 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1159 (101318 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 767 (184195 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 177 (150016 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1159 (492262 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1159 (118196 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1160 (130992 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 765 (107084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1680 (397657 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 771 (103612 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 766 (135262 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1143 (171588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1683 (187460 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1680 (349609 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1680 (342604 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1658 (107017 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1678 (158376 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1658 (168253 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1680 (374578 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 767 (166780 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1161 (195099 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 767 (171160 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1666 (101980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1698 (114753 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1151 (103184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1151 (140187 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1156 (105641 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1690 (397477 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1688 (212171 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1667 (183547 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1667 (386562 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 767 (105388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1151 (112605 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1151 (249093 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 1151 (280924 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1693 (262097 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1667 (151165 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 54, first atom 1154 (132323 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1692 (134224 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1691 (757471 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1152 (100672 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1691 (132616 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1152 (104366 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1688 (104520 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1157 (160487 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1151 (131884 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1691 (474332 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1690 (109763 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1694 (154455 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1694 (109133 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1689 (134801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1695 (146776 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 51 atom(s) hit accel clamp on step 0, first atom 719 (105244 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 1065 (146849 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 2, first atom 1342 (104377 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 777 (129217 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 4, first atom 1667 (191731 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 5, first atom 1667 (152856 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 6, first atom 1675 (424284 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 762 (389767 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1667 (364359 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1675 (155046 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 10, first atom 1676 (143159 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 765 (116157 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 12, first atom 1667 (198197 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1667 (129799 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1674 (338054 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1196 (102190 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1665 (108109 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 757 (183229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1674 (144553 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1674 (234228 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1666 (129736 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1140 (162371 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1674 (534367 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1675 (110164 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1661 (123269 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1661 (169892 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1676 (907584 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1672 (274940 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1675 (153312 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1688 (104198 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1675 (112819 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1674 (401566 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1675 (144786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1674 (259000 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1674 (105584 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1677 (233503 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1677 (108685 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1676 (214674 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1677 (107568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1684 (111578 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.20 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5286 / 5339 solvent mols in 534 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40031 ms
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 755 (2275398 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.37 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5252 / 5311 solvent mols in 527 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1894 (420207 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1894 (348824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1894 (242358 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1894 (143202 -> 100000)
+Solvent initialization MD complete in 42104 ms
+Warn: 58 atom(s) hit accel clamp on step 0, first atom 747 (251356 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 766 (129818 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 764 (226067 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 3, first atom 1633 (119965 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 4, first atom 1199 (168224 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 5, first atom 149 (118301 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 6, first atom 756 (120364 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 7, first atom 178 (4448612 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 1676 (210452 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1157 (112492 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 763 (143205 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1683 (600748 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 776 (104511 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1683 (146414 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1649 (198471 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1670 (2706910 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1670 (183674 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1506 (446425 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 569 (105644 -> 100000)
+[ep 1] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 330.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 101:D>M
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRQ (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep001_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>W;40:T>Q;43:T>E
+  存活突变体: KWFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNQQAENRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGFNAWVAWRNRCKGTDVQAWIRGCRQ (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep001_1_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 34 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 272 条）
+[ep 2] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 330.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>N
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=3.016e11)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>N
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 40/400 (T=131K, U=2.344e8)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:N>M;75:L>D
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRQ (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep002_0_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 35 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 280 条）
+[ep 3] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 73/400 (T=150K, U=3.398e8)
+[ep 3] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 330.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:Q>T
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep003_0_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 36 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 288 条）
+[ep 4] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 330.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 97:K>D
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 67/400 (T=152K, U=NaN)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>C
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep004_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>M;97:K>E
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 12/400 (T=109K, U=1.716e8)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>Y
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=1.005e9)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 51:T>G;96:K>F
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 38/400 (T=129K, U=1.001e11)
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 37 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 296 条）
+[ep 5] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=4.495e9)
+[ep 5] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: system crashed during equilibration at step 70/400 (T=145K, U=NaN)
+[ep 6] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 10/400 (T=107K, U=3.216e8)
+[ep 6] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 330.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:T>D
+  突变构建失败（pred_ca 与 wild 均失败）: Unable to find AA mapping
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:T>D
+  突变构建失败（pred_ca 与 wild 均失败）: Unable to find AA mapping
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 55:I>L;129:T>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 55:I>W
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 6/400 (T=105K, U=NaN)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>Q;129:T>K
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=NaN)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>Q
+[ep 7] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:T>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:T>A
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>C;129:T>N
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 8/400 (T=105K, U=1.314e13)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>C;129:T>C
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep007_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>C
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCT (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep007_1_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 39 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 312 条）
+[ep 8] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 3/400 (T=102K, U=NaN)
+[ep 8] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: system crashed during equilibration at step 54/400 (T=135K, U=NaN)
+[ep 9] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 330.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 86:S>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 41:Q>N;86:S>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 86:S>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 85:S>W
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 42/400 (T=132K, U=NaN)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 84:L>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 84:L>V
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 84:L>A
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep009_0_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 40 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 320 条）
+[ep 10] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=1.864e9)
+[ep 10] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: system crashed during equilibration at step 18/400 (T=112K, U=4.186e8)
+[ep 10] Head D 置信度 loss: 0.2710
+[ep 10] alpha=1.000 buffer=85 | wt=KVFGRCELAAAMKRHGLDNY | 9714s
+[ep 10] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.20 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5286 / 5339 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41848 ms
+Warn: 52 atom(s) hit accel clamp on step 0, first atom 177 (143164 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 755 (108394 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1337 (144892 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1660 (100208 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 4, first atom 756 (131747 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 1337 (103433 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 6, first atom 1190 (106568 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 7, first atom 756 (115152 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 1644 (156892 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1654 (101297 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 784 (156826 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 762 (135500 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1653 (112847 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1653 (110433 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 765 (101788 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1634 (211058 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1654 (104136 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1675 (152885 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1662 (440038 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1662 (176536 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1667 (162843 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 785 (120039 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1668 (708269 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1654 (962359 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1654 (1133774 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1153 (111751 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1654 (109159 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1662 (108412 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1654 (106674 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1679 (158075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1659 (110691 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1679 (102167 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1688 (108734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1692 (147572 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1688 (147574 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1653 (105478 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1653 (112275 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1669 (186832 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1686 (121676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1688 (262709 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1687 (105516 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1686 (573798 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1687 (123124 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1686 (298796 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1654 (195115 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1686 (260730 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1686 (570037 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1686 (217311 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1687 (475516 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1687 (147747 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1687 (116005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1687 (121434 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 401, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.38 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5253 / 5312 solvent mols in 525 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39552 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.38 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5253 / 5312 solvent mols in 527 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39204 ms
+Warn: 61 atom(s) hit accel clamp on step 0, first atom 755 (3629062 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 743 (202600 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 2, first atom 220 (142005 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 3, first atom 747 (457961 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 4, first atom 747 (1120109 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 5, first atom 747 (329148 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 6, first atom 747 (109925 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 756 (103397 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 8, first atom 756 (20906974 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 755 (428657 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 1155 (107028 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1141 (136024 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 762 (663440 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 745 (128063 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1195 (165457 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 745 (1266653 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 745 (408182 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1192 (165957 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1638 (109691 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 218 (124898 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1114 (108391 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1116 (293746 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 22, first atom 769 (131839 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 23, first atom 746 (1851593 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 746 (59247872 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 25, first atom 1051 (167756 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 26, first atom 719 (467990 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 27, first atom 1132 (268940 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 28, first atom 150 (158144 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 29, first atom 750 (114202 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1659 (192897 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 1117 (183452 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 32, first atom 1194 (445412 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 33, first atom 1130 (253382 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 34, first atom 1130 (102768 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1650 (153871 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 36, first atom 1117 (455459 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 37, first atom 1117 (497722 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1131 (138530 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 39, first atom 1663 (190560 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 1130 (106201 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1673 (343628 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 42, first atom 1138 (104316 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 43, first atom 751 (100458 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 44, first atom 1130 (908694 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1051 (101562 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 46, first atom 1130 (969847 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 47, first atom 1131 (114705 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1138 (129671 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1130 (145320 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 50, first atom 751 (101479 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 51, first atom 1650 (291057 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 52, first atom 1130 (317491 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 53, first atom 1130 (149047 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1659 (105337 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 55, first atom 1137 (131944 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1137 (128317 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1675 (183060 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1669 (120359 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1668 (102621 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1138 (135475 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1673 (239942 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1673 (461254 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1659 (198755 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1661 (115844 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1666 (203853 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1665 (112122 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1670 (105910 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1676 (145843 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1692 (102100 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 76, first atom 1662 (110812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1674 (105548 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1689 (547581 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1689 (101121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1689 (136633 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 83, first atom 1675 (266679 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1673 (107223 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1689 (177000 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1694 (168457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1684 (160899 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 101, first atom 1660 (139120 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 1660 (117058 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 103, first atom 1673 (157737 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 104, first atom 1659 (163251 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 105, first atom 1659 (137281 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 1670 (129085 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 109, first atom 1659 (225675 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 208, first atom 1803 (237802176 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 385, first atom 832 (249013 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.38 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5253 / 5312 solvent mols in 526 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 53342 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 61 atom(s) hit accel clamp on step 0, first atom 758 (33089774 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1068 (114278 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 2, first atom 758 (103320 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1159 (157711 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 4, first atom 757 (113328 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 5, first atom 758 (157811 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 758 (19991848 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 758 (275305 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 758 (186104 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 784 (437842 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 764 (4122252 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 278 (259191 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 779 (328485 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 752 (199409 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 759 (299435 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 759 (991984 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1676 (953597 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1664 (214537 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 1383 (147596 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1654 (109635 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 753 (363723 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1654 (143044 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 761 (115339 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 23, first atom 1598 (157744 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 762 (680831 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1638 (449664 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 760 (107298 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 1389 (101444 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1382 (120322 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1672 (3403866 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1382 (1148902 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 1379 (120262 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1248 (471701 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1382 (104686 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1385 (106487 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1662 (113687 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1674 (144880 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1692 (209003 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1687 (101708 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1686 (109081 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1678 (267623 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 41, first atom 753 (116780 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 42, first atom 1676 (565726 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 753 (104587 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1384 (103170 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1697 (138558 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1693 (102431 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 48, first atom 1679 (295091 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1679 (116676 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 50, first atom 1677 (560909 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1672 (136255 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1686 (282021 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1671 (355410 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1686 (528105 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1674 (119805 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 56, first atom 758 (107718 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1676 (105968 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1671 (113028 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1676 (858877 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1677 (115388 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 61, first atom 751 (160446 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1671 (105431 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1678 (370729 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1678 (776775 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 65, first atom 1674 (387510 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1674 (116292 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1672 (130812 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 68, first atom 1672 (128795 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 69, first atom 1671 (723634 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 70, first atom 1671 (443425 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 71, first atom 746 (235893 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 72, first atom 1671 (611545 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1676 (142348 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1676 (231157 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1676 (336579 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1672 (174006 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1674 (116293 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1671 (460395 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 79, first atom 1671 (161219 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 80, first atom 1672 (106291 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1692 (178044 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1677 (319283 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1675 (104054 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 84, first atom 1663 (118224 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1671 (136658 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1671 (145074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1663 (135522 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1677 (149213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1677 (145073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 90, first atom 1672 (295397 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 91, first atom 1671 (111079 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1671 (149940 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1671 (111683 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 99, first atom 1676 (263144 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 100, first atom 1676 (146164 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 101, first atom 1672 (133653 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 102, first atom 1674 (154116 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 103, first atom 1676 (110175 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 104, first atom 1674 (101859 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 105, first atom 1677 (163818 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 107, first atom 1672 (165451 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 108, first atom 1677 (104533 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 117, first atom 1676 (374626 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 170, first atom 824 (49754940 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 171, first atom 1727 (121474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 172, first atom 1727 (233489 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 182, first atom 1721 (623824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 184, first atom 1822 (16932921147392 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 51 atom(s) hit accel clamp on step 0, first atom 982 (198098 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1056 (148534 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 2, first atom 755 (104759 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 3, first atom 1664 (328707 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 4, first atom 1659 (111845 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 1665 (281958 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 6, first atom 1652 (104922 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 1653 (120566 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 8, first atom 754 (120809 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1651 (157887 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1664 (1024946 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1654 (100390 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 12, first atom 1187 (188780 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1185 (132383 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1187 (183648 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1651 (116813 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 755 (442445 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1656 (105845 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1651 (117813 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1664 (832690 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1674 (105852 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1665 (352116 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1664 (157364 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1665 (895356 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1665 (385267 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1667 (113831 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1677 (377104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1677 (101219 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1686 (129200 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1675 (106732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1633 (103894 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1656 (114559 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1664 (347340 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1664 (133490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1665 (222758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1667 (134907 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1667 (106882 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1664 (281715 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1664 (132969 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1664 (212095 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1664 (316393 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1666 (130215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1664 (231173 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1664 (596844 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1664 (222341 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1664 (317990 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1664 (284376 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1664 (120586 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1665 (170111 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1665 (114164 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 532 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41051 ms
+Warn: 61 atom(s) hit accel clamp on step 0, first atom 761 (995532 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 1, first atom 1056 (110622 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 1175 (193736 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 3, first atom 1144 (960421 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 4, first atom 761 (313545 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 5, first atom 755 (80176072 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 1143 (101902 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 755 (126929 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1652 (542777 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 761 (121340 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 1148 (164878 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1175 (130086 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1148 (109657 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 1175 (105087 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 755 (172699 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1175 (108829 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1645 (262713 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1645 (204311 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 775 (150978 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1659 (201811 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1667 (939296 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1625 (109337 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1646 (367620 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1646 (281037 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1646 (601543 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1124 (103429 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1663 (265330 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1663 (250521 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1671 (404385 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1660 (122828 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1678 (180302 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1678 (108255 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1678 (112768 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1671 (108688 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1662 (111717 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1182 (112766 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1662 (128048 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1675 (117193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1670 (113951 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1684 (115525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1670 (117404 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1678 (110622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1684 (109870 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1671 (102580 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1669 (197925 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1671 (326746 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1660 (158419 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1669 (117195 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1646 (110975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1646 (206340 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1675 (204897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1684 (193304 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1675 (142509 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1684 (330013 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1684 (121474 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1670 (238419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1679 (108516 -> 100000)
+Warn: 1861 atom(s) hit non-finite accel (NaN/INF) on step 208, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40248 ms
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 754 (142578 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 755 (127712 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1332 (102401 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 755 (119243 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 1653 (106131 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 5, first atom 1646 (145722 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1669 (110053 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 7, first atom 1659 (378173 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1191 (134585 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1191 (171013 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1654 (125474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1654 (178495 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 12, first atom 1654 (113239 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1654 (116220 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1661 (116275 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1660 (112531 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1653 (143561 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1645 (102395 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1659 (449466 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1646 (245156 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1653 (140389 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1646 (101616 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1647 (112834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1659 (179137 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1646 (143228 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1175 (136672 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1646 (100492 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1669 (136844 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1670 (794685 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1670 (221077 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1645 (128280 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1657 (114127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1673 (102423 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1655 (100483 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1674 (100242 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1645 (106232 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1659 (161980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1662 (127943 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1655 (145529 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1655 (253361 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 123, first atom 673 (550998 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 127, first atom 1577 (215423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 133, first atom 1581 (130107 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 134, first atom 1577 (277190 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 135, first atom 1580 (133872 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 136, first atom 1036 (156293 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 138, first atom 1036 (189546 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 141, first atom 1036 (175493 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 144, first atom 1575 (247207 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 170, first atom 856 (999224 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 177, first atom 1741 (141682 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 180, first atom 1745 (157001 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 183, first atom 933 (8201253 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 535 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42372 ms
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 754 (112279 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1056 (124063 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 2, first atom 1150 (320831 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 3, first atom 1610 (113884 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 4, first atom 776 (132509 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 761 (716273 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 761 (2253939 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 7, first atom 1660 (102256 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1150 (126439 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 1659 (150594 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1676 (355248 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1659 (456217 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1646 (342272 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1659 (296624 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1667 (231878 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1651 (189826 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1659 (115630 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 76 (1998187 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1645 (105869 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1660 (103230 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1645 (111366 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1645 (169448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1645 (136978 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1678 (574934 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1678 (4506392 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1672 (112496 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1659 (130765 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1677 (323176 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1659 (134483 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1669 (562832 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1669 (254970 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1669 (924723 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1669 (296578 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1670 (481766 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1659 (119885 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 145 (6699246 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1669 (342075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1138 (917508 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 39, first atom 347 (263823 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1138 (144753 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1138 (329472 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1137 (247658 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1143 (173380 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1143 (514179 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1143 (291771 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1137 (105937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1312 (122047 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1305 (196871 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1143 (107011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1121 (152219 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 229 (124627 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1135 (106032 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 854 (1159338 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 55, first atom 42 (73110424 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1137 (219598 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 57, first atom 144 (150540 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 923 (213322 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 59, first atom 1116 (183223 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1117 (212182 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 594 (13191660544 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 63, first atom 772 (157220 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 64, first atom 147 (274028448 -> 100000)
+Warn: 1861 atom(s) hit non-finite accel (NaN/INF) on step 65, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 530 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39267 ms
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 982 (282405 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 1, first atom 1056 (128230 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 1601 (116165 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 1610 (110374 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1329 (110263 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 5, first atom 1646 (110840 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 1646 (194844 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 1654 (175450 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1653 (162997 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1646 (109274 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1654 (184452 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1647 (114877 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 12, first atom 1659 (143307 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1654 (225843 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1646 (114000 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1646 (126251 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1184 (121271 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1646 (111697 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 755 (103293 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1124 (142487 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1660 (133406 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1654 (270749 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1646 (111363 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1658 (122288 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1660 (169964 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1645 (144962 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1645 (157502 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1658 (116306 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1661 (101356 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1659 (138846 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 992 (393907 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 992 (316056 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 990 (151977 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1669 (223033 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 993 (156823 -> 100000)
+Warn: 1861 atom(s) hit non-finite accel (NaN/INF) on step 37, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39325 ms
+Warn: 64 atom(s) hit accel clamp on step 0, first atom 746 (110625 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1056 (122570 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 1329 (108257 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 3, first atom 179 (303835 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 4, first atom 177 (529815 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 5, first atom 1146 (118029 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 6, first atom 179 (156752 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 7, first atom 1146 (856033 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 1144 (371954 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 1144 (348544 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 1144 (143159 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 1329 (136621 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1143 (129460 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1145 (592394 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1145 (537331 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1147 (195821 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 762 (124268 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1106 (153325 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1106 (129213 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1130 (185089 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 1106 (126766 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1151 (146961 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1106 (150293 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1146 (137811 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1146 (119468 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1173 (146896 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1646 (192222 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1646 (295826 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1659 (131982 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1659 (121538 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1655 (2756138 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1626 (101580 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 395 (530469376 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 49468 ms
+Warn: 60 atom(s) hit accel clamp on step 0, first atom 754 (207094 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 1056 (123316 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 2, first atom 754 (331717 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 3, first atom 1348 (113638 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1148 (347813 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 5, first atom 1150 (195564 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 755 (213287 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 781 (1186900 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 8, first atom 1148 (101793 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 9, first atom 1646 (184423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1646 (142838 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 11, first atom 1650 (106886 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 761 (102581 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1659 (125846 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1659 (136103 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1654 (101390 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1647 (137205 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1659 (191082 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1648 (137620 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 781 (348569 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1626 (172192 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 781 (126938 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1659 (239208 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1660 (1339440 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 740 (112266 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1185 (104917 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1646 (121389 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1635 (262967 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1635 (113465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1635 (128224 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1657 (147114 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1646 (168311 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1659 (692186 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1645 (127273 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1645 (107298 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1626 (169952 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1645 (107772 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1660 (209589 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1185 (101753 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1107 (182972 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1646 (110252 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1659 (178495 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1659 (181924 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1659 (168259 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1645 (105092 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1678 (261192 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1659 (185803 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1645 (124788 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1645 (109099 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1678 (254538 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1662 (178447 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1677 (140897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1680 (142700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1670 (101831 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1659 (153691 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 944 (13159790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1678 (100957 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 94, first atom 1684 (129425 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 1757 (102857 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 128, first atom 1253 (3856986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 129, first atom 146 (125344 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 146, first atom 81 (54083360 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 147, first atom 767 (3688372 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 148, first atom 1099 (129228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 149, first atom 1099 (272081 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 153, first atom 767 (117451 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 154, first atom 1672 (227225 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 156, first atom 634 (119584 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 157, first atom 1672 (209637 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 158, first atom 1675 (233173 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 160, first atom 1090 (18896004 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 161, first atom 1089 (139196 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 162, first atom 81 (475809 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 163, first atom 863 (1458608 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 164, first atom 234 (628780 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 165, first atom 796 (750699 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 166, first atom 1065 (117275 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 167, first atom 1066 (217660 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 168, first atom 1099 (169545 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 169, first atom 1065 (441477 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 170, first atom 1117 (107504 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 171, first atom 1409 (149236 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 172, first atom 473 (4359949 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 173, first atom 1666 (1887160 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 174, first atom 1060 (382088 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 175, first atom 1000 (2711218432 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 176, first atom 544 (289896864 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40469 ms
+Warn: 69 atom(s) hit accel clamp on step 0, first atom 226 (253215 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 160.26 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5288 / 5341 solvent mols in 530 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41168 ms
+Warn: 53 atom(s) hit accel clamp on step 0, first atom 776 (140211 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 1, first atom 1016 (100986 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 2, first atom 761 (151993 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1652 (3381296 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 4, first atom 782 (283053 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 781 (123718 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 781 (192826 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 755 (169360 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 782 (126529 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 777 (128393 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1694 (443689 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1652 (419242 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1652 (577857 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 219 (102391 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1659 (687687 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 783 (209901 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1106 (154465 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 783 (144647 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1108 (165114 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1660 (432897 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1659 (277368 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1107 (156035 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1175 (107977 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1659 (353958 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1171 (109560 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1107 (104435 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1659 (149840 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1171 (116842 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1651 (213379 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1180 (119687 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1664 (229463 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1651 (159417 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1646 (106978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1664 (183369 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1655 (110436 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1651 (125418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1680 (220542 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1660 (121955 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1652 (144040 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1671 (238334 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1660 (192255 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1660 (784500 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1675 (199732 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1660 (174458 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1673 (104883 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1636 (107866 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1662 (129915 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1675 (137070 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1676 (100265 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1678 (252254 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1661 (129663 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1669 (205751 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1661 (195068 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1659 (108425 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 79, first atom 1669 (124630 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 401, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.45 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5255 / 5314 solvent mols in 525 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40353 ms
+[ep 11] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 323.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+[ep 12] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 323.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>R
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=237K, U=1.795e9)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>D
+  存活突变体: DVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep012_0_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: DVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 41 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 328 条）
+[ep 13] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 208/400 (T=241K, U=NaN)
+[ep 13] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 14] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 183/400 (T=224K, U=1.686e12)
+[ep 14] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 15] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 65/400 (T=144K, U=NaN)
+[ep 15] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 16] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 37/400 (T=125K, U=NaN)
+[ep 16] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 17] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 32/400 (T=122K, U=7.465e8)
+[ep 17] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 18] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 176/400 (T=219K, U=1.440e8)
+[ep 18] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 19] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=3.167e8)
+[ep 19] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 20] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 323.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+[ep 20] Head D 置信度 loss: nan
+[ep 20] alpha=1.000 buffer=90 | wt=DVFGRCELAAAMKRHGLDNY | 12779s
+[ep 20] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.45 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5255 / 5314 solvent mols in 531 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40615 ms
+Warn: 54 atom(s) hit accel clamp on step 0, first atom 718 (211750 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 1, first atom 1016 (156598 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 1132 (169162 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 1133 (110950 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 4, first atom 1132 (150309 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1132 (145289 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 6, first atom 1133 (115093 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 1132 (126857 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1664 (116476 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 9, first atom 1125 (101219 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1665 (103030 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 765 (167374 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 12, first atom 1665 (152914 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1651 (103828 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1651 (183685 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 1654 (112056 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1185 (164332 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1664 (266778 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1674 (120563 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1651 (100461 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1666 (108175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1651 (161020 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1651 (148836 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1683 (103143 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1675 (166869 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1674 (175567 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1674 (196998 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1674 (967495 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1674 (176819 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1652 (164229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1631 (106970 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1675 (113215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1664 (101351 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1674 (152653 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1673 (110508 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 159.45 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5255 / 5314 solvent mols in 523 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39255 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 719 (115590 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 1, first atom 1065 (125753 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 1624 (113638 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1665 (725520 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1233 (134344 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1665 (205240 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 6, first atom 1660 (100150 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 7, first atom 1673 (159189 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1673 (106731 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1673 (139693 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1661 (139059 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1673 (132711 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1673 (1484695 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1673 (628108 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1673 (807118 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 757 (4173035 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 757 (134108 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1673 (684064 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1673 (206544 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1673 (137109 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1673 (583554 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1673 (756463 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1673 (338905 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1666 (150939 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1683 (115066 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1677 (142840 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1675 (130084 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1674 (139383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1688 (125545 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1673 (112793 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1676 (882502 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1637 (110487 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1676 (300965 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1673 (155309 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1673 (123927 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1660 (139203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1660 (110175 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1674 (169348 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1675 (172304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1674 (1563738 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1674 (387706 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1674 (111232 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1674 (119488 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1674 (370532 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1676 (145237 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1669 (177869 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1676 (104767 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 0, first atom 749 (934036 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1091 (164015 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 2, first atom 1327 (120569 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 3, first atom 749 (254662 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1327 (112286 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1656 (132211 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 6, first atom 758 (339088 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 7, first atom 750 (251244 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1643 (239041 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 9, first atom 750 (127481 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 1643 (566876 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 759 (2714651 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 759 (395057 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 782 (139993 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1643 (127184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1665 (2715300 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 750 (107389 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1172 (275368 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1145 (119889 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1677 (116744 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1623 (105190 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1656 (146510 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1656 (138512 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1650 (502660 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 759 (162938 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1643 (103210 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1642 (117333 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1650 (134105 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1664 (258112 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1664 (182895 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1643 (174234 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1643 (123532 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1680 (298155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1664 (120948 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1121 (121892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1719 (155296 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1719 (134745 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1674 (104168 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1681 (104477 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1674 (433589 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1666 (139034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1673 (220881 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1673 (125687 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1673 (134607 -> 100000)
+Warn: 1857 atom(s) hit non-finite accel (NaN/INF) on step 49, first atom 0 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 50 atom(s) hit accel clamp on step 0, first atom 203 (103335 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1177 (115108 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 2, first atom 1177 (124468 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 773 (842822 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 4, first atom 744 (121238 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1664 (320693 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 6, first atom 781 (657935232 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 752 (102601 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 753 (175866 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 1177 (106739 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 10, first atom 759 (100424 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 752 (1974521 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 752 (167285 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 741 (116952 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1201 (109370 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1203 (116235 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 759 (359154 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1203 (164856 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1650 (152642 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1630 (100599 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1663 (1217560 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1663 (3472856 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1664 (318235 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 745 (105172 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1184 (106402 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 754 (127774 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1658 (122590 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1658 (214268 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1650 (611544 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1650 (106446 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1661 (115075 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1658 (112142 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1150 (101859 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1658 (144264 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1663 (177102 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1663 (458497 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1650 (188361 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1655 (182880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1663 (335837 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1673 (121231 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1659 (363540 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1659 (120469 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1671 (116398 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 1654 (433329 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1663 (135167 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1649 (110103 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1649 (257799 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1649 (131198 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1654 (111943 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 1632 (128626 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1658 (184925 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1663 (362045 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1663 (496032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1758 (623275 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1650 (327624 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1649 (133896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1667 (149759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1664 (101082 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1649 (105330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1671 (133707 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1640 (142464 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1630 (113394 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1640 (107699 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1630 (104290 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1630 (100292 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 100, first atom 871 (150969 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 749 (290017 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 749 (279683 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 2, first atom 1609 (115008 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 749 (147459 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1653 (172359 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 5, first atom 1658 (327653 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1658 (251708 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 1658 (102274 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 783 (282195 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1658 (107816 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 12, first atom 1682 (420908 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1658 (277982 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1651 (338228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1658 (244509 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1651 (515361 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1651 (184723 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 751 (115545 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1639 (104818 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1668 (132008 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1650 (131607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1639 (154438 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1656 (128982 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1659 (100351 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1683 (132632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1668 (154084 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1668 (128914 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1668 (232812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1668 (116821 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1668 (120273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1668 (114349 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1668 (114377 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1668 (163121 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1655 (107489 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1654 (149426 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 160.30 Cell vol: 184.44 (ų / 1,000). Dims: 58.519577:.2 x 53.93 x 58.44 Å
+Added 5289 / 5342 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42304 ms
+Warn: 60 atom(s) hit accel clamp on step 0, first atom 772 (342930 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 1, first atom 1012 (100392 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 2, first atom 1179 (204275 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 3, first atom 1604 (102883 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1179 (106728 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 5, first atom 1179 (108612 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 6, first atom 1629 (101269 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 1179 (128318 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 8, first atom 1640 (975436 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 1646 (145427 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1640 (286166 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1669 (127472 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1639 (211774 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 761 (120112 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1639 (244590 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1178 (127236 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1178 (119171 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1648 (162102 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1653 (347669 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1635 (126988 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1645 (701050 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 780 (108340 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1178 (126108 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1640 (146021 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1640 (130487 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1656 (132811 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1661 (262394 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1661 (125475 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1178 (108401 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1634 (151819 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1634 (111165 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1634 (127214 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1653 (167503 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1688 (104818 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1667 (207047 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1635 (101137 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1650 (353474 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1650 (102552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1667 (231824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1635 (129763 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1668 (117387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1650 (111063 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1649 (142009 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1663 (355122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1664 (103233 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 524 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42363 ms
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 527 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38165 ms
+Warn: 65 atom(s) hit accel clamp on step 0, first atom 213 (3632242 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 213 (101601 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 757 (101711 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 758 (466629 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1100 (289554 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 5, first atom 213 (979933 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 6, first atom 202 (109735 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 203 (415631 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 174 (279115 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 750 (174219 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 750 (131486 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 215 (135919 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 212 (308983 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 216 (161685 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1101 (119695 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1147 (219625 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 212 (683399 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 212 (1356234 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 214 (466373 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 215 (2579228 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 211 (169128 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 215 (268345 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1098 (197596 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 23, first atom 1119 (116636 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 212 (285987 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 211 (144094 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 215 (111543 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 212 (276116 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 212 (1169731 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 29, first atom 212 (104004 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1167 (348559 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 31, first atom 1167 (109779 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 32, first atom 212 (860060 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 33, first atom 212 (487515 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 34, first atom 211 (119318 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 35, first atom 212 (102359 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1182 (134615 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 37, first atom 758 (116357 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 38, first atom 211 (623143 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 211 (194102 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 212 (1993672 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 41, first atom 212 (101681 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 214 (100497 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 43, first atom 1099 (425486 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1141 (149324 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1100 (106771 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1644 (130438 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1668 (125499 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 48, first atom 1096 (405009 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 49, first atom 1096 (122563 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 50, first atom 213 (567408 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 1178 (350287 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1143 (123517 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1166 (157081 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1666 (346534 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 55, first atom 139 (716176 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 56, first atom 1094 (171100 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 57, first atom 776 (139142 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 58, first atom 211 (112398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1668 (537367 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1173 (109506 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1668 (148687 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 62, first atom 1644 (132897 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1143 (149691 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1658 (121444 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1167 (102042 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 66, first atom 726 (237690 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 67, first atom 748 (22480552 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 68, first atom 1083 (189657 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 69, first atom 101 (45150604 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 524 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40912 ms
+Warn: 61 atom(s) hit accel clamp on step 0, first atom 742 (24596602 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 1042 (118314 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 1061 (139371 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 3, first atom 1126 (135034 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 4, first atom 1142 (195594 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 5, first atom 214 (907793 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 214 (3575590 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 7, first atom 757 (127042 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 213 (613712 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 181 (1068704 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1176 (214496 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1176 (101223 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1149 (147278 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1126 (268773 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1061 (106114 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1126 (171932 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1108 (113112 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1175 (660608 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1114 (110057 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 213 (182931 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1126 (182166 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 731 (112990 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1636 (213493 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1645 (109409 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1636 (553972 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1174 (178774 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1636 (113749 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1636 (319137 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1669 (258853 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1126 (117416 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1148 (261622 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 31, first atom 1124 (192936 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1148 (283258 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1148 (181534 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 1148 (462856 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1148 (293375 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 1148 (145599 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1148 (147038 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1177 (168584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1661 (118373 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1176 (1410291 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1176 (677291 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 1177 (151176 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1660 (109224 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1177 (169147 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1177 (219491 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 46, first atom 1638 (259475 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1635 (394212 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1653 (218627 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1635 (635056 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1635 (330107 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1634 (111568 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1662 (101089 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1653 (151475 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1635 (216854 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1635 (110568 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1644 (102177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1635 (104516 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1644 (105175 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1635 (113548 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 62, first atom 1635 (125051 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1653 (101645 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1178 (117323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1673 (107566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1172 (109347 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1673 (125229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1671 (120143 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1176 (110244 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1673 (149331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 110, first atom 1672 (105412 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 244, first atom 1312 (142939 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 253, first atom 905 (70499048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 261, first atom 801 (4280253 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 262, first atom 905 (223432 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 263, first atom 1071 (499853 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 264, first atom 353 (1512182 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 265, first atom 1790 (903428 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 266, first atom 1065 (138566 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 267, first atom 193 (619373 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 268, first atom 192 (535493 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 269, first atom 192 (155846 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 270, first atom 1066 (729577 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 271, first atom 1161 (169478 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 272, first atom 1070 (112318 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 273, first atom 1066 (108923 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 274, first atom 1156 (105447 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 275, first atom 897 (2899487232 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 276, first atom 1158 (125044 -> 100000)
+Warn: 1858 atom(s) hit non-finite accel (NaN/INF) on step 277, first atom 0 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 525 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 55555 ms
+Warn: 57 atom(s) hit accel clamp on step 0, first atom 236 (157086 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 1, first atom 751 (118526 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 2, first atom 751 (296274 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 3, first atom 751 (129526 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 4, first atom 751 (118471 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 5, first atom 256 (2899714 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 6, first atom 750 (120931 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 1182 (121778 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 751 (436441 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 9, first atom 1196 (151562 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 10, first atom 757 (158569 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 757 (2247140 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1644 (162049 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 1119 (147831 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 752 (9875462 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 749 (197967 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 752 (1763570 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 752 (15306916 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 751 (114961 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1644 (137801 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1363 (100091 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 751 (3792028 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 751 (3386775 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 751 (261604 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 751 (162816 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 750 (115862 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 759 (100343 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 27, first atom 752 (185094 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 758 (196325 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 29, first atom 359 (157550 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 30, first atom 755 (100186 -> 100000)
+Warn: 1858 atom(s) hit non-finite accel (NaN/INF) on step 31, first atom 0 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 531 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39912 ms
+Warn: 61 atom(s) hit accel clamp on step 0, first atom 215 (134164 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 1, first atom 757 (116003 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 2, first atom 751 (232349 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 1347 (126294 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 4, first atom 742 (132588 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 5, first atom 1635 (158134 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 6, first atom 1650 (222571 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 752 (158692 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 219 (142591 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 1146 (108126 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 10, first atom 1651 (379830 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 739 (122669 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 757 (429997 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1100 (135358 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1650 (317150 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1388 (180541 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 737 (100028 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1100 (254540 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1383 (158630 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1383 (144846 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1663 (387458 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1383 (107088 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1180 (101467 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1653 (114493 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 746 (146290 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1382 (165996 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1644 (105829 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1635 (154334 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1635 (283450 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1644 (158744 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1644 (155338 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1657 (141841 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1654 (148005 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1652 (135666 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1641 (106456 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1654 (1106481 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1662 (103248 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1644 (119006 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1099 (185248 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1644 (106307 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1653 (169431 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1653 (238074 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1659 (109920 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1653 (365639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1667 (112828 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1644 (112820 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1659 (1050900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1625 (101320 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1659 (125961 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1663 (106544 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1654 (157860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1668 (128225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1654 (106493 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1654 (116792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1644 (110133 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1654 (105349 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1679 (103328 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 530 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40045 ms
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 752 (70218728 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 751 (335247 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 1657 (156756 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 3, first atom 1657 (571732 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 4, first atom 1657 (132079 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1657 (307403 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 1644 (276441 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1644 (563910 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1659 (102493 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 1652 (106489 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 757 (520771 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 757 (1359818 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 751 (257206 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1171 (111573 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1181 (147020 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1171 (125632 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1181 (253125 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 790 (147325 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1171 (134608 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1644 (114658 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1657 (206466 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1644 (188256 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1644 (140068 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1657 (109756 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1649 (101302 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1658 (291474 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1658 (583815 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1658 (1516444 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1658 (112990 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1178 (131604 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1171 (113444 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1655 (177780 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1665 (105222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1658 (110243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1665 (178785 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1171 (155144 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1126 (126139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1669 (244713 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1669 (109410 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1668 (132479 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1659 (348643 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1672 (117329 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1659 (491097 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1652 (175225 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1669 (457839 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1669 (250236 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1669 (574568 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1657 (133243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1657 (130071 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1668 (167525 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1658 (115954 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1669 (113050 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1652 (150757 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1657 (126665 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1670 (138520 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1653 (102607 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1672 (114403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 109, first atom 759 (100906696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1668 (112802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 120, first atom 1667 (172245 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 126, first atom 1317 (908382 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 127, first atom 97 (1268030 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 131, first atom 1667 (529811 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 132, first atom 1668 (149584 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 133, first atom 1075 (188402 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 135, first atom 1374 (155152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 137, first atom 274 (259799 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 138, first atom 643 (1452227 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 139, first atom 222 (54483404 -> 100000)
+Warn: 1860 atom(s) hit non-finite accel (NaN/INF) on step 141, first atom 0 (inf -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 0, first atom 977 (290448 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 1, first atom 1051 (146527 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 2, first atom 1657 (794001 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1650 (265445 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 4, first atom 1657 (151095 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 1650 (109305 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 6, first atom 1650 (166326 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 772 (105899 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1668 (118501 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 1648 (103861 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1307 (109937 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 760 (206799 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1648 (123652 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1120 (103452 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1118 (127502 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1647 (106345 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1624 (100584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1653 (101678 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 18, first atom 1665 (165558 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1658 (108233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1665 (110801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1657 (108619 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1654 (114658 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1657 (242482 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1660 (101198 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1657 (273294 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1666 (176341 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1657 (130267 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1660 (130285 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1668 (706345 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1666 (146060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1659 (170577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1635 (135197 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1656 (108232 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1658 (115597 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1666 (153357 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1669 (121090 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1661 (113804 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1667 (105628 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 527 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 48021 ms
+Warn: 66 atom(s) hit accel clamp on step 0, first atom 749 (9321100 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 1, first atom 751 (183827 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 1658 (554770 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 1127 (132758 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 772 (274348 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 1126 (163463 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 6, first atom 751 (214159 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1645 (10595883 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1146 (155122 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1645 (709038 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 1645 (128933 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1327 (104098 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1327 (102457 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1650 (237005 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 742 (322465 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1634 (185012 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1659 (336333 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1634 (114739 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1648 (325767 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1646 (9659368 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1646 (950615 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1646 (110271 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1651 (123233 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 755 (107621 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1635 (1790102 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1625 (134980 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1652 (209858 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1658 (145586 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1430 (161093 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1668 (110269 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1646 (103822 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1430 (139611 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1430 (394564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1430 (363831 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1667 (194912 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1667 (686807 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1662 (176361 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1668 (218777 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1624 (107653 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1644 (105007 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1644 (250918 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1644 (141717 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1644 (1098313 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1644 (323914 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1645 (148126 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1644 (108034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1658 (319910 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1658 (113953 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1658 (111460 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 525 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40346 ms
+Warn: 57 atom(s) hit accel clamp on step 0, first atom 715 (341955 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 1, first atom 1057 (172184 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 2, first atom 1173 (105091 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1663 (207960 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 4, first atom 1151 (107704 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 5, first atom 1186 (206896 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 1186 (134486 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 1313 (102926 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1664 (106237 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 1665 (122933 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1171 (115712 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1668 (113735 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 12, first atom 1657 (160995 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1657 (475501 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1664 (117330 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1173 (102463 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1666 (115688 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1184 (188366 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1657 (127001 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1673 (107765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1682 (136487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1667 (168194 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1671 (119061 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1664 (141875 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1664 (686680 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1664 (529724 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1630 (139159 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1665 (359663 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1680 (121665 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1681 (101053 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1674 (100380 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1674 (130719 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1673 (129518 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1663 (112273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1628 (128786 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 0, first atom 713 (106287 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1053 (164224 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 2, first atom 1610 (108755 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1646 (212335 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1659 (193378 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 5, first atom 1646 (164505 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 6, first atom 1646 (407462 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 7, first atom 1309 (118680 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1646 (154608 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 9, first atom 1646 (314522 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1645 (178549 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1645 (228551 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1645 (154018 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1646 (2260367 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1645 (118105 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1173 (142255 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1659 (1319620 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1645 (156207 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 18, first atom 1667 (110330 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1652 (109224 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1645 (119489 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1645 (120660 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1662 (114047 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1182 (100847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1662 (177732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1645 (142176 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1651 (144548 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1646 (105198 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1663 (366234 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1663 (488316 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1668 (135981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1659 (151149 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1670 (114891 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1659 (135557 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1659 (129513 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1669 (128019 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 0, first atom 982 (309010 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1060 (165338 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 755 (109333 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 181 (107398 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1174 (179465 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 5, first atom 1666 (111874 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 6, first atom 182 (109867 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1174 (157791 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1174 (137415 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1633 (127227 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1174 (136068 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1177 (135987 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 12, first atom 1667 (118798 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 13, first atom 1667 (149778 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1667 (322092 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 1633 (102010 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1667 (196476 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1174 (104797 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 18, first atom 1659 (163244 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1659 (241143 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1659 (211834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1676 (173721 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1666 (175220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1674 (115371 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1660 (109191 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1675 (201237 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1670 (150444 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1633 (164302 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1679 (105357 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1676 (101394 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1675 (138237 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 52 (inf -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 749 (1040922 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 1014 (101233 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 2, first atom 758 (185539 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 1659 (137213 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 4, first atom 777 (107252 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 5, first atom 1183 (106621 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 6, first atom 1645 (107312 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 1651 (169929 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1626 (145407 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1646 (121633 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1183 (139781 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1645 (136640 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1646 (100589 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 752 (358244 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1646 (152712 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1183 (165666 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1646 (203195 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1645 (109316 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1651 (156128 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1659 (432106 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1645 (110685 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 752 (698282 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 752 (302523 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1660 (1334403 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1651 (150330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1680 (212513 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1662 (119176 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1668 (170823 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1646 (165252 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1668 (101851 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1680 (126289 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1670 (112862 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1645 (108179 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1659 (139705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1659 (115114 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1659 (151457 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1659 (139353 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 525 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40117 ms
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 978 (419113 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 1012 (107039 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 2, first atom 1327 (102703 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 1146 (108064 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 1658 (316546 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 5, first atom 1659 (137420 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1652 (159258 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 1146 (101886 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1658 (1614767 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 9, first atom 1651 (160411 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 751 (120000 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1658 (325206 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 12, first atom 1661 (111973 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1658 (346171 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1658 (927573 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1658 (755610 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1658 (153406 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1677 (121045 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1651 (112213 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1658 (254913 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1658 (310214 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 751 (135486 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1658 (414010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1645 (177985 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1653 (175055 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1658 (359504 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1661 (111766 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1668 (192769 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1670 (169833 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1681 (184352 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1658 (142982 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1658 (185135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1668 (145034 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1659 (127775 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1669 (111342 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1659 (179482 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1659 (145630 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1677 (172649 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1658 (136368 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1658 (116742 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 526 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38889 ms
+Warn: 95 atom(s) hit accel clamp on step 0, first atom 198 (177991 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 1, first atom 737 (110482 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 2, first atom 748 (108888 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 3, first atom 736 (135526 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 4, first atom 187 (53669472 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 5, first atom 194 (197622 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 6, first atom 187 (106040 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 7, first atom 200 (359737312 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 171 (133088 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 0, first atom 750 (188944 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1049 (117016 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1655 (301339 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 177 (104229 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1143 (155278 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 5, first atom 1143 (146771 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 1642 (122572 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 1642 (104734 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1655 (581198 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1643 (125902 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1641 (303184 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1641 (310059 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1641 (309985 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1642 (526490 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1641 (190846 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 751 (2040589 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 751 (7590620 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 751 (105456 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1641 (259893 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 751 (132726 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1176 (156390 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1178 (128674 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1178 (125412 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1642 (307729 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1642 (189438 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1655 (109691 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1663 (542002 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1655 (155982 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1622 (100210 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1656 (109038 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1655 (116458 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1658 (480840 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1178 (123789 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1651 (119129 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1656 (107660 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1657 (294972 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1665 (112574 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1658 (494003 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1656 (189609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1663 (324834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1656 (259312 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1656 (102382 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1656 (199290 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1656 (259756 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1656 (144688 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1657 (128011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1659 (179286 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1656 (113436 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1652 (131807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1655 (120696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1655 (172914 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1655 (121606 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 0, first atom 749 (157629 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1053 (129058 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 2, first atom 756 (111369 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 3, first atom 1646 (112107 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 4, first atom 1653 (115557 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 1660 (587693 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 1653 (128247 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 7, first atom 1659 (278094 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1646 (187593 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 1651 (153202 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1675 (217519 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1659 (496618 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 1169 (110289 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1647 (153380 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 743 (125198 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1645 (145495 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1645 (551032 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1645 (143607 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1645 (131276 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1645 (139154 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1145 (188587 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1145 (124127 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1660 (355224 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1659 (206893 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1145 (105581 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1145 (130265 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1661 (140753 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1660 (7829280 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1660 (3702845 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1657 (191627 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1670 (281040 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1661 (103949 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1662 (175645 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1662 (308995 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1662 (194822 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1675 (375358 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1654 (218403 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1675 (170639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1661 (133829 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1675 (138315 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1654 (106999 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1669 (222482 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1669 (392980 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1669 (125190 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1669 (111376 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1675 (164388 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1659 (358505 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1660 (291947 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 0, first atom 748 (130704 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 1, first atom 1050 (135063 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1144 (130963 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 1144 (133584 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1144 (240171 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 5, first atom 1144 (156155 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 1142 (140822 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1142 (110847 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 1140 (170170 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1643 (185049 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 10, first atom 1656 (273956 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1651 (101353 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 12, first atom 1648 (131471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 13, first atom 1674 (167278 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1656 (145605 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1656 (202759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1656 (466454 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1177 (351329 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1649 (119911 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1656 (303359 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1656 (140564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1658 (129525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1667 (443714 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1667 (146906 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1667 (986859 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1667 (105519 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1670 (107340 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1661 (101387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1674 (104229 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1668 (116393 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1659 (336386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1672 (105897 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1656 (137885 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1656 (116428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1656 (155383 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1660 (149337 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1665 (103804 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1659 (150951 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 46 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 532 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 51291 ms
+Warn: 56 atom(s) hit accel clamp on step 0, first atom 978 (373647 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 757 (121394 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 2, first atom 1330 (124915 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 3, first atom 757 (108500 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 4, first atom 1330 (108156 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 5, first atom 757 (214273 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 759 (448324 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1308 (118977 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1653 (463332 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 146 (115134 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 150 (146009 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 488 (3081297 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 158 (133451 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 760 (2507132 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 760 (10223730 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 760 (22549618 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1097 (980789 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 142 (104963 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 1097 (174631 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 748 (107752 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 20, first atom 764 (655876 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 21, first atom 787 (115248 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 22, first atom 790 (451508 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 23, first atom 541 (1081010 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 546 (107912 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 25, first atom 764 (119214 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 26, first atom 108 (978291 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 27, first atom 764 (4531820 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 28, first atom 758 (101233 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 29, first atom 623 (339211 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 30, first atom 758 (144028 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 31, first atom 304 (79744056 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 527 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42519 ms
+Warn: 64 atom(s) hit accel clamp on step 0, first atom 751 (149949 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 1, first atom 758 (325738 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 2, first atom 772 (296006 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 3, first atom 758 (140878 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 4, first atom 751 (557988 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1126 (177250 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 751 (117153 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 751 (100512 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 751 (120020 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1195 (111318 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 1658 (106215 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1140 (113878 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 750 (193215 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1659 (1114766 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 751 (234064 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1654 (632375 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 751 (118265 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1654 (121354 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 750 (363127 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1659 (201877 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1651 (192456 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 780 (254578 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1653 (682675 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 751 (101238 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 751 (329297 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1659 (130037 -> 100000)
+Warn: 1858 atom(s) hit non-finite accel (NaN/INF) on step 26, first atom 0 (inf -> 100000)
+[ep 21] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 323.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>M;14:R>P;15:H>K
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 49/400 (T=137K, U=NaN)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>S
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 100/400 (T=175K, U=2.315e11)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 15:H>S
+  存活突变体: DVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_6qqe_ep021_0_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: DVFGRCELAAAMKRSGLDNY... (n_res=129)
+伪标签回流: 42 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 336 条）
+[ep 22] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+[ep 23] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 69/400 (T=147K, U=2.278e8)
+[ep 23] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 24] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 277/400 (T=288K, U=NaN)
+[ep 24] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 25] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 31/400 (T=121K, U=NaN)
+[ep 25] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 26] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 106:N>V
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=196K, U=NaN)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 106:N>V
+[ep 27] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>C;2:V>I
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>L
+[ep 28] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>C
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 8/400 (T=105K, U=1.092e10)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>C;2:V>E
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>C;2:V>I
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:D>C
+[ep 29] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 31/400 (T=121K, U=2.287e8)
+[ep 29] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 30] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 26/400 (T=118K, U=NaN)
+[ep 30] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 30] Head D 置信度 loss: nan
+[ep 30] alpha=1.000 buffer=95 | wt=DVFGRCELAAAMKRSGLDNY | 18022s
+[ep 30] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 526 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41918 ms
+Warn: 60 atom(s) hit accel clamp on step 0, first atom 751 (238483 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 1, first atom 1052 (145437 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 2, first atom 751 (116113 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 828 (236748 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 4, first atom 177 (102641 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 1658 (101780 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 6, first atom 750 (100757 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 7, first atom 1651 (114602 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 8, first atom 758 (146029 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1651 (106571 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 1635 (110499 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 781 (330194 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 760 (427364 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 760 (5677020 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 758 (1112510 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 758 (664662 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 760 (453085 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 757 (115758 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1363 (100259 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1659 (134960 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1138 (8529453 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 759 (101423 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1658 (104652 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1641 (100541 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1644 (164981 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1140 (149633 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1660 (242974 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 765 (7956392 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 527 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43581 ms
+Warn: 58 atom(s) hit accel clamp on step 0, first atom 750 (168776 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 1, first atom 210 (118736 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 2, first atom 750 (635760 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 3, first atom 750 (123678 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 4, first atom 757 (126158 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 5, first atom 211 (492538 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 6, first atom 751 (7624967 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 211 (525204 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 215 (827083 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 750 (101668 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 750 (153696 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 207 (247314 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 210 (170369 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 210 (237749 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 215 (135573 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 15, first atom 750 (149194 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 16, first atom 212 (1725064 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 17, first atom 212 (741529 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 18, first atom 175 (528575 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 19, first atom 217 (141936 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 20, first atom 217 (111056 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 21, first atom 217 (538745 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 22, first atom 738 (131419 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 23, first atom 693 (128403 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 24, first atom 1095 (147887 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 25, first atom 751 (144644 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 26, first atom 808 (113384 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 27, first atom 780 (292294 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 28, first atom 213 (108168 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 29, first atom 784 (2692066 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 30, first atom 735 (156159 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 31, first atom 212 (157731 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 32, first atom 739 (124547 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 33, first atom 739 (154272 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 34, first atom 768 (185064 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 35, first atom 752 (140412 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 36, first atom 1175 (835789 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 37, first atom 213 (418050 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 38, first atom 749 (132606 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 39, first atom 761 (136851 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 40, first atom 745 (128704 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 41, first atom 767 (252343 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 42, first atom 364 (126285 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 43, first atom 382 (1354532 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 44, first atom 776 (298531 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 45, first atom 1099 (128470 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 46, first atom 1100 (115534 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 47, first atom 781 (252026 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 48, first atom 1096 (397114 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 49, first atom 1144 (335378 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 50, first atom 1144 (132840 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 51, first atom 1053 (329365 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 52, first atom 1053 (115937 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 53, first atom 1098 (151233 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 54, first atom 1178 (112540 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 55, first atom 746 (144980 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 56, first atom 1097 (101474 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 57, first atom 1126 (113734 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 58, first atom 122 (1666787 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 59, first atom 1147 (200150 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 60, first atom 1096 (390156 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 61, first atom 1312 (106413 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 62, first atom 1172 (229338 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 63, first atom 1096 (243234 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1096 (378551 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 65, first atom 1177 (751538 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 66, first atom 1177 (146238 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 67, first atom 1147 (123782 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 68, first atom 1654 (103729 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 69, first atom 1179 (116413 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 70, first atom 1177 (112058 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 71, first atom 1644 (271312 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 72, first atom 1650 (121901 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 73, first atom 1176 (369218 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 74, first atom 1176 (199759 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 75, first atom 1645 (116332 -> 100000)
+Warn: 1858 atom(s) hit non-finite accel (NaN/INF) on step 76, first atom 0 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 526 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41512 ms
+Warn: 50 atom(s) hit accel clamp on step 0, first atom 742 (265343 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1012 (106014 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 177 (197739 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 3, first atom 1146 (249476 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 4, first atom 177 (118076 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1653 (101034 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 6, first atom 1646 (405728 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 1330 (104971 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1645 (166210 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1172 (103748 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1308 (106820 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1645 (111483 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1658 (172177 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1658 (691090 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1658 (531708 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1658 (326031 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1646 (109680 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1659 (294896 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1653 (121828 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1660 (338948 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1660 (138487 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1653 (114523 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1653 (127138 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1663 (487161 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1659 (141836 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1659 (1179071 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1634 (108084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1658 (151486 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1660 (105280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1660 (856759 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1660 (1117851 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1666 (212234 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1678 (242886 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1659 (130088 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1146 (175541 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1654 (177022 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1658 (108307 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1667 (154115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1668 (218847 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 768 (3868761 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1591 (143726 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1672 (367794 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1671 (104108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1668 (127863 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1668 (111558 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1660 (195142 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1669 (176894 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1672 (161098 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 78, first atom 848 (8532260 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1739 (165117 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1739 (125971 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1739 (102284 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1739 (145413 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1473 (105610 -> 100000)
+Warn: 1858 atom(s) hit non-finite accel (NaN/INF) on step 97, first atom 0 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45501 ms
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 750 (1061146 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43804 ms
+Warn: 49 atom(s) hit accel clamp on step 0, first atom 978 (262804 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 1, first atom 1052 (127419 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 1327 (114034 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 3, first atom 1651 (216038 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 4, first atom 779 (1969663 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 5, first atom 1659 (1743700 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 6, first atom 1650 (437120 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 7, first atom 1650 (394710 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1624 (107364 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 758 (124254 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 10, first atom 760 (161343 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1644 (103038 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 783 (133020 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1659 (807212 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1658 (103092 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1659 (1974214 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1658 (107732 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 750 (114912 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 751 (370448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 761 (124891 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1659 (120184 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1644 (114438 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1658 (270750 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1658 (306884 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1658 (200409 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1658 (2096627 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1644 (109681 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1658 (104597 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1658 (253787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1659 (163262 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 751 (120794 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1658 (111868 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1659 (179765 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1662 (150980 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1645 (203528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1658 (132956 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1659 (167996 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1653 (112864 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1658 (101177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1680 (123640 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1668 (109547 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1659 (100642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1682 (102427 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1659 (191961 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1682 (120895 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1659 (136817 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1659 (110153 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1659 (103277 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1659 (178959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1659 (107331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 98, first atom 1659 (104032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 117, first atom 1659 (134208 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39138 ms
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 753 (115941 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 1, first atom 1047 (129484 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 2, first atom 758 (140807 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 1604 (103481 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 777 (302222 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 5, first atom 1653 (105962 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 6, first atom 1644 (649271 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1325 (113369 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1640 (205573 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 9, first atom 1640 (170194 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1640 (138269 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1620 (112729 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1190 (127950 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1653 (235630 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1640 (121563 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1642 (128289 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1620 (106439 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1620 (207215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1640 (225194 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1640 (122248 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1620 (470285 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1670 (100762 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1648 (133967 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1648 (147434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1640 (104375 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1653 (113561 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1662 (104884 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1647 (102227 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1663 (231118 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1661 (382480 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1653 (120948 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1654 (103926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1663 (251197 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1649 (161968 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1649 (137174 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1661 (243089 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1656 (111025 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1666 (289323 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1664 (169592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1666 (111951 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1653 (133773 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1664 (107107 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1654 (104558 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1653 (116330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1653 (118946 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1664 (171888 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1665 (227595 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1662 (166866 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1669 (112405 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 0, first atom 749 (190510 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1045 (158010 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 2, first atom 1644 (124568 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 3, first atom 1643 (116879 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 751 (120797 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 5, first atom 1643 (134025 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 6, first atom 1139 (110549 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1301 (132209 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1139 (163128 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1651 (214490 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1667 (135683 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1639 (150090 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 12, first atom 1639 (234583 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1643 (191868 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1643 (152529 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1643 (122684 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1174 (310298 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1651 (2045747 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1638 (204027 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1639 (103393 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 752 (165671 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1651 (142201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1653 (138730 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1618 (103505 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1645 (182381 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1645 (105923 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1647 (109857 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1637 (105592 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1618 (177982 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1138 (116772 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1663 (106982 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1639 (150811 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1649 (318554 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1644 (166366 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1618 (109206 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1617 (117737 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1670 (157534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1670 (108506 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1653 (114905 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1651 (346751 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1663 (128759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1651 (301874 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1617 (100700 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1663 (132791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1662 (101317 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1638 (150319 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1644 (108435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1659 (107850 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 0, first atom 752 (103126 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1053 (144499 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 2, first atom 752 (114136 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 3, first atom 1610 (103185 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 4, first atom 778 (217400 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 5, first atom 752 (181221 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 6, first atom 1646 (120591 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1331 (112784 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1668 (178152 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1659 (200313 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1651 (143858 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 753 (293934 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1651 (548936 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1174 (184176 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1646 (500170 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1646 (290466 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 752 (509773 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 752 (276982 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1173 (123586 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1647 (136126 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 747 (164114 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1664 (133376 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 756 (222135 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1659 (1798661 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1659 (290626 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1664 (196958 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1659 (123352 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1659 (119178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1683 (160201 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1669 (179166 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1669 (242272 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1666 (122840 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1659 (357185 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1659 (135265 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1659 (4861774 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1659 (9561441 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1659 (1003910 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 752 (1819404 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1659 (896310 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1663 (129728 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1663 (227981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1679 (105626 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1659 (133885 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1659 (120552 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1659 (275228 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1654 (759458 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1654 (100062 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1654 (125558 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1657 (103044 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1659 (224618 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1654 (112963 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1659 (123497 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1659 (620105 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1659 (319318 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1659 (384822 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1659 (151798 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1646 (431374 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1646 (234742 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 1646 (245168 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1655 (165173 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1655 (125322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1660 (119479 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1662 (134896 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 101, first atom 1657 (163157 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 524 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38602 ms
+Warn: 48 atom(s) hit accel clamp on step 0, first atom 750 (218389 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 1, first atom 1052 (158743 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 750 (137537 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1119 (142188 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1650 (616153 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 5, first atom 1644 (112500 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1659 (1371503 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1658 (103517 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1645 (315309 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 9, first atom 1645 (119431 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1649 (116054 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1645 (196476 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 12, first atom 1666 (171556 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1659 (1241279 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 757 (111264 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 761 (115991 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1658 (1731092 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1661 (304165 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1647 (106548 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1661 (158400 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1645 (143510 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1645 (1295631 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1645 (104410 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1658 (258544 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1669 (185050 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1645 (125969 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1658 (647276 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1181 (410477 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1181 (211506 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1645 (150124 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1119 (105733 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1181 (127237 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1660 (182988 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1681 (109209 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1659 (302621 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1647 (131220 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1646 (107889 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1440 (524458 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1667 (305558 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1659 (492980 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1659 (175205 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1654 (113077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1670 (114283 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1658 (109123 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1660 (336290 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1681 (108427 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1663 (144022 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1669 (108434 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1646 (108648 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1669 (152658 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1669 (128865 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1669 (195691 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1659 (214363 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 21 (192495 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1669 (106765 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 67, first atom 430 (662293440 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 529 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39115 ms
+Warn: 57 atom(s) hit accel clamp on step 0, first atom 753 (329474 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 1, first atom 1026 (104344 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 2, first atom 1327 (110094 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 1609 (106148 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 4, first atom 1330 (108152 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 5, first atom 1650 (293451 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 6, first atom 1645 (143714 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 7, first atom 1658 (474707 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 672 (296037 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1650 (307042 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1585 (194574 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 1650 (108581 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1584 (100390 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 757 (146505 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1658 (3426739 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1659 (235124 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1645 (114177 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1658 (104498 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1586 (139308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1659 (105559 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1586 (315385 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1586 (210333 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1585 (131371 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1585 (354552 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1585 (105444 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1658 (120866 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1584 (655733 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1659 (259492 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1584 (111961 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1666 (260106 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1668 (157087 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1583 (126361 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1583 (121787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1659 (193130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1658 (149809 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1667 (166786 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 50, first atom 972 (871019 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1363 (229915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1363 (191598 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1671 (102022 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1363 (594434 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1363 (209466 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1363 (377446 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 61, first atom 223 (16463027 -> 100000)
+Warn: 1858 atom(s) hit non-finite accel (NaN/INF) on step 62, first atom 0 (inf -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 523 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39452 ms
+Warn: 62 atom(s) hit accel clamp on step 0, first atom 742 (533663 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 1, first atom 1012 (113911 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 2, first atom 750 (119707 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 3, first atom 1073 (142704 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 4, first atom 757 (812689 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 5, first atom 751 (12543226 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 6, first atom 1644 (101009 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 751 (293691 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 778 (152404 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 751 (136474 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 10, first atom 750 (107273 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1645 (208047 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1645 (116689 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1645 (112656 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1645 (250829 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1661 (182732 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1652 (153547 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1650 (106168 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1646 (157335 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1147 (131113 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 751 (129367 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1636 (217694 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1645 (102360 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1636 (345607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1636 (189476 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1658 (139542 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1645 (115174 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1654 (164233 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1659 (210048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1659 (248235 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1658 (319725 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1670 (111548 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1653 (100062 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1658 (425346 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1670 (295026 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1658 (209614 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1644 (128446 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1646 (117684 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1644 (131680 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1644 (107454 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1644 (139826 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 374 (252259 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1644 (186071 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1644 (102159 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 757 (1201816064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1644 (108659 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1316 (315409 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1316 (113409 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 57, first atom 343 (155517 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1316 (193713 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 59, first atom 891 (9958523 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1303 (101439 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1316 (185268 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1303 (107977 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 949 (340092 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 64, first atom 1070 (165910 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 65, first atom 1304 (162987 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 66, first atom 1291 (116527 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 67, first atom 1150 (130344 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 68, first atom 719 (1443789 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 69, first atom 388 (1226294 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 70, first atom 487 (112326 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 1319 (121486 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 72, first atom 439 (1679939 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 73, first atom 482 (119661 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 74, first atom 152 (101896 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 75, first atom 156 (181204 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 159.48 Cell vol: 183.64 (ų / 1,000). Dims: 58.263218:.2 x 53.93 x 58.44 Å
+Added 5256 / 5315 solvent mols in 527 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40594 ms
+Warn: 53 atom(s) hit accel clamp on step 0, first atom 200 (207670 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 1, first atom 750 (467722 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 2, first atom 742 (183507 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 3, first atom 189 (2299548 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 4, first atom 531 (128708 -> 100000)
+[ep 31] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 27/400 (T=118K, U=1.314e8)
+[ep 31] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 32] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 76/400 (T=152K, U=NaN)
+[ep 32] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 33] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 97/400 (T=166K, U=NaN)
+[ep 33] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 34] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=1.754e8)
+[ep 34] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 35] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 112:R>S
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 112:R>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>M
+[ep 36] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 67/400 (T=145K, U=3.356e13)
+[ep 36] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 37] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 62/400 (T=142K, U=NaN)
+[ep 37] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 38] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 75/400 (T=151K, U=2.371e8)
+[ep 38] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 39] 亲本构建失败，跳过 sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 4/400 (T=103K, U=1.263e13)
+[ep 39] 亲本构建失败，跳过 sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
+[ep 39] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+=== [n45000] 6qqe RL done  Sat Aug 15 11:12:35 CST 2026 ===
+=== [n45000] 8d8f RL start Sat Aug 15 11:12:35 CST 2026 ===
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.40 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 665 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47869 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1082 (206405 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1082 (122461 -> 100000)
+数据管线初始结构: KVFGRCELAAAMKRHGLDNYRGYSLGNWVC... n_res=129
+[自检] reward归一化: True | clampA+B: True | place_sidechain: True | pred_ca默认: True
+快筛通过: U=-789507.2 kcal/mol，进入双路探索
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.40 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 616 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42799 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1082 (102678 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.42 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5787 / 5913 solvent mols in 616 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44669 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1081 (210280 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.39 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 620 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41648 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.39 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 618 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 51385 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1081 (145185 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1082 (138746 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1044 (101524 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1830 (108662 -> 100000)
+[anchor] m5 基线: 0.069
+[ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 260.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:L>C
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRC (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep000_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 101:D>K;129:L>C
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSKGNGMNAWVAWRNRCKGTDVQAWIRGCRC (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep000_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>L
+  存活突变体: KLFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep000_2_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 45 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 360 条）
+[ep 0] alpha=1.000 buffer=20 | wt=KVFGRCELAAAMKRHGLDNY | 1003s
+[ep 0] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.40 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5788 / 5912 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46075 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1040 (108325 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1079 (105985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1372 (115424 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.37 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5911 solvent mols in 621 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45275 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.37 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5911 solvent mols in 616 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42075 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1076 (204258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1076 (126410 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1040 (103197 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1080 (129674 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.54 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5917 solvent mols in 612 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41361 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1074 (215972 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1074 (119556 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.51 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5794 / 5916 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44463 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.51 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5794 / 5916 solvent mols in 614 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 48654 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1076 (217793 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1085 (102722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1799 (153118 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.51 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5794 / 5916 solvent mols in 626 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 51732 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1082 (163926 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1082 (105906 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1813 (106939 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1813 (221574 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1826 (123542 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1826 (132386 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1065 (131071 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1788 (132530 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1788 (131993 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1788 (114033 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1788 (167204 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 12, first atom 1801 (111700 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1788 (174271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1801 (104473 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1801 (102728 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1076 (144068 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1704 (128731 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1800 (112749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1813 (102740 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1079 (146305 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1805 (133089 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1805 (110741 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1805 (278758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1818 (111913 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1805 (172195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1818 (109921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1818 (106825 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1805 (163274 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.36 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5785 / 5911 solvent mols in 618 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44697 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1081 (150731 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.32 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5788 / 5910 solvent mols in 618 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47246 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.32 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5788 / 5910 solvent mols in 615 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44986 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1077 (184412 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1077 (118278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1360 (134924 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1086 (181085 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1086 (114509 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1369 (132480 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 34 atom(s) hit accel clamp on step 0, first atom 1017 (177883 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 1, first atom 1296 (263203 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 2, first atom 1361 (110497 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 3, first atom 1299 (110216 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1296 (224718 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1296 (250584 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1296 (295701 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1296 (308822 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1296 (190880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1297 (238183 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 12, first atom 1297 (304275 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.50 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5789 / 5916 solvent mols in 611 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43971 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1063 (353290 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.47 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5915 solvent mols in 617 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47420 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.47 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5915 solvent mols in 614 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45612 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1023 (118837 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1063 (101987 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1313 (129231 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1313 (123815 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1313 (119397 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1313 (118558 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1064 (172177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1705 (101669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1248 (118880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1314 (124250 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1020 (129562 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1060 (107510 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1310 (108327 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 44 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.65 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5794 / 5921 solvent mols in 620 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41966 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1023 (147921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1023 (100896 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.63 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5797 / 5920 solvent mols in 611 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43695 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1027 (127255 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1095 (100371 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1021 (144771 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1021 (127639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1089 (104513 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.63 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5797 / 5920 solvent mols in 615 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 49208 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1062 (309894 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1062 (155133 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.61 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5797 / 5919 solvent mols in 614 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42281 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.61 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5797 / 5919 solvent mols in 614 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42501 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1050 (233071 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1063 (143958 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.61 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5797 / 5919 solvent mols in 619 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 49493 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1061 (113396 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1064 (114349 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1062 (163253 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1062 (104587 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1078 (141865 -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.75 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5798 / 5924 solvent mols in 624 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44950 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1021 (108214 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1060 (117238 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 53114 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42507 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1021 (114636 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1777 (164750 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1777 (133329 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1777 (133936 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 49052 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1060 (122765 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1061 (123623 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1064 (126937 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1193 (128330 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1028 (110085 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1058 (143967 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1060 (100009 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 610 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41648 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1195 (148315 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 612 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41796 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1062 (162691 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1065 (163913 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1395 (138022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1395 (326576 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1395 (101756 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1778 (119404 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1058 (160161 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1065 (151215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1395 (151586 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1395 (370007 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1395 (154069 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1791 (101984 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1061 (159723 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1386 (141604 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1386 (335586 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1386 (250825 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1386 (112116 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1061 (159216 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1386 (159719 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1386 (299474 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1386 (267119 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1065 (157751 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1395 (137625 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1395 (357676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1731 (111419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1395 (171840 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1395 (112071 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 9, first atom 1370 (101228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1778 (108080 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1778 (103833 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+[ep 1] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 260.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 97:K>G
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRC (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep001_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 97:K>G;122:A>Q
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVSDGNGMNAWVAWRNRCKGTDVQQWIRGCRC (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep001_1_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 47 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 376 条）
+[ep 2] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 280.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+[ep 3] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 300.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>R;100:S>K
+  存活突变体: RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWIRGCRC (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep003_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>A
+  存活突变体: AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep003_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 100:S>L;101:D>S
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVLSGNGMNAWVAWRNRCKGTDVQAWIRGCRC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep003_2_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 100:S>Q
+  存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVQDGNGMNAWVAWRNRCKGTDVQAWIRGCRC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep003_3_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: RVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 51 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 408 条）
+[ep 4] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 260.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 125:R>C
+  存活突变体: RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep004_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 122:A>Q
+  存活突变体: RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQQWIRGCRC (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep004_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 122:A>Q
+  [warn] 本集重复存活，跳过重复写盘: RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQQWIRGCRC
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: RVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 53 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 424 条）
+[ep 5] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 290.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:R>A
+  存活突变体: AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep005_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:R>P
+  存活突变体: PVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep005_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:R>G
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: AVFGRCELAAAMKRHGLDNY... (n_res=129)
+伪标签回流: 55 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 440 条）
+[ep 6] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>Q
+[ep 7] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 260.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:R>H;27:N>P
+  存活突变体: AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep007_0_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 17:L>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:N>V
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 107:A>Q;109:V>Y;110:A>R
+  存活突变体: AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNQWYRWRNRCKGTDVQAWICGCRC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n45000/pseudo_labels/pseudo_8d8f_ep007_1_20.npz
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: AVFGRCELAAAMKHHGLDNY... (n_res=129)
+伪标签回流: 57 条 -> ../data/data_efficiency/n45000/pseudo.tfrecord（加权后 456 条）
+[ep 8] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 100:K>G;128:R>C
+[ep 9] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>F
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>Y;55:I>N
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 18:D>F;29:V>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 18:D>G;21:R>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>K
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>L;51:T>C
+[ep 10] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>H
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>H;58:I>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>H;45:R>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>H;58:I>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>H;45:R>P;58:I>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>H;45:R>P;58:I>R
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>H;58:I>R
+[ep 10] Head D 置信度 loss: 0.2225
+[ep 10] alpha=0.999 buffer=164 | wt=AVFGRCELAAAMKHHGLDNY | 8968s
+[ep 10] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 614 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42984 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1047 (126480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1777 (100385 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41668 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 624 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42258 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1002 (146261 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1777 (149423 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1777 (119493 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 611 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43796 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1026 (109593 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1024 (112335 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1024 (114594 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1020 (120715 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1022 (123932 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1020 (115615 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1071 (135364 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1024 (114291 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 612 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46354 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1060 (240982 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1060 (125639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1790 (104220 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 610 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41376 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1207 (118875 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1775 (110389 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1775 (101646 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1211 (128835 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1792 (101303 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 13, first atom 1792 (116111 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 47 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 618 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 48818 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1047 (105595 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1060 (124286 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1777 (116448 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1777 (140309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1790 (122226 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 611 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46086 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 49 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1293 (414474 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 44 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 993 (756224 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1338 (135816 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 52 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 995 (175377 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 54 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1293 (202938 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 43 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 615 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45272 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1021 (144092 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 618 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42818 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 50798 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1002 (100672 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 619 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 66923 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 995 (141448 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1338 (159480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1338 (117407 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1196 (113463 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1198 (114620 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1298 (238582 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1199 (110172 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 1015 (106800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1346 (138742 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1808 (103149 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1205 (113847 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 610 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44164 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1055 (144632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1055 (100727 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 615 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44218 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 995 (365633 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 54 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 617 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45515 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1034 (102263 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 615 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43262 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1401 (111152 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1196 (162023 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1774 (190435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1774 (152935 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1774 (192962 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 611 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43580 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1055 (106507 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1060 (155346 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41435 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1022 (102776 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 50 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1022 (108983 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 46 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1022 (124112 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 46 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43105 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1055 (122005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1777 (131458 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1777 (115109 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 611 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42979 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1018 (120105 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1018 (120528 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+[ep 11] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+[ep 12] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>V;11:A>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:A>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:A>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:A>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>V;10:A>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:A>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>V;11:A>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:A>Q
+[ep 13] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>T;2:V>P
+[ep 14] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>Q
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>C
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>W
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>W
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>A
+[ep 15] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+[ep 16] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>L
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 61:R>Y
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 61:R>F;92:V>H
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 93:N>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:N>F;91:S>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:N>Q;90:A>Q;91:S>W
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>Y;89:T>H;90:A>F
+[ep 17] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>D
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>W
+[ep 18] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:K>V
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:K>V;120:V>K
+[ep 19] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>D;2:V>E
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>M
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>S
+[ep 20] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:H>T
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:H>T;24:S>C
+[ep 20] Head D 置信度 loss: 0.2616
+[ep 20] alpha=0.999 buffer=174 | wt=AVFGRCELAAAMKHHGLDNY | 15924s
+[ep 20] checkpoint -> ../data/data_efficiency/n45000/checkpoints/posttrain
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 612 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 47156 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1047 (202416 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 613 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42284 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1057 (144878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1774 (141345 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1774 (153794 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1774 (114636 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1787 (105979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1787 (102323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1787 (128914 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 44 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1069 (142601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1786 (137730 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1786 (168421 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1786 (111426 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1786 (149407 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1786 (156281 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1023 (126827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1779 (138587 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1779 (158637 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1779 (106134 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1779 (142326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1792 (135257 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 48 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 997 (103317 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1785 (139742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1785 (133759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1785 (107368 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1785 (148262 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1798 (105966 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1785 (125609 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 51 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 617 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45240 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1021 (125567 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1777 (104433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 14, first atom 1777 (129899 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5801 / 5923 solvent mols in 617 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44372 ms
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1621 (109017 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1020 (106567 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+His HB: Skipping valence angle. For now, inserting a dummy one with no force.
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1621 (111600 -> 100000)
+Warn: 46 atom(s) hit non-finite accel (NaN/INF) on step 400, first atom 45 (inf -> 100000)
+[ep 21] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>G
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>I
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>N;2:V>P
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:A>T;2:V>F
+[ep 22] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 303.0, 0.0)
+  父引擎就绪（溶剂复用路径，129 aa）
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:A>V
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:A>V;121:Q>C
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:A>V
+=== [n45000] 8d8f RL FAILED (跳过，继续下一个) Sat Aug 15 16:07:02 CST 2026 ===
+[warn] n45000: 2 个蛋白失败
+[45k] 完成 -> coverage: /public/home/redelectricity/spice/model/../data/data_efficiency/n45000/runs/posttrain/coverage.csv
+看存活：grep 存活突变体 slurm_logs/45k_*.out ；伪标签在 /public/home/redelectricity/spice/model/../data/data_efficiency/n45000/pseudo_labels/
diff --git a/fifth_mut/README.md b/fifth_mut/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..bf6f71f5a80cb5713595f5d374f309644c174845
--- /dev/null
+++ b/fifth_mut/README.md
@@ -0,0 +1,44 @@
+# fifth_mut — 7QF3 / lysozyme (6QQE, 8D8F), 5th RL mutation batch
+
+**Generated:** 2026-08-15 (HPC)
+**Parent proteins:** 7QF3 (miniSOG R57Q); 6QQE/8D8F = two structure entries of the same lysozyme sequence (HEWL)
+**Config:** `sac.batch_size=128`, `max_episodes=40`
+
+## Data files
+
+| File | Description |
+| :--- | :--- |
+| `posttrain/coverage.csv` | Path A collapse points (3 segments, each with anchor) |
+| `posttrain/metrics.csv` | RL metrics (3 segments concatenated) |
+| `posttrain/pathb_candidates.csv` | Path B candidates (217 rows, survived / not survived) |
+| `posttrain/pathb_candidates_failures.csv` | Engine-build-failed candidates |
+| `pseudo_<pdb>_epNNN_M_20.npz` | Surviving pseudo-labels (50, all `(116,3)`, finite) |
+| `45k_119181327.err` | Full run log (4 runs, 2 aborts) |
+
+## Batch statistics
+
+| Protein | Pseudo-labels | Survivors/candidates | Q range | Collapse environment |
+| :--- | :--- | :--- | :--- | :--- |
+| 7QF3 | 29 | 39/132 | 0.912–0.943 | pH 2 (acidic) |
+| 6QQE | 13 | 13/34 | 0.819–0.881 | pH 10 + pH 2 |
+| 8D8F | 8 | 16/51 | 0.849–0.877 | pH 2 low-T + pH 10 |
+
+*Note:* 6QQE/8D8F are two structure entries of the same lysozyme sequence (HEWL), counted separately (8D8F = 325 K high-temperature conformer vs 6QQE).
+
+## Consensus mutations (7QF3, ≥50% of survivors)
+
+| Mutation | Fraction | Chemistry | Reading |
+| :--- | :--- | :--- | :--- |
+| **E2→Q** | 82% | acidic → polar | charge removal at pH 2 (acidic-stability strategy) |
+| **K3→T** | 77% | basic → polar | same |
+| **L96→V** | 74% | hydrophobic compaction | internal core stabilization |
+| **Q97→G** | 64% | amide → Gly | backbone flexibility |
+| A51→L / K55→C / R41→A | 51–56% | — | helical region |
+
+## Quality conclusions
+
+1. **7QF3 highest quality:** Q 0.91–0.94, strong consensus, clear physical rationale (charge removal at pH 2 — the mirror of the V102→E charge addition of earlier batches). Written up in paper §3.3.
+2. **6QQE/8D8F (same lysozyme sequence, two conformers):** moderate quality, lower Q (0.82–0.88), no strong consensus — an edge protein that is rescuable but with no unique fix; suitable as cross-conformer / multi-protein evidence.
+3. **E2/K3 are N-terminal tail residues** (the false-positive region flagged in `fourth_mut`) — despite the physical rationale, they should be distinguished from tail effects.
+4. **SAC undertrained:** alpha constant at 1.0 for 7QF3/6QQE; 8D8F stopped after one infinite critic_loss. This batch is exploration + screening output, not a learned policy.
+
diff --git a/fifth_mut/posttrain/coverage.csv b/fifth_mut/posttrain/coverage.csv
new file mode 100644
index 0000000000000000000000000000000000000000..3241330e16f047049504804f900cea2d253cd84e
--- /dev/null
+++ b/fifth_mut/posttrain/coverage.csv
@@ -0,0 +1,72 @@
+ep,ph,temp,kind
+-1,7.0,298.0,anchor
+-1,12.0,303.0,pathA_plus
+-1,2.0,293.0,pathA_minus
+0,2.0,324.7762312889099,env_fail
+1,3.215574860572815,324.64531564712524,env_fail
+2,2.0,328.7647693157196,env_fail
+3,2.0,325.66927540302277,env_fail
+4,2.0,296.1091967821121,env_fail
+5,2.4233436174690723,298.27725037932396,env_fail
+6,2.226164422929287,296.2905640602112,env_fail
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+8,5.770093597471714,318.16685676574707,env_fail
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+10,5.770093597471714,318.16685676574707,env_fail
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+15,5.770093597471714,318.16685676574707,env_fail
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+17,5.770093597471714,318.16685676574707,env_fail
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+20,5.770093597471714,318.16685676574707,env_fail
+21,5.770093597471714,318.16685676574707,env_fail
+-1,7.0,298.0,anchor
+-1,12.0,303.0,pathA_plus
+-1,2.0,293.0,pathA_minus
+0,10.0,283.0,env_fail
+1,2.0,330.0,env_fail
+2,2.0,330.0,env_fail
+3,2.0,330.0,env_fail
+4,2.0,330.0,env_fail
+6,2.0,330.0,env_fail
+7,10.0,303.0,env_fail
+9,8.0,330.0,env_fail
+11,10.0,323.0,env_fail
+12,10.0,323.0,env_fail
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+27,10.0,303.0,env_fail
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+35,10.0,303.0,env_fail
+-1,7.0,298.0,anchor
+-1,12.0,303.0,pathA_plus
+-1,2.0,293.0,pathA_minus
+0,2.0,260.0,env_fail
+1,2.0,260.0,env_fail
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+20,10.0,303.0,env_fail
+21,10.0,303.0,env_fail
+22,10.0,303.0,env_fail
diff --git a/fifth_mut/posttrain/metrics.csv b/fifth_mut/posttrain/metrics.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5c975901a9433eb65c36917a31d7af94486637ea
--- /dev/null
+++ b/fifth_mut/posttrain/metrics.csv
@@ -0,0 +1,84 @@
+ep,t,alpha,buffer,a_survive,a_crashed,n_survivors,conf_loss,critic_loss,actor_loss,alpha_loss
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+21,16752.0,0.9985367491548002,175,1,1,0,nan,nan,nan,nan
diff --git a/fifth_mut/posttrain/pathb_candidates.csv b/fifth_mut/posttrain/pathb_candidates.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e05f084d2575a13d9587546228a150dffaf261cc
--- /dev/null
+++ b/fifth_mut/posttrain/pathb_candidates.csv
@@ -0,0 +1,242 @@
+ep,tag,mutations,mut_seq,strategy,fitness,q,survived,ph,temp
+0,7qf3,2:E>Q;3:K>T,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL,aggressive,18.663,0.933,1,2.0,324.776
+0,7qf3,1:M>P,PEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL,aggressive,18.711,0.936,1,2.0,324.776
+0,7qf3,1:M>W;2:E>Q,WQKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL,aggressive,18.616,0.931,1,2.0,324.776
+0,7qf3,3:K>P;116:L>Y,MEPSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGY,aggressive,18.711,0.936,1,2.0,324.776
+0,7qf3,1:M>G;2:E>F;3:K>D,GFDSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL,aggressive,18.711,0.936,1,2.0,324.776
+0,7qf3,3:K>P,MEPSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL,aggressive,18.473,0.924,1,2.0,324.776
+0,7qf3,1:M>V;2:E>F;3:K>V,VFVSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL,aggressive,18.568,0.928,1,2.0,324.776
+0,7qf3,116:L>V,MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV,aggressive,18.234,0.912,1,2.0,324.776
+1,7qf3,96:L>V;97:Q>G,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.52,0.926,1,3.216,324.645
+1,7qf3,96:L>V,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL,conservative,18.616,0.931,1,3.216,324.645
+1,7qf3,96:L>V,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL,conservative,18.568,0.928,1,3.216,324.645
+1,7qf3,96:L>V,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL,conservative,18.854,0.943,1,3.216,324.645
+1,7qf3,111:N>H,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPHPLLGL,aggressive,18.663,0.933,1,3.216,324.645
+1,7qf3,96:L>V;111:N>H,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPHPLLGL,aggressive,18.425,0.921,1,3.216,324.645
+1,7qf3,96:L>V,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVQYFIGVQLDGEFIPNPLLGL,conservative,18.759,0.938,1,3.216,324.645
+1,7qf3,97:Q>G,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELGYFIGVQLDGEFIPNPLLGL,aggressive,18.282,0.914,1,3.216,324.645
+2,7qf3,41:R>A;51:A>L;55:K>C,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.711,0.936,1,2.0,328.765
+2,7qf3,51:A>L;55:K>C,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.663,0.933,1,2.0,328.765
+2,7qf3,41:R>A;51:A>L;55:K>C,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.425,0.921,1,2.0,328.765
+2,7qf3,41:R>A;51:A>L;55:K>C,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.759,0.938,1,2.0,328.765
+2,7qf3,51:A>L;55:K>C,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.473,0.924,1,2.0,328.765
+2,7qf3,41:R>A,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,conservative,18.425,0.921,1,2.0,328.765
+2,7qf3,51:A>L;55:K>C,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.568,0.928,1,2.0,328.765
+2,7qf3,41:R>A;51:A>L,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.473,0.924,1,2.0,328.765
+4,7qf3,12:L>K,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.52,0.926,1,2.0,296.109
+4,7qf3,1:M>F;3:T>Q;12:L>W,FQQSFVITDPRWPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.568,0.928,1,2.0,296.109
+4,7qf3,1:M>C,CQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.425,0.921,1,2.0,296.109
+4,7qf3,1:M>F,FQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.568,0.928,1,2.0,296.109
+4,7qf3,2:Q>C,MCTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,conservative,18.52,0.926,1,2.0,296.109
+4,7qf3,3:T>W,MQWSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.711,0.936,1,2.0,296.109
+5,7qf3,69:Q>T,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.329,0.916,1,2.423,298.277
+5,7qf3,69:Q>T,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.711,0.936,1,2.423,298.277
+5,7qf3,67:T>P;69:Q>T;76:S>C,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVTLINYTKCGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.568,0.928,1,2.423,298.277
+5,7qf3,67:T>P,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.377,0.919,1,2.423,298.277
+5,7qf3,76:S>C,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVQLINYTKCGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.473,0.924,1,2.423,298.277
+5,7qf3,67:T>P;76:S>C,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVQLINYTKCGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.473,0.924,1,2.423,298.277
+5,7qf3,67:T>P,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREIPVQLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.568,0.928,1,2.423,298.277
+5,7qf3,69:Q>T,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGEVGYFIGVQLDGEFIPNPLLGL,aggressive,18.473,0.924,1,2.423,298.277
+6,7qf3,95:E>A,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,18.759,0.938,1,2.226,296.291
+7,7qf3,62:D>K;69:T>R,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRKQREITVRLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.919,0.919,0,5.77,318.167
+7,7qf3,69:T>R;75:K>M,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVRLINYTMSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.919,0.919,0,5.77,318.167
+7,7qf3,69:T>R,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVRLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.924,0.924,0,5.77,318.167
+7,7qf3,62:D>K;75:K>M,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRKQREITVTLINYTMSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.919,0.919,0,5.77,318.167
+7,7qf3,62:D>K;69:T>R,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRKQREITVRLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.921,0.921,0,5.77,318.167
+7,7qf3,62:D>K;69:T>R,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRKQREITVRLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.909,0.909,0,5.77,318.167
+7,7qf3,62:D>K;69:T>R,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRKQREITVRLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+7,7qf3,75:K>M,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTMSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.924,0.924,0,5.77,318.167
+8,7qf3,1:M>N,NQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.924,0.924,0,5.77,318.167
+8,7qf3,1:M>A;3:T>M,AQMSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+9,7qf3,1:M>Q;3:T>Y,QQYSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.924,0.924,0,5.77,318.167
+9,7qf3,2:Q>V;3:T>H,MVHSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.924,0.924,0,5.77,318.167
+9,7qf3,2:Q>I;3:T>P,MIPSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.916,0.916,0,5.77,318.167
+9,7qf3,1:M>I,IQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.921,0.921,0,5.77,318.167
+9,7qf3,3:T>P,MQPSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.931,0.931,0,5.77,318.167
+9,7qf3,1:M>P;2:Q>T,PTTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.921,0.921,0,5.77,318.167
+9,7qf3,2:Q>Y;3:T>R,MYRSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.936,0.936,0,5.77,318.167
+9,7qf3,1:M>Q;2:Q>D;3:T>V,QDVSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.931,0.931,0,5.77,318.167
+10,7qf3,1:M>S;2:Q>P;3:T>R,SPRSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.938,0.938,0,5.77,318.167
+10,7qf3,1:M>D,DQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.919,0.919,0,5.77,318.167
+10,7qf3,1:M>Y;2:Q>G;3:T>S,YGSSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.921,0.921,0,5.77,318.167
+10,7qf3,1:M>A,AQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+10,7qf3,2:Q>A;3:T>K,MAKSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.926,0.926,0,5.77,318.167
+10,7qf3,1:M>C;2:Q>K;3:T>D,CKDSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.921,0.921,0,5.77,318.167
+10,7qf3,1:M>N;2:Q>M,NMTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.912,0.912,0,5.77,318.167
+10,7qf3,1:M>W;2:Q>D;3:T>S,WDSSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.909,0.909,0,5.77,318.167
+11,7qf3,1:M>S,SQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.924,0.924,0,5.77,318.167
+11,7qf3,2:Q>A,MATSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.921,0.921,0,5.77,318.167
+11,7qf3,1:M>Q;2:Q>A;3:T>D,QADSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+11,7qf3,1:M>Y,YQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.914,0.914,0,5.77,318.167
+11,7qf3,1:M>Y;2:Q>A;3:T>A,YAASFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.919,0.919,0,5.77,318.167
+11,7qf3,1:M>L,LQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.926,0.926,0,5.77,318.167
+11,7qf3,1:M>V,VQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.924,0.924,0,5.77,318.167
+11,7qf3,1:M>R;2:Q>A,RATSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.933,0.933,0,5.77,318.167
+12,7qf3,111:N>Y,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPYPLLGL,conservative,0.931,0.931,0,5.77,318.167
+12,7qf3,111:N>Y,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPYPLLGL,conservative,0.936,0.936,0,5.77,318.167
+12,7qf3,112:P>K,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNKLLGL,aggressive,0.94,0.94,0,5.77,318.167
+12,7qf3,111:N>Y,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPYPLLGL,conservative,0.924,0.924,0,5.77,318.167
+13,7qf3,105:D>P;107:E>L,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLPGLFIPNPLLGL,aggressive,0.916,0.916,0,5.77,318.167
+13,7qf3,105:D>N,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLNGEFIPNPLLGL,conservative,0.916,0.916,0,5.77,318.167
+14,7qf3,107:E>P,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGPFIPNPLLGL,conservative,0.926,0.926,0,5.77,318.167
+14,7qf3,104:L>I;107:E>P;113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQIDGPFIPNPFLGL,aggressive,0.912,0.912,0,5.77,318.167
+14,7qf3,104:L>I;113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQIDGEFIPNPFLGL,aggressive,0.914,0.914,0,5.77,318.167
+14,7qf3,107:E>P,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGPFIPNPLLGL,conservative,0.909,0.909,0,5.77,318.167
+14,7qf3,107:E>P;113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGPFIPNPFLGL,aggressive,0.928,0.928,0,5.77,318.167
+14,7qf3,107:E>P,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGPFIPNPLLGL,conservative,0.938,0.938,0,5.77,318.167
+14,7qf3,113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPFLGL,aggressive,0.926,0.926,0,5.77,318.167
+14,7qf3,104:L>I;107:E>P;113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQIDGPFIPNPFLGL,aggressive,0.919,0.919,0,5.77,318.167
+15,7qf3,1:M>Q,QQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.926,0.926,0,5.77,318.167
+15,7qf3,1:M>R;2:Q>K;3:T>Y,RKYSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.914,0.914,0,5.77,318.167
+15,7qf3,2:Q>C;3:T>S,MCSSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.933,0.933,0,5.77,318.167
+15,7qf3,1:M>R;2:Q>T;3:T>L,RTLSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.916,0.916,0,5.77,318.167
+15,7qf3,1:M>L,LQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.936,0.936,0,5.77,318.167
+15,7qf3,1:M>Q,QQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.931,0.931,0,5.77,318.167
+15,7qf3,1:M>P,PQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.924,0.924,0,5.77,318.167
+15,7qf3,1:M>R;3:T>R,RQRSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+16,7qf3,104:L>W;113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQWDGEFIPNPFLGL,aggressive,0.921,0.921,0,5.77,318.167
+16,7qf3,104:L>W,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQWDGEFIPNPLLGL,aggressive,0.914,0.914,0,5.77,318.167
+16,7qf3,113:L>P,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPPLGL,aggressive,0.938,0.938,0,5.77,318.167
+16,7qf3,113:L>P,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPPLGL,aggressive,0.907,0.907,0,5.77,318.167
+16,7qf3,104:L>W;113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQWDGEFIPNPFLGL,aggressive,0.912,0.912,0,5.77,318.167
+16,7qf3,113:L>F,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPFLGL,aggressive,0.933,0.933,0,5.77,318.167
+17,7qf3,11:R>C;12:K>L;14:D>G,MQTSFVITDPCLPGNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.931,0.931,0,5.77,318.167
+17,7qf3,11:R>C;12:K>L,MQTSFVITDPCLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.933,0.933,0,5.77,318.167
+17,7qf3,12:K>L,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.943,0.943,0,5.77,318.167
+17,7qf3,12:K>L,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.921,0.921,0,5.77,318.167
+17,7qf3,12:K>V,MQTSFVITDPRVPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.938,0.938,0,5.77,318.167
+17,7qf3,12:K>L,MQTSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.928,0.928,0,5.77,318.167
+17,7qf3,12:K>L;14:D>G,MQTSFVITDPRLPGNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.926,0.926,0,5.77,318.167
+17,7qf3,11:R>C,MQTSFVITDPCKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.916,0.916,0,5.77,318.167
+18,7qf3,1:M>T,TQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.924,0.924,0,5.77,318.167
+18,7qf3,2:Q>T,MTTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.926,0.926,0,5.77,318.167
+18,7qf3,1:M>I,IQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+18,7qf3,1:M>E;2:Q>A;3:T>K,EAKSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.926,0.926,0,5.77,318.167
+18,7qf3,1:M>L,LQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.926,0.926,0,5.77,318.167
+18,7qf3,2:Q>F;3:T>Q,MFQSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.933,0.933,0,5.77,318.167
+18,7qf3,2:Q>R;3:T>Q,MRQSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+19,7qf3,113:L>E,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPELGL,aggressive,0.938,0.938,0,5.77,318.167
+20,7qf3,60:I>K,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAKRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.916,0.916,0,5.77,318.167
+20,7qf3,60:I>K;61:R>Y;65:E>W,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAKYDQRWITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.902,0.902,0,5.77,318.167
+20,7qf3,60:I>K,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAKRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.933,0.933,0,5.77,318.167
+20,7qf3,61:R>Y,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIYDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+20,7qf3,60:I>K,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAKRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.931,0.931,0,5.77,318.167
+20,7qf3,60:I>K;61:R>Y,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAKYDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.933,0.933,0,5.77,318.167
+20,7qf3,60:I>K,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAKRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.919,0.919,0,5.77,318.167
+20,7qf3,60:I>K,MQTSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAKRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+21,7qf3,10:P>K,MQTSFVITDKRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.921,0.921,0,5.77,318.167
+21,7qf3,8:T>P;10:P>L;22:D>T,MQTSFVIPDLRKPDNPIIFASTGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.933,0.933,0,5.77,318.167
+21,7qf3,10:P>Y,MQTSFVITDYRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.916,0.916,0,5.77,318.167
+21,7qf3,10:P>L,MQTSFVITDLRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,conservative,0.919,0.919,0,5.77,318.167
+21,7qf3,1:M>P;3:T>A;10:P>N,PQASFVITDNRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.931,0.931,0,5.77,318.167
+21,7qf3,3:T>W,MQWSFVITDPRKPDNPIIFASDGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.928,0.928,0,5.77,318.167
+21,7qf3,8:T>P;10:P>A;22:D>S,MQTSFVIPDARKPDNPIIFASSGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,0.931,0.931,0,5.77,318.167
+0,6qqe,105:M>F;129:L>Q,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGFNAWVAWRNRCKGTDVQAWIRGCRQ,aggressive,17.339,0.867,1,10.0,283.0
+0,6qqe,1:K>T;105:M>F,TVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGFNAWVAWRNRCKGTDVQAWIRGCRL,aggressive,17.056,0.853,1,10.0,283.0
+0,6qqe,1:K>G,GVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL,aggressive,17.621,0.881,1,10.0,283.0
+1,6qqe,101:D>M,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRQ,aggressive,16.573,0.829,1,2.0,330.0
+1,6qqe,2:V>W;40:T>Q;43:T>E,KWFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNQQAENRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGFNAWVAWRNRCKGTDVQAWIRGCRQ,aggressive,17.097,0.855,1,2.0,330.0
+2,6qqe,74:N>M;75:L>D,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRQ,aggressive,16.613,0.831,1,2.0,330.0
+3,6qqe,129:Q>T,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT,aggressive,16.371,0.819,1,2.0,330.0
+4,6qqe,96:K>C,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT,aggressive,16.573,0.829,1,2.0,330.0
+6,6qqe,55:I>L;129:T>G,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGLLQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRG,aggressive,0.853,0.853,0,2.0,330.0
+6,6qqe,128:R>Q,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCQT,aggressive,0.839,0.839,0,2.0,330.0
+7,6qqe,129:T>G,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRG,aggressive,0.845,0.845,0,10.0,303.0
+7,6qqe,129:T>A,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRA,aggressive,0.855,0.855,0,10.0,303.0
+7,6qqe,128:R>C;129:T>C,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,16.774,0.839,1,10.0,303.0
+7,6qqe,128:R>C,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCT,aggressive,16.895,0.845,1,10.0,303.0
+9,6qqe,86:S>T,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSTDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,0.847,0.847,0,8.0,330.0
+9,6qqe,41:Q>N;86:S>P,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTNATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSPDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.827,0.827,0,8.0,330.0
+9,6qqe,86:S>Q,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSQDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,0.837,0.837,0,8.0,330.0
+9,6qqe,84:L>Q,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALQSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,0.835,0.835,0,8.0,330.0
+9,6qqe,84:L>V,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALVSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,0.827,0.827,0,8.0,330.0
+9,6qqe,84:L>A,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,16.532,0.827,1,8.0,330.0
+12,6qqe,1:K>D,DVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,16.653,0.833,1,10.0,323.0
+21,6qqe,1:D>K,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,0.847,0.847,0,10.0,323.0
+21,6qqe,15:H>S,DVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,17.097,0.855,1,10.0,323.0
+26,6qqe,106:N>V,DVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFVAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.841,0.841,0,10.0,303.0
+27,6qqe,1:D>Q,QVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.843,0.843,0,10.0,303.0
+27,6qqe,1:D>C;2:V>I,CIFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.837,0.837,0,10.0,303.0
+27,6qqe,2:V>R,DRFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.827,0.827,0,10.0,303.0
+27,6qqe,1:D>L,LVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,0.839,0.839,0,10.0,303.0
+28,6qqe,1:D>C;2:V>E,CEFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.831,0.831,0,10.0,303.0
+28,6qqe,1:D>C;2:V>I,CIFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.829,0.829,0,10.0,303.0
+28,6qqe,1:D>C,CVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.843,0.843,0,10.0,303.0
+35,6qqe,112:R>S,DVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWSNRCKGTDVQAWIRGCCC,aggressive,0.829,0.829,0,10.0,303.0
+35,6qqe,112:R>G,DVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWGNRCKGTDVQAWIRGCCC,aggressive,0.837,0.837,0,10.0,303.0
+35,6qqe,2:V>M,DMFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,0.817,0.817,0,10.0,303.0
+0,8d8f,129:L>C,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRC,conservative,17.54,0.877,1,2.0,260.0
+0,8d8f,101:D>K;129:L>C,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSKGNGMNAWVAWRNRCKGTDVQAWIRGCRC,aggressive,17.419,0.871,1,2.0,260.0
+0,8d8f,2:V>L,KLFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL,aggressive,17.218,0.861,1,2.0,260.0
+1,8d8f,97:K>G,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRC,conservative,17.218,0.861,1,2.0,260.0
+1,8d8f,97:K>G;122:A>Q,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVSDGNGMNAWVAWRNRCKGTDVQQWIRGCRC,aggressive,17.419,0.871,1,2.0,260.0
+3,8d8f,1:K>R;100:S>K,RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWIRGCRC,aggressive,17.379,0.869,1,2.0,300.0
+3,8d8f,1:K>A,AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRC,aggressive,17.218,0.861,1,2.0,300.0
+3,8d8f,100:S>L;101:D>S,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVLSGNGMNAWVAWRNRCKGTDVQAWIRGCRC,aggressive,17.218,0.861,1,2.0,300.0
+3,8d8f,100:S>Q,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVQDGNGMNAWVAWRNRCKGTDVQAWIRGCRC,aggressive,17.137,0.857,1,2.0,300.0
+4,8d8f,125:R>C,RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,conservative,17.137,0.857,1,2.0,260.0
+4,8d8f,122:A>Q,RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQQWIRGCRC,aggressive,17.46,0.873,1,2.0,260.0
+4,8d8f,122:A>Q,RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQQWIRGCRC,aggressive,16.976,0.849,1,2.0,260.0
+5,8d8f,1:R>A,AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,17.137,0.857,1,2.0,290.0
+5,8d8f,1:R>P,PVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,16.976,0.849,1,2.0,290.0
+5,8d8f,1:R>G,GVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.849,0.849,0,2.0,290.0
+6,8d8f,1:A>T,TVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.883,0.883,0,10.0,303.0
+6,8d8f,128:R>Q,AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCQC,aggressive,0.859,0.859,0,10.0,303.0
+6,8d8f,128:R>Q,AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCQC,aggressive,0.857,0.857,0,10.0,303.0
+7,8d8f,14:R>H;27:N>P,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,17.258,0.863,1,2.0,260.0
+7,8d8f,17:L>Q,AVFGRCELAAAMKRHGQDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.857,0.857,0,2.0,260.0
+7,8d8f,74:N>V,AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRVLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,conservative,0.861,0.861,0,2.0,260.0
+7,8d8f,107:A>Q;109:V>Y;110:A>R,AVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNQWYRWRNRCKGTDVQAWICGCRC,aggressive,17.016,0.851,1,2.0,260.0
+8,8d8f,128:R>Q,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCQC,conservative,0.867,0.867,0,10.0,303.0
+8,8d8f,100:K>G;128:R>C,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVGDGNGMNAWVAWRNRCKGTDVQAWICGCCC,aggressive,0.861,0.861,0,10.0,303.0
+9,8d8f,21:R>F,AVFGRCELAAAMKHHGLDNYFGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.851,0.851,0,10.0,303.0
+9,8d8f,21:R>Y;55:I>N,AVFGRCELAAAMKHHGLDNYYGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGNLQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.873,0.873,0,10.0,303.0
+9,8d8f,18:D>F;29:V>L,AVFGRCELAAAMKHHGLFNYRGYSLGPWLCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.861,0.861,0,10.0,303.0
+9,8d8f,18:D>G;21:R>K,AVFGRCELAAAMKHHGLGNYKGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.871,0.871,0,10.0,303.0
+9,8d8f,21:R>K,AVFGRCELAAAMKHHGLDNYKGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.865,0.865,0,10.0,303.0
+9,8d8f,29:V>L;51:T>C,AVFGRCELAAAMKHHGLDNYRGYSLGPWLCAAKFESNFNTQATNRNTDGSCDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.869,0.869,0,10.0,303.0
+10,8d8f,7:E>H,AVFGRCHLAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.859,0.859,0,10.0,303.0
+10,8d8f,7:E>H;58:I>R,AVFGRCHLAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQRNSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.869,0.869,0,10.0,303.0
+10,8d8f,7:E>H;45:R>P,AVFGRCHLAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNPNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.873,0.873,0,10.0,303.0
+10,8d8f,7:E>H;58:I>R,AVFGRCHLAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQRNSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.863,0.863,0,10.0,303.0
+10,8d8f,7:E>H;45:R>P;58:I>R,AVFGRCHLAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNPNTDGSTDYGILQRNSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.853,0.853,0,10.0,303.0
+10,8d8f,7:E>H;45:R>P;58:I>R,AVFGRCHLAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNPNTDGSTDYGILQRNSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.859,0.859,0,10.0,303.0
+10,8d8f,7:E>H;58:I>R,AVFGRCHLAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQRNSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.855,0.855,0,10.0,303.0
+12,8d8f,9:A>V;11:A>Q,AVFGRCELVAQMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.861,0.861,0,10.0,303.0
+12,8d8f,11:A>Q,AVFGRCELAAQMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.867,0.867,0,10.0,303.0
+12,8d8f,11:A>Q,AVFGRCELAAQMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.887,0.887,0,10.0,303.0
+12,8d8f,10:A>G,AVFGRCELAGAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.877,0.877,0,10.0,303.0
+12,8d8f,9:A>V;10:A>G,AVFGRCELVGAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.877,0.877,0,10.0,303.0
+12,8d8f,10:A>G,AVFGRCELAGAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.881,0.881,0,10.0,303.0
+12,8d8f,9:A>V;11:A>Q,AVFGRCELVAQMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.871,0.871,0,10.0,303.0
+12,8d8f,11:A>Q,AVFGRCELAAQMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.875,0.875,0,10.0,303.0
+13,8d8f,2:V>P,APFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.871,0.871,0,10.0,303.0
+13,8d8f,1:A>T;2:V>P,TPFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.881,0.881,0,10.0,303.0
+14,8d8f,1:A>Q,QVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.877,0.877,0,10.0,303.0
+14,8d8f,2:V>C,ACFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.883,0.883,0,10.0,303.0
+14,8d8f,2:V>W,AWFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.885,0.885,0,10.0,303.0
+14,8d8f,1:A>W,WVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,conservative,0.869,0.869,0,10.0,303.0
+14,8d8f,2:V>A,AAFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.881,0.881,0,10.0,303.0
+16,8d8f,1:A>L,LVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.875,0.875,0,10.0,303.0
+16,8d8f,61:R>Y,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSYWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.865,0.865,0,10.0,303.0
+16,8d8f,61:R>F;92:V>H,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSFWWCNDGRTPGSRNLCNIPCSALLSSDITASHNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.879,0.879,0,10.0,303.0
+16,8d8f,93:N>P,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVPCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.879,0.879,0,10.0,303.0
+16,8d8f,74:N>F;91:S>T,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRFLCNIPCSALLSSDITATVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.873,0.873,0,10.0,303.0
+16,8d8f,74:N>Q;90:A>Q;91:S>W,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRQLCNIPCSALLSSDITQWVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.859,0.859,0,10.0,303.0
+16,8d8f,73:R>Y;89:T>H;90:A>F,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSYNLCNIPCSALLSSDIHFSVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.879,0.879,0,10.0,303.0
+17,8d8f,1:A>D,DVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.865,0.865,0,10.0,303.0
+17,8d8f,1:A>W,WVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.883,0.883,0,10.0,303.0
+18,8d8f,116:K>V,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCVGTDVQAWICGCRC,aggressive,0.861,0.861,0,10.0,303.0
+18,8d8f,116:K>V;120:V>K,AVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCVGTDKQAWICGCRC,aggressive,0.869,0.869,0,10.0,303.0
+19,8d8f,1:A>D;2:V>E,DEFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.893,0.893,0,10.0,303.0
+19,8d8f,2:V>M,AMFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.885,0.885,0,10.0,303.0
+19,8d8f,1:A>S,SVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.877,0.877,0,10.0,303.0
+20,8d8f,14:H>T,AVFGRCELAAAMKTHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.875,0.875,0,10.0,303.0
+20,8d8f,14:H>T;24:S>C,AVFGRCELAAAMKTHGLDNYRGYCLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.871,0.871,0,10.0,303.0
+21,8d8f,1:A>G,GVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.871,0.871,0,10.0,303.0
+21,8d8f,1:A>I,IVFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.863,0.863,0,10.0,303.0
+21,8d8f,1:A>N;2:V>P,NPFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.879,0.879,0,10.0,303.0
+21,8d8f,1:A>T;2:V>F,TFFGRCELAAAMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.869,0.869,0,10.0,303.0
+22,8d8f,11:A>V,AVFGRCELAAVMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,aggressive,0.865,0.865,0,10.0,303.0
+22,8d8f,11:A>V;121:Q>C,AVFGRCELAAVMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVCAWICGCRC,aggressive,0.883,0.883,0,10.0,303.0
+22,8d8f,11:A>V,AVFGRCELAAVMKHHGLDNYRGYSLGPWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKGIVKDGNGMNAWVAWRNRCKGTDVQAWICGCRC,conservative,0.879,0.879,0,10.0,303.0
diff --git a/fifth_mut/posttrain/pathb_candidates_failures.csv b/fifth_mut/posttrain/pathb_candidates_failures.csv
new file mode 100644
index 0000000000000000000000000000000000000000..6dce70d19d3fa72a286f2a8d09036c512ede5bbb
--- /dev/null
+++ b/fifth_mut/posttrain/pathb_candidates_failures.csv
@@ -0,0 +1,17 @@
+ep,tag,mutations,mut_seq,strategy,reason
+21,7qf3,10:P>L;22:D>K,MQTSFVITDLRKPDNPIIFASKGFLELTEYSREEILGRNGAFLQGPETDQLTVQCIQDAIRDQREITVTLINYTKSGKKFWNLLHLQPMRDQKGAVGYFIGVQLDGEFIPNPLLGL,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 46/400 (T=134K, U=1.729e12)"
+2,6qqe,2:V>N,KNFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRQ,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=3.016e11)"
+2,6qqe,1:K>N,NVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRQ,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 40/400 (T=131K, U=2.344e8)"
+4,6qqe,97:K>D,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAKDIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 67/400 (T=152K, U=NaN)"
+4,6qqe,96:K>M;97:K>E,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAMEIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 12/400 (T=109K, U=1.716e8)"
+4,6qqe,96:K>Y,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAYKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=1.005e9)"
+4,6qqe,51:T>G;96:K>F,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSGDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCAFKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 38/400 (T=129K, U=1.001e11)"
+6,6qqe,55:I>W,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGWLQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCRT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 6/400 (T=105K, U=NaN)"
+6,6qqe,128:R>Q;129:T>K,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCQK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=NaN)"
+7,6qqe,128:R>C;129:T>N,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLSSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 8/400 (T=105K, U=1.314e13)"
+9,6qqe,85:S>W,KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALLWSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,"mutant equilibrate failed: system crashed during equilibration at step 42/400 (T=132K, U=NaN)"
+12,6qqe,1:K>R,RVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=237K, U=1.795e9)"
+21,6qqe,1:D>M;14:R>P;15:H>K,MVFGRCELAAAMKPKGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 49/400 (T=137K, U=NaN)"
+21,6qqe,1:D>S,SVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 100/400 (T=175K, U=2.315e11)"
+26,6qqe,106:N>V,DVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFVAWVAWRNRCKGTDVQAWIRGCCC,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=196K, U=NaN)"
+28,6qqe,1:D>C,CVFGRCELAAAMKRSGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRMDCNIPCSALASSDITASVNCACKIVSMGNGFNAWVAWRNRCKGTDVQAWIRGCCC,conservative,"mutant equilibrate failed: system crashed during equilibration at step 8/400 (T=105K, U=1.092e10)"
diff --git a/fifth_mut/pseudo_6qqe_ep000_0_20.npz b/fifth_mut/pseudo_6qqe_ep000_0_20.npz
new file mode 100644
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--- /dev/null
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new file mode 100644
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new file mode 100644
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diff --git a/fifth_mut/pseudo_6qqe_ep001_1_20.npz b/fifth_mut/pseudo_6qqe_ep001_1_20.npz
new file mode 100644
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diff --git a/fifth_mut/pseudo_6qqe_ep002_0_20.npz b/fifth_mut/pseudo_6qqe_ep002_0_20.npz
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diff --git a/fifth_mut/pseudo_6qqe_ep003_0_20.npz b/fifth_mut/pseudo_6qqe_ep003_0_20.npz
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diff --git a/fifth_mut/pseudo_6qqe_ep007_0_20.npz b/fifth_mut/pseudo_6qqe_ep007_0_20.npz
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diff --git a/fifth_mut/pseudo_6qqe_ep009_0_20.npz b/fifth_mut/pseudo_6qqe_ep009_0_20.npz
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diff --git a/fifth_mut/pseudo_6qqe_ep012_0_20.npz b/fifth_mut/pseudo_6qqe_ep012_0_20.npz
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diff --git a/fifth_mut/pseudo_6qqe_ep021_0_20.npz b/fifth_mut/pseudo_6qqe_ep021_0_20.npz
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diff --git a/first_mut/7QF3.cif b/first_mut/7QF3.cif
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+data_7QF3
+# 
+_entry.id   7QF3 
+# 
+_audit_conform.dict_name       mmcif_pdbx.dic 
+_audit_conform.dict_version    5.384 
+_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
+# 
+loop_
+_database_2.database_id 
+_database_2.database_code 
+_database_2.pdbx_database_accession 
+_database_2.pdbx_DOI 
+PDB   7QF3         pdb_00007qf3 10.2210/pdb7qf3/pdb 
+WWPDB D_1292119538 ?            ?                   
+# 
+loop_
+_pdbx_audit_revision_history.ordinal 
+_pdbx_audit_revision_history.data_content_type 
+_pdbx_audit_revision_history.major_revision 
+_pdbx_audit_revision_history.minor_revision 
+_pdbx_audit_revision_history.revision_date 
+1 'Structure model' 1 0 2022-02-16 
+2 'Structure model' 1 1 2022-09-28 
+3 'Structure model' 1 2 2024-01-31 
+# 
+_pdbx_audit_revision_details.ordinal             1 
+_pdbx_audit_revision_details.revision_ordinal    1 
+_pdbx_audit_revision_details.data_content_type   'Structure model' 
+_pdbx_audit_revision_details.provider            repository 
+_pdbx_audit_revision_details.type                'Initial release' 
+_pdbx_audit_revision_details.description         ? 
+_pdbx_audit_revision_details.details             ? 
+# 
+loop_
+_pdbx_audit_revision_group.ordinal 
+_pdbx_audit_revision_group.revision_ordinal 
+_pdbx_audit_revision_group.data_content_type 
+_pdbx_audit_revision_group.group 
+1 2 'Structure model' 'Database references'    
+2 2 'Structure model' 'Derived calculations'   
+3 3 'Structure model' 'Data collection'        
+4 3 'Structure model' 'Refinement description' 
+# 
+loop_
+_pdbx_audit_revision_category.ordinal 
+_pdbx_audit_revision_category.revision_ordinal 
+_pdbx_audit_revision_category.data_content_type 
+_pdbx_audit_revision_category.category 
+1 2 'Structure model' atom_type                     
+2 2 'Structure model' citation                      
+3 2 'Structure model' citation_author               
+4 3 'Structure model' chem_comp_atom                
+5 3 'Structure model' chem_comp_bond                
+6 3 'Structure model' pdbx_initial_refinement_model 
+# 
+loop_
+_pdbx_audit_revision_item.ordinal 
+_pdbx_audit_revision_item.revision_ordinal 
+_pdbx_audit_revision_item.data_content_type 
+_pdbx_audit_revision_item.item 
+1 2 'Structure model' '_atom_type.pdbx_N_electrons'       
+2 2 'Structure model' '_atom_type.pdbx_scat_Z'            
+3 2 'Structure model' '_citation.journal_volume'          
+4 2 'Structure model' '_citation.page_first'              
+5 2 'Structure model' '_citation.page_last'               
+6 2 'Structure model' '_citation_author.identifier_ORCID' 
+# 
+_pdbx_database_status.status_code                     REL 
+_pdbx_database_status.status_code_sf                  REL 
+_pdbx_database_status.status_code_mr                  ? 
+_pdbx_database_status.entry_id                        7QF3 
+_pdbx_database_status.recvd_initial_deposition_date   2021-12-03 
+_pdbx_database_status.SG_entry                        N 
+_pdbx_database_status.deposit_site                    PDBE 
+_pdbx_database_status.process_site                    PDBE 
+_pdbx_database_status.status_code_cs                  ? 
+_pdbx_database_status.status_code_nmr_data            ? 
+_pdbx_database_status.methods_development_category    ? 
+_pdbx_database_status.pdb_format_compatible           N 
+# 
+_pdbx_contact_author.id                 2 
+_pdbx_contact_author.email              antoine.royant@ibs.fr 
+_pdbx_contact_author.name_first         Antoine 
+_pdbx_contact_author.name_last          Royant 
+_pdbx_contact_author.name_mi            ? 
+_pdbx_contact_author.role               'principal investigator/group leader' 
+_pdbx_contact_author.identifier_ORCID   0000-0002-1919-8649 
+# 
+loop_
+_audit_author.name 
+_audit_author.pdbx_ordinal 
+_audit_author.identifier_ORCID 
+'Lafaye, C.'           1 ? 
+'Aumonier, S.'         2 ? 
+'von Stetten, D.'      3 ? 
+'Noirclerc-Savoye, N.' 4 ? 
+'Gotthard, G.'         5 ? 
+'Royant, A.'           6 ? 
+# 
+loop_
+_citation.abstract 
+_citation.abstract_id_CAS 
+_citation.book_id_ISBN 
+_citation.book_publisher 
+_citation.book_publisher_city 
+_citation.book_title 
+_citation.coordinate_linkage 
+_citation.country 
+_citation.database_id_Medline 
+_citation.details 
+_citation.id 
+_citation.journal_abbrev 
+_citation.journal_id_ASTM 
+_citation.journal_id_CSD 
+_citation.journal_id_ISSN 
+_citation.journal_full 
+_citation.journal_issue 
+_citation.journal_volume 
+_citation.language 
+_citation.page_first 
+_citation.page_last 
+_citation.title 
+_citation.year 
+_citation.database_id_CSD 
+_citation.pdbx_database_id_DOI 
+_citation.pdbx_database_id_PubMed 
+_citation.pdbx_database_id_patent 
+_citation.unpublished_flag 
+? ? ? ? ? ? ? ?  ? ? primary 'Photochem Photobiol Sci' ? ? 1474-9092 ? ? 21 ? 1545 1555 
+'Riboflavin-binding proteins for singlet oxygen production.'                                                                 2022 
+? 10.1007/s43630-021-00156-1 35041199 ? ? 
+? ? ? ? ? ? ? UK ? ? 1       'Sci Rep'                 ? ? 2045-2322 ? ? 9  ? 2428 ?    
+'Tailing miniSOG: structural bases of the complex photophysics of a flavin-binding singlet oxygen photosensitizing protein.' 2019 
+? 10.1038/s41598-019-38955-3 ?        ? ? 
+# 
+loop_
+_citation_author.citation_id 
+_citation_author.name 
+_citation_author.ordinal 
+_citation_author.identifier_ORCID 
+primary 'Lafaye, C.'           1  ?                   
+primary 'Aumonier, S.'         2  ?                   
+primary 'Torra, J.'            3  ?                   
+primary 'Signor, L.'           4  ?                   
+primary 'von Stetten, D.'      5  ?                   
+primary 'Noirclerc-Savoye, M.' 6  ?                   
+primary 'Shu, X.'              7  ?                   
+primary 'Ruiz-Gonzalez, R.'    8  ?                   
+primary 'Gotthard, G.'         9  ?                   
+primary 'Royant, A.'           10 ?                   
+primary 'Nonell, S.'           11 ?                   
+1       'Torra, J.'            12 0000-0002-7562-6986 
+1       'Lafaye, C.'           13 0000-0001-9898-2265 
+1       'Signor, L.'           14 0000-0003-3880-2466 
+1       'Aumonier, S.'         15 0000-0002-1568-2150 
+1       'Flors, C.'            16 0000-0001-5688-9150 
+1       'Shu, X.'              17 0000-0001-9248-7095 
+1       'Nonell, S.'           18 0000-0002-8900-5291 
+1       'Gotthard, G.'         19 0000-0003-2830-0286 
+1       'Royant, A.'           20 0000-0002-1919-8649 
+# 
+loop_
+_entity.id 
+_entity.type 
+_entity.src_method 
+_entity.pdbx_description 
+_entity.formula_weight 
+_entity.pdbx_number_of_molecules 
+_entity.pdbx_ec 
+_entity.pdbx_mutation 
+_entity.pdbx_fragment 
+_entity.details 
+1 polymer     man 'miniSOG (R57Q mutant)' 14855.712 1   ? ? ? ? 
+2 non-polymer syn 'FLAVIN MONONUCLEOTIDE' 456.344   1   ? ? ? ? 
+3 non-polymer syn 'MAGNESIUM ION'         24.305    1   ? ? ? ? 
+4 non-polymer syn 'COBALT (II) ION'       58.933    1   ? ? ? ? 
+5 non-polymer syn 'CHLORIDE ION'          35.453    1   ? ? ? ? 
+6 water       nat water                   18.015    100 ? ? ? ? 
+# 
+_entity_poly.entity_id                      1 
+_entity_poly.type                           'polypeptide(L)' 
+_entity_poly.nstd_linkage                   no 
+_entity_poly.nstd_monomer                   no 
+_entity_poly.pdbx_seq_one_letter_code       
+;MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKF
+WNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGLDSTRTGHHHHHH
+;
+_entity_poly.pdbx_seq_one_letter_code_can   
+;MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKF
+WNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGLDSTRTGHHHHHH
+;
+_entity_poly.pdbx_strand_id                 AAA 
+_entity_poly.pdbx_target_identifier         ? 
+# 
+loop_
+_pdbx_entity_nonpoly.entity_id 
+_pdbx_entity_nonpoly.name 
+_pdbx_entity_nonpoly.comp_id 
+2 'FLAVIN MONONUCLEOTIDE' FMN 
+3 'MAGNESIUM ION'         MG  
+4 'COBALT (II) ION'       CO  
+5 'CHLORIDE ION'          CL  
+6 water                   HOH 
+# 
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.num 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.hetero 
+1 1   MET n 
+1 2   GLU n 
+1 3   LYS n 
+1 4   SER n 
+1 5   PHE n 
+1 6   VAL n 
+1 7   ILE n 
+1 8   THR n 
+1 9   ASP n 
+1 10  PRO n 
+1 11  ARG n 
+1 12  LEU n 
+1 13  PRO n 
+1 14  ASP n 
+1 15  ASN n 
+1 16  PRO n 
+1 17  ILE n 
+1 18  ILE n 
+1 19  PHE n 
+1 20  ALA n 
+1 21  SER n 
+1 22  ASP n 
+1 23  GLY n 
+1 24  PHE n 
+1 25  LEU n 
+1 26  GLU n 
+1 27  LEU n 
+1 28  THR n 
+1 29  GLU n 
+1 30  TYR n 
+1 31  SER n 
+1 32  ARG n 
+1 33  GLU n 
+1 34  GLU n 
+1 35  ILE n 
+1 36  LEU n 
+1 37  GLY n 
+1 38  ARG n 
+1 39  ASN n 
+1 40  GLY n 
+1 41  ARG n 
+1 42  PHE n 
+1 43  LEU n 
+1 44  GLN n 
+1 45  GLY n 
+1 46  PRO n 
+1 47  GLU n 
+1 48  THR n 
+1 49  ASP n 
+1 50  GLN n 
+1 51  ALA n 
+1 52  THR n 
+1 53  VAL n 
+1 54  GLN n 
+1 55  LYS n 
+1 56  ILE n 
+1 57  GLN n 
+1 58  ASP n 
+1 59  ALA n 
+1 60  ILE n 
+1 61  ARG n 
+1 62  ASP n 
+1 63  GLN n 
+1 64  ARG n 
+1 65  GLU n 
+1 66  ILE n 
+1 67  THR n 
+1 68  VAL n 
+1 69  GLN n 
+1 70  LEU n 
+1 71  ILE n 
+1 72  ASN n 
+1 73  TYR n 
+1 74  THR n 
+1 75  LYS n 
+1 76  SER n 
+1 77  GLY n 
+1 78  LYS n 
+1 79  LYS n 
+1 80  PHE n 
+1 81  TRP n 
+1 82  ASN n 
+1 83  LEU n 
+1 84  LEU n 
+1 85  HIS n 
+1 86  LEU n 
+1 87  GLN n 
+1 88  PRO n 
+1 89  MET n 
+1 90  ARG n 
+1 91  ASP n 
+1 92  GLN n 
+1 93  LYS n 
+1 94  GLY n 
+1 95  GLU n 
+1 96  LEU n 
+1 97  GLN n 
+1 98  TYR n 
+1 99  PHE n 
+1 100 ILE n 
+1 101 GLY n 
+1 102 VAL n 
+1 103 GLN n 
+1 104 LEU n 
+1 105 ASP n 
+1 106 GLY n 
+1 107 GLU n 
+1 108 PHE n 
+1 109 ILE n 
+1 110 PRO n 
+1 111 ASN n 
+1 112 PRO n 
+1 113 LEU n 
+1 114 LEU n 
+1 115 GLY n 
+1 116 LEU n 
+1 117 ASP n 
+1 118 SER n 
+1 119 THR n 
+1 120 ARG n 
+1 121 THR n 
+1 122 GLY n 
+1 123 HIS n 
+1 124 HIS n 
+1 125 HIS n 
+1 126 HIS n 
+1 127 HIS n 
+1 128 HIS n 
+# 
+_entity_src_gen.entity_id                          1 
+_entity_src_gen.pdbx_src_id                        1 
+_entity_src_gen.pdbx_alt_source_flag               sample 
+_entity_src_gen.pdbx_seq_type                      'Biological sequence' 
+_entity_src_gen.pdbx_beg_seq_num                   1 
+_entity_src_gen.pdbx_end_seq_num                   128 
+_entity_src_gen.gene_src_common_name               ? 
+_entity_src_gen.gene_src_genus                     ? 
+_entity_src_gen.pdbx_gene_src_gene                 ? 
+_entity_src_gen.gene_src_species                   ? 
+_entity_src_gen.gene_src_strain                    ? 
+_entity_src_gen.gene_src_tissue                    ? 
+_entity_src_gen.gene_src_tissue_fraction           ? 
+_entity_src_gen.gene_src_details                   ? 
+_entity_src_gen.pdbx_gene_src_fragment             ? 
+_entity_src_gen.pdbx_gene_src_scientific_name      'Arabidopsis thaliana' 
+_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     3702 
+_entity_src_gen.pdbx_gene_src_variant              ? 
+_entity_src_gen.pdbx_gene_src_cell_line            ? 
+_entity_src_gen.pdbx_gene_src_atcc                 ? 
+_entity_src_gen.pdbx_gene_src_organ                ? 
+_entity_src_gen.pdbx_gene_src_organelle            ? 
+_entity_src_gen.pdbx_gene_src_cell                 ? 
+_entity_src_gen.pdbx_gene_src_cellular_location    ? 
+_entity_src_gen.host_org_common_name               ? 
+_entity_src_gen.pdbx_host_org_scientific_name      
+;Escherichia coli 'BL21-Gold(DE3)pLysS AG'
+;
+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     866768 
+_entity_src_gen.host_org_genus                     ? 
+_entity_src_gen.pdbx_host_org_gene                 ? 
+_entity_src_gen.pdbx_host_org_organ                ? 
+_entity_src_gen.host_org_species                   ? 
+_entity_src_gen.pdbx_host_org_tissue               ? 
+_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
+_entity_src_gen.pdbx_host_org_strain               ? 
+_entity_src_gen.pdbx_host_org_variant              ? 
+_entity_src_gen.pdbx_host_org_cell_line            ? 
+_entity_src_gen.pdbx_host_org_atcc                 ? 
+_entity_src_gen.pdbx_host_org_culture_collection   ? 
+_entity_src_gen.pdbx_host_org_cell                 ? 
+_entity_src_gen.pdbx_host_org_organelle            ? 
+_entity_src_gen.pdbx_host_org_cellular_location    ? 
+_entity_src_gen.pdbx_host_org_vector_type          ? 
+_entity_src_gen.pdbx_host_org_vector               ? 
+_entity_src_gen.host_org_details                   ? 
+_entity_src_gen.expression_system_id               ? 
+_entity_src_gen.plasmid_name                       ? 
+_entity_src_gen.plasmid_details                    ? 
+_entity_src_gen.pdbx_description                   ? 
+# 
+loop_
+_chem_comp.id 
+_chem_comp.type 
+_chem_comp.mon_nstd_flag 
+_chem_comp.name 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula 
+_chem_comp.formula_weight 
+ALA 'L-peptide linking' y ALANINE                 ?                          'C3 H7 N O2'      89.093  
+ARG 'L-peptide linking' y ARGININE                ?                          'C6 H15 N4 O2 1'  175.209 
+ASN 'L-peptide linking' y ASPARAGINE              ?                          'C4 H8 N2 O3'     132.118 
+ASP 'L-peptide linking' y 'ASPARTIC ACID'         ?                          'C4 H7 N O4'      133.103 
+CL  non-polymer         . 'CHLORIDE ION'          ?                          'Cl -1'           35.453  
+CO  non-polymer         . 'COBALT (II) ION'       ?                          'Co 2'            58.933  
+FMN non-polymer         . 'FLAVIN MONONUCLEOTIDE' 'RIBOFLAVIN MONOPHOSPHATE' 'C17 H21 N4 O9 P' 456.344 
+GLN 'L-peptide linking' y GLUTAMINE               ?                          'C5 H10 N2 O3'    146.144 
+GLU 'L-peptide linking' y 'GLUTAMIC ACID'         ?                          'C5 H9 N O4'      147.129 
+GLY 'peptide linking'   y GLYCINE                 ?                          'C2 H5 N O2'      75.067  
+HIS 'L-peptide linking' y HISTIDINE               ?                          'C6 H10 N3 O2 1'  156.162 
+HOH non-polymer         . WATER                   ?                          'H2 O'            18.015  
+ILE 'L-peptide linking' y ISOLEUCINE              ?                          'C6 H13 N O2'     131.173 
+LEU 'L-peptide linking' y LEUCINE                 ?                          'C6 H13 N O2'     131.173 
+LYS 'L-peptide linking' y LYSINE                  ?                          'C6 H15 N2 O2 1'  147.195 
+MET 'L-peptide linking' y METHIONINE              ?                          'C5 H11 N O2 S'   149.211 
+MG  non-polymer         . 'MAGNESIUM ION'         ?                          'Mg 2'            24.305  
+PHE 'L-peptide linking' y PHENYLALANINE           ?                          'C9 H11 N O2'     165.189 
+PRO 'L-peptide linking' y PROLINE                 ?                          'C5 H9 N O2'      115.130 
+SER 'L-peptide linking' y SERINE                  ?                          'C3 H7 N O3'      105.093 
+THR 'L-peptide linking' y THREONINE               ?                          'C4 H9 N O3'      119.119 
+TRP 'L-peptide linking' y TRYPTOPHAN              ?                          'C11 H12 N2 O2'   204.225 
+TYR 'L-peptide linking' y TYROSINE                ?                          'C9 H11 N O3'     181.189 
+VAL 'L-peptide linking' y VALINE                  ?                          'C5 H11 N O2'     117.146 
+# 
+loop_
+_pdbx_poly_seq_scheme.asym_id 
+_pdbx_poly_seq_scheme.entity_id 
+_pdbx_poly_seq_scheme.seq_id 
+_pdbx_poly_seq_scheme.mon_id 
+_pdbx_poly_seq_scheme.ndb_seq_num 
+_pdbx_poly_seq_scheme.pdb_seq_num 
+_pdbx_poly_seq_scheme.auth_seq_num 
+_pdbx_poly_seq_scheme.pdb_mon_id 
+_pdbx_poly_seq_scheme.auth_mon_id 
+_pdbx_poly_seq_scheme.pdb_strand_id 
+_pdbx_poly_seq_scheme.pdb_ins_code 
+_pdbx_poly_seq_scheme.hetero 
+A 1 1   MET 1   1   1   MET MET AAA . n 
+A 1 2   GLU 2   2   2   GLU GLU AAA . n 
+A 1 3   LYS 3   3   3   LYS LYS AAA . n 
+A 1 4   SER 4   4   4   SER SER AAA . n 
+A 1 5   PHE 5   5   5   PHE PHE AAA . n 
+A 1 6   VAL 6   6   6   VAL VAL AAA . n 
+A 1 7   ILE 7   7   7   ILE ILE AAA . n 
+A 1 8   THR 8   8   8   THR THR AAA . n 
+A 1 9   ASP 9   9   9   ASP ASP AAA . n 
+A 1 10  PRO 10  10  10  PRO PRO AAA . n 
+A 1 11  ARG 11  11  11  ARG ARG AAA . n 
+A 1 12  LEU 12  12  12  LEU LEU AAA . n 
+A 1 13  PRO 13  13  13  PRO PRO AAA . n 
+A 1 14  ASP 14  14  14  ASP ASP AAA . n 
+A 1 15  ASN 15  15  15  ASN ASN AAA . n 
+A 1 16  PRO 16  16  16  PRO PRO AAA . n 
+A 1 17  ILE 17  17  17  ILE ILE AAA . n 
+A 1 18  ILE 18  18  18  ILE ILE AAA . n 
+A 1 19  PHE 19  19  19  PHE PHE AAA . n 
+A 1 20  ALA 20  20  20  ALA ALA AAA . n 
+A 1 21  SER 21  21  21  SER SER AAA . n 
+A 1 22  ASP 22  22  22  ASP ASP AAA . n 
+A 1 23  GLY 23  23  23  GLY GLY AAA . n 
+A 1 24  PHE 24  24  24  PHE PHE AAA . n 
+A 1 25  LEU 25  25  25  LEU LEU AAA . n 
+A 1 26  GLU 26  26  26  GLU GLU AAA . n 
+A 1 27  LEU 27  27  27  LEU LEU AAA . n 
+A 1 28  THR 28  28  28  THR THR AAA . n 
+A 1 29  GLU 29  29  29  GLU GLU AAA . n 
+A 1 30  TYR 30  30  30  TYR TYR AAA . n 
+A 1 31  SER 31  31  31  SER SER AAA . n 
+A 1 32  ARG 32  32  32  ARG ARG AAA . n 
+A 1 33  GLU 33  33  33  GLU GLU AAA . n 
+A 1 34  GLU 34  34  34  GLU GLU AAA . n 
+A 1 35  ILE 35  35  35  ILE ILE AAA . n 
+A 1 36  LEU 36  36  36  LEU LEU AAA . n 
+A 1 37  GLY 37  37  37  GLY GLY AAA . n 
+A 1 38  ARG 38  38  38  ARG ARG AAA . n 
+A 1 39  ASN 39  39  39  ASN ASN AAA . n 
+A 1 40  GLY 40  40  40  GLY GLY AAA . n 
+A 1 41  ARG 41  41  41  ARG ARG AAA . n 
+A 1 42  PHE 42  42  42  PHE PHE AAA . n 
+A 1 43  LEU 43  43  43  LEU LEU AAA . n 
+A 1 44  GLN 44  44  44  GLN GLN AAA . n 
+A 1 45  GLY 45  45  45  GLY GLY AAA . n 
+A 1 46  PRO 46  46  46  PRO PRO AAA . n 
+A 1 47  GLU 47  47  47  GLU GLU AAA . n 
+A 1 48  THR 48  48  48  THR THR AAA . n 
+A 1 49  ASP 49  49  49  ASP ASP AAA . n 
+A 1 50  GLN 50  50  50  GLN GLN AAA . n 
+A 1 51  ALA 51  51  51  ALA ALA AAA . n 
+A 1 52  THR 52  52  52  THR THR AAA . n 
+A 1 53  VAL 53  53  53  VAL VAL AAA . n 
+A 1 54  GLN 54  54  54  GLN GLN AAA . n 
+A 1 55  LYS 55  55  55  LYS LYS AAA . n 
+A 1 56  ILE 56  56  56  ILE ILE AAA . n 
+A 1 57  GLN 57  57  57  GLN GLN AAA . n 
+A 1 58  ASP 58  58  58  ASP ASP AAA . n 
+A 1 59  ALA 59  59  59  ALA ALA AAA . n 
+A 1 60  ILE 60  60  60  ILE ILE AAA . n 
+A 1 61  ARG 61  61  61  ARG ARG AAA . n 
+A 1 62  ASP 62  62  62  ASP ASP AAA . n 
+A 1 63  GLN 63  63  63  GLN GLN AAA . n 
+A 1 64  ARG 64  64  64  ARG ARG AAA . n 
+A 1 65  GLU 65  65  65  GLU GLU AAA . n 
+A 1 66  ILE 66  66  66  ILE ILE AAA . n 
+A 1 67  THR 67  67  67  THR THR AAA . n 
+A 1 68  VAL 68  68  68  VAL VAL AAA . n 
+A 1 69  GLN 69  69  69  GLN GLN AAA . n 
+A 1 70  LEU 70  70  70  LEU LEU AAA . n 
+A 1 71  ILE 71  71  71  ILE ILE AAA . n 
+A 1 72  ASN 72  72  72  ASN ASN AAA . n 
+A 1 73  TYR 73  73  73  TYR TYR AAA . n 
+A 1 74  THR 74  74  74  THR THR AAA . n 
+A 1 75  LYS 75  75  75  LYS LYS AAA . n 
+A 1 76  SER 76  76  76  SER SER AAA . n 
+A 1 77  GLY 77  77  77  GLY GLY AAA . n 
+A 1 78  LYS 78  78  78  LYS LYS AAA . n 
+A 1 79  LYS 79  79  79  LYS LYS AAA . n 
+A 1 80  PHE 80  80  80  PHE PHE AAA . n 
+A 1 81  TRP 81  81  81  TRP TRP AAA . n 
+A 1 82  ASN 82  82  82  ASN ASN AAA . n 
+A 1 83  LEU 83  83  83  LEU LEU AAA . n 
+A 1 84  LEU 84  84  84  LEU LEU AAA . n 
+A 1 85  HIS 85  85  85  HIS HIS AAA . n 
+A 1 86  LEU 86  86  86  LEU LEU AAA . n 
+A 1 87  GLN 87  87  87  GLN GLN AAA . n 
+A 1 88  PRO 88  88  88  PRO PRO AAA . n 
+A 1 89  MET 89  89  89  MET MET AAA . n 
+A 1 90  ARG 90  90  90  ARG ARG AAA . n 
+A 1 91  ASP 91  91  91  ASP ASP AAA . n 
+A 1 92  GLN 92  92  92  GLN GLN AAA . n 
+A 1 93  LYS 93  93  93  LYS LYS AAA . n 
+A 1 94  GLY 94  94  94  GLY GLY AAA . n 
+A 1 95  GLU 95  95  95  GLU GLU AAA . n 
+A 1 96  LEU 96  96  96  LEU LEU AAA . n 
+A 1 97  GLN 97  97  97  GLN GLN AAA . n 
+A 1 98  TYR 98  98  98  TYR TYR AAA . n 
+A 1 99  PHE 99  99  99  PHE PHE AAA . n 
+A 1 100 ILE 100 100 100 ILE ILE AAA . n 
+A 1 101 GLY 101 101 101 GLY GLY AAA . n 
+A 1 102 VAL 102 102 102 VAL VAL AAA . n 
+A 1 103 GLN 103 103 103 GLN GLN AAA . n 
+A 1 104 LEU 104 104 104 LEU LEU AAA . n 
+A 1 105 ASP 105 105 105 ASP ASP AAA . n 
+A 1 106 GLY 106 106 106 GLY GLY AAA . n 
+A 1 107 GLU 107 107 107 GLU GLU AAA . n 
+A 1 108 PHE 108 108 108 PHE PHE AAA . n 
+A 1 109 ILE 109 109 109 ILE ILE AAA . n 
+A 1 110 PRO 110 110 110 PRO PRO AAA . n 
+A 1 111 ASN 111 111 111 ASN ASN AAA . n 
+A 1 112 PRO 112 112 112 PRO PRO AAA . n 
+A 1 113 LEU 113 113 113 LEU LEU AAA . n 
+A 1 114 LEU 114 114 114 LEU LEU AAA . n 
+A 1 115 GLY 115 115 115 GLY GLY AAA . n 
+A 1 116 LEU 116 116 116 LEU LEU AAA . n 
+A 1 117 ASP 117 117 ?   ?   ?   AAA . n 
+A 1 118 SER 118 118 ?   ?   ?   AAA . n 
+A 1 119 THR 119 119 ?   ?   ?   AAA . n 
+A 1 120 ARG 120 120 ?   ?   ?   AAA . n 
+A 1 121 THR 121 121 ?   ?   ?   AAA . n 
+A 1 122 GLY 122 122 ?   ?   ?   AAA . n 
+A 1 123 HIS 123 123 ?   ?   ?   AAA . n 
+A 1 124 HIS 124 124 ?   ?   ?   AAA . n 
+A 1 125 HIS 125 125 ?   ?   ?   AAA . n 
+A 1 126 HIS 126 126 ?   ?   ?   AAA . n 
+A 1 127 HIS 127 127 ?   ?   ?   AAA . n 
+A 1 128 HIS 128 128 ?   ?   ?   AAA . n 
+# 
+loop_
+_pdbx_nonpoly_scheme.asym_id 
+_pdbx_nonpoly_scheme.entity_id 
+_pdbx_nonpoly_scheme.mon_id 
+_pdbx_nonpoly_scheme.ndb_seq_num 
+_pdbx_nonpoly_scheme.pdb_seq_num 
+_pdbx_nonpoly_scheme.auth_seq_num 
+_pdbx_nonpoly_scheme.pdb_mon_id 
+_pdbx_nonpoly_scheme.auth_mon_id 
+_pdbx_nonpoly_scheme.pdb_strand_id 
+_pdbx_nonpoly_scheme.pdb_ins_code 
+B 2 FMN 1   201 2   FMN FMN AAA . 
+C 3 MG  1   202 1   MG  MG  AAA . 
+D 4 CO  1   203 1   CO  CO  AAA . 
+E 5 CL  1   204 1   CL  CL  AAA . 
+F 6 HOH 1   301 36  HOH HOH AAA . 
+F 6 HOH 2   302 105 HOH HOH AAA . 
+F 6 HOH 3   303 83  HOH HOH AAA . 
+F 6 HOH 4   304 15  HOH HOH AAA . 
+F 6 HOH 5   305 20  HOH HOH AAA . 
+F 6 HOH 6   306 52  HOH HOH AAA . 
+F 6 HOH 7   307 17  HOH HOH AAA . 
+F 6 HOH 8   308 7   HOH HOH AAA . 
+F 6 HOH 9   309 71  HOH HOH AAA . 
+F 6 HOH 10  310 49  HOH HOH AAA . 
+F 6 HOH 11  311 97  HOH HOH AAA . 
+F 6 HOH 12  312 103 HOH HOH AAA . 
+F 6 HOH 13  313 80  HOH HOH AAA . 
+F 6 HOH 14  314 75  HOH HOH AAA . 
+F 6 HOH 15  315 35  HOH HOH AAA . 
+F 6 HOH 16  316 53  HOH HOH AAA . 
+F 6 HOH 17  317 68  HOH HOH AAA . 
+F 6 HOH 18  318 60  HOH HOH AAA . 
+F 6 HOH 19  319 10  HOH HOH AAA . 
+F 6 HOH 20  320 100 HOH HOH AAA . 
+F 6 HOH 21  321 58  HOH HOH AAA . 
+F 6 HOH 22  322 47  HOH HOH AAA . 
+F 6 HOH 23  323 33  HOH HOH AAA . 
+F 6 HOH 24  324 25  HOH HOH AAA . 
+F 6 HOH 25  325 9   HOH HOH AAA . 
+F 6 HOH 26  326 77  HOH HOH AAA . 
+F 6 HOH 27  327 56  HOH HOH AAA . 
+F 6 HOH 28  328 21  HOH HOH AAA . 
+F 6 HOH 29  329 99  HOH HOH AAA . 
+F 6 HOH 30  330 86  HOH HOH AAA . 
+F 6 HOH 31  331 72  HOH HOH AAA . 
+F 6 HOH 32  332 54  HOH HOH AAA . 
+F 6 HOH 33  333 45  HOH HOH AAA . 
+F 6 HOH 34  334 50  HOH HOH AAA . 
+F 6 HOH 35  335 51  HOH HOH AAA . 
+F 6 HOH 36  336 18  HOH HOH AAA . 
+F 6 HOH 37  337 12  HOH HOH AAA . 
+F 6 HOH 38  338 46  HOH HOH AAA . 
+F 6 HOH 39  339 1   HOH HOH AAA . 
+F 6 HOH 40  340 69  HOH HOH AAA . 
+F 6 HOH 41  341 11  HOH HOH AAA . 
+F 6 HOH 42  342 59  HOH HOH AAA . 
+F 6 HOH 43  343 14  HOH HOH AAA . 
+F 6 HOH 44  344 102 HOH HOH AAA . 
+F 6 HOH 45  345 38  HOH HOH AAA . 
+F 6 HOH 46  346 6   HOH HOH AAA . 
+F 6 HOH 47  347 43  HOH HOH AAA . 
+F 6 HOH 48  348 98  HOH HOH AAA . 
+F 6 HOH 49  349 26  HOH HOH AAA . 
+F 6 HOH 50  350 73  HOH HOH AAA . 
+F 6 HOH 51  351 42  HOH HOH AAA . 
+F 6 HOH 52  352 31  HOH HOH AAA . 
+F 6 HOH 53  353 57  HOH HOH AAA . 
+F 6 HOH 54  354 2   HOH HOH AAA . 
+F 6 HOH 55  355 70  HOH HOH AAA . 
+F 6 HOH 56  356 39  HOH HOH AAA . 
+F 6 HOH 57  357 41  HOH HOH AAA . 
+F 6 HOH 58  358 23  HOH HOH AAA . 
+F 6 HOH 59  359 29  HOH HOH AAA . 
+F 6 HOH 60  360 5   HOH HOH AAA . 
+F 6 HOH 61  361 16  HOH HOH AAA . 
+F 6 HOH 62  362 22  HOH HOH AAA . 
+F 6 HOH 63  363 64  HOH HOH AAA . 
+F 6 HOH 64  364 37  HOH HOH AAA . 
+F 6 HOH 65  365 24  HOH HOH AAA . 
+F 6 HOH 66  366 19  HOH HOH AAA . 
+F 6 HOH 67  367 3   HOH HOH AAA . 
+F 6 HOH 68  368 27  HOH HOH AAA . 
+F 6 HOH 69  369 4   HOH HOH AAA . 
+F 6 HOH 70  370 101 HOH HOH AAA . 
+F 6 HOH 71  371 44  HOH HOH AAA . 
+F 6 HOH 72  372 61  HOH HOH AAA . 
+F 6 HOH 73  373 28  HOH HOH AAA . 
+F 6 HOH 74  374 30  HOH HOH AAA . 
+F 6 HOH 75  375 65  HOH HOH AAA . 
+F 6 HOH 76  376 104 HOH HOH AAA . 
+F 6 HOH 77  377 66  HOH HOH AAA . 
+F 6 HOH 78  378 32  HOH HOH AAA . 
+F 6 HOH 79  379 67  HOH HOH AAA . 
+F 6 HOH 80  380 13  HOH HOH AAA . 
+F 6 HOH 81  381 85  HOH HOH AAA . 
+F 6 HOH 82  382 88  HOH HOH AAA . 
+F 6 HOH 83  383 62  HOH HOH AAA . 
+F 6 HOH 84  384 63  HOH HOH AAA . 
+F 6 HOH 85  385 34  HOH HOH AAA . 
+F 6 HOH 86  386 87  HOH HOH AAA . 
+F 6 HOH 87  387 94  HOH HOH AAA . 
+F 6 HOH 88  388 82  HOH HOH AAA . 
+F 6 HOH 89  389 8   HOH HOH AAA . 
+F 6 HOH 90  390 96  HOH HOH AAA . 
+F 6 HOH 91  391 55  HOH HOH AAA . 
+F 6 HOH 92  392 92  HOH HOH AAA . 
+F 6 HOH 93  393 48  HOH HOH AAA . 
+F 6 HOH 94  394 95  HOH HOH AAA . 
+F 6 HOH 95  395 84  HOH HOH AAA . 
+F 6 HOH 96  396 91  HOH HOH AAA . 
+F 6 HOH 97  397 90  HOH HOH AAA . 
+F 6 HOH 98  398 76  HOH HOH AAA . 
+F 6 HOH 99  399 74  HOH HOH AAA . 
+F 6 HOH 100 400 89  HOH HOH AAA . 
+# 
+loop_
+_pdbx_unobs_or_zero_occ_atoms.id 
+_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
+_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
+_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
+_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
+_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
+_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
+_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
+_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
+_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
+_pdbx_unobs_or_zero_occ_atoms.label_asym_id 
+_pdbx_unobs_or_zero_occ_atoms.label_comp_id 
+_pdbx_unobs_or_zero_occ_atoms.label_seq_id 
+_pdbx_unobs_or_zero_occ_atoms.label_atom_id 
+1 1 Y 1 AAA GLN 92 ? CG  ? A GLN 92 CG  
+2 1 Y 1 AAA GLN 92 ? CD  ? A GLN 92 CD  
+3 1 Y 1 AAA GLN 92 ? OE1 ? A GLN 92 OE1 
+4 1 Y 1 AAA GLN 92 ? NE2 ? A GLN 92 NE2 
+# 
+loop_
+_software.citation_id 
+_software.classification 
+_software.compiler_name 
+_software.compiler_version 
+_software.contact_author 
+_software.contact_author_email 
+_software.date 
+_software.description 
+_software.dependencies 
+_software.hardware 
+_software.language 
+_software.location 
+_software.mods 
+_software.name 
+_software.os 
+_software.os_version 
+_software.type 
+_software.version 
+_software.pdbx_ordinal 
+? refinement       ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0267 1 
+? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .        2 
+? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? .        3 
+? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? .        4 
+# 
+_cell.angle_alpha                  90.000 
+_cell.angle_alpha_esd              ? 
+_cell.angle_beta                   90.000 
+_cell.angle_beta_esd               ? 
+_cell.angle_gamma                  90.000 
+_cell.angle_gamma_esd              ? 
+_cell.entry_id                     7QF3 
+_cell.details                      ? 
+_cell.formula_units_Z              ? 
+_cell.length_a                     39.951 
+_cell.length_a_esd                 ? 
+_cell.length_b                     39.951 
+_cell.length_b_esd                 ? 
+_cell.length_c                     133.581 
+_cell.length_c_esd                 ? 
+_cell.volume                       ? 
+_cell.volume_esd                   ? 
+_cell.Z_PDB                        8 
+_cell.reciprocal_angle_alpha       ? 
+_cell.reciprocal_angle_beta        ? 
+_cell.reciprocal_angle_gamma       ? 
+_cell.reciprocal_angle_alpha_esd   ? 
+_cell.reciprocal_angle_beta_esd    ? 
+_cell.reciprocal_angle_gamma_esd   ? 
+_cell.reciprocal_length_a          ? 
+_cell.reciprocal_length_b          ? 
+_cell.reciprocal_length_c          ? 
+_cell.reciprocal_length_a_esd      ? 
+_cell.reciprocal_length_b_esd      ? 
+_cell.reciprocal_length_c_esd      ? 
+_cell.pdbx_unique_axis             ? 
+# 
+_symmetry.entry_id                         7QF3 
+_symmetry.cell_setting                     ? 
+_symmetry.Int_Tables_number                96 
+_symmetry.space_group_name_Hall            ? 
+_symmetry.space_group_name_H-M             'P 43 21 2' 
+_symmetry.pdbx_full_space_group_name_H-M   ? 
+# 
+_exptl.absorpt_coefficient_mu     ? 
+_exptl.absorpt_correction_T_max   ? 
+_exptl.absorpt_correction_T_min   ? 
+_exptl.absorpt_correction_type    ? 
+_exptl.absorpt_process_details    ? 
+_exptl.entry_id                   7QF3 
+_exptl.crystals_number            1 
+_exptl.details                    ? 
+_exptl.method                     'X-RAY DIFFRACTION' 
+_exptl.method_details             ? 
+# 
+_exptl_crystal.colour                      ? 
+_exptl_crystal.density_diffrn              ? 
+_exptl_crystal.density_Matthews            2.04 
+_exptl_crystal.density_method              ? 
+_exptl_crystal.density_percent_sol         39.8 
+_exptl_crystal.description                 ? 
+_exptl_crystal.F_000                       ? 
+_exptl_crystal.id                          1 
+_exptl_crystal.preparation                 ? 
+_exptl_crystal.size_max                    ? 
+_exptl_crystal.size_mid                    ? 
+_exptl_crystal.size_min                    ? 
+_exptl_crystal.size_rad                    ? 
+_exptl_crystal.colour_lustre               ? 
+_exptl_crystal.colour_modifier             ? 
+_exptl_crystal.colour_primary              ? 
+_exptl_crystal.density_meas                ? 
+_exptl_crystal.density_meas_esd            ? 
+_exptl_crystal.density_meas_gt             ? 
+_exptl_crystal.density_meas_lt             ? 
+_exptl_crystal.density_meas_temp           ? 
+_exptl_crystal.density_meas_temp_esd       ? 
+_exptl_crystal.density_meas_temp_gt        ? 
+_exptl_crystal.density_meas_temp_lt        ? 
+_exptl_crystal.pdbx_crystal_image_url      ? 
+_exptl_crystal.pdbx_crystal_image_format   ? 
+_exptl_crystal.pdbx_mosaicity              ? 
+_exptl_crystal.pdbx_mosaicity_esd          ? 
+# 
+_exptl_crystal_grow.apparatus       ? 
+_exptl_crystal_grow.atmosphere      ? 
+_exptl_crystal_grow.crystal_id      1 
+_exptl_crystal_grow.details         ? 
+_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
+_exptl_crystal_grow.method_ref      ? 
+_exptl_crystal_grow.pH              8.0 
+_exptl_crystal_grow.pressure        ? 
+_exptl_crystal_grow.pressure_esd    ? 
+_exptl_crystal_grow.seeding         ? 
+_exptl_crystal_grow.seeding_ref     ? 
+_exptl_crystal_grow.temp            293 
+_exptl_crystal_grow.temp_details    ? 
+_exptl_crystal_grow.temp_esd        ? 
+_exptl_crystal_grow.time            ? 
+_exptl_crystal_grow.pdbx_details    '100 mM Tris-Hcl pH 8.0, 20 mM MgCl2, 28% PEG 4000, 15 mM CoCl2' 
+_exptl_crystal_grow.pdbx_pH_range   ? 
+# 
+_diffrn.ambient_environment              ? 
+_diffrn.ambient_temp                     100 
+_diffrn.ambient_temp_details             ? 
+_diffrn.ambient_temp_esd                 ? 
+_diffrn.crystal_id                       1 
+_diffrn.crystal_support                  ? 
+_diffrn.crystal_treatment                ? 
+_diffrn.details                          ? 
+_diffrn.id                               1 
+_diffrn.ambient_pressure                 ? 
+_diffrn.ambient_pressure_esd             ? 
+_diffrn.ambient_pressure_gt              ? 
+_diffrn.ambient_pressure_lt              ? 
+_diffrn.ambient_temp_gt                  ? 
+_diffrn.ambient_temp_lt                  ? 
+_diffrn.pdbx_serial_crystal_experiment   N 
+# 
+_diffrn_detector.details                      'TOROIDAL MIRROR' 
+_diffrn_detector.detector                     PIXEL 
+_diffrn_detector.diffrn_id                    1 
+_diffrn_detector.type                         'DECTRIS PILATUS3 6M' 
+_diffrn_detector.area_resol_mean              ? 
+_diffrn_detector.dtime                        ? 
+_diffrn_detector.pdbx_frames_total            ? 
+_diffrn_detector.pdbx_collection_time_total   ? 
+_diffrn_detector.pdbx_collection_date         2014-05-21 
+_diffrn_detector.pdbx_frequency               ? 
+# 
+_diffrn_radiation.collimation                      ? 
+_diffrn_radiation.diffrn_id                        1 
+_diffrn_radiation.filter_edge                      ? 
+_diffrn_radiation.inhomogeneity                    ? 
+_diffrn_radiation.monochromator                    'Si(111)' 
+_diffrn_radiation.polarisn_norm                    ? 
+_diffrn_radiation.polarisn_ratio                   ? 
+_diffrn_radiation.probe                            ? 
+_diffrn_radiation.type                             ? 
+_diffrn_radiation.xray_symbol                      ? 
+_diffrn_radiation.wavelength_id                    1 
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
+_diffrn_radiation.pdbx_wavelength_list             ? 
+_diffrn_radiation.pdbx_wavelength                  ? 
+_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
+_diffrn_radiation.pdbx_analyzer                    ? 
+_diffrn_radiation.pdbx_scattering_type             x-ray 
+# 
+_diffrn_radiation_wavelength.id           1 
+_diffrn_radiation_wavelength.wavelength   0.9322 
+_diffrn_radiation_wavelength.wt           1.0 
+# 
+_diffrn_source.current                     ? 
+_diffrn_source.details                     ? 
+_diffrn_source.diffrn_id                   1 
+_diffrn_source.power                       ? 
+_diffrn_source.size                        ? 
+_diffrn_source.source                      SYNCHROTRON 
+_diffrn_source.target                      ? 
+_diffrn_source.type                        'ESRF BEAMLINE ID29' 
+_diffrn_source.voltage                     ? 
+_diffrn_source.take-off_angle              ? 
+_diffrn_source.pdbx_wavelength_list        0.9322 
+_diffrn_source.pdbx_wavelength             ? 
+_diffrn_source.pdbx_synchrotron_beamline   ID29 
+_diffrn_source.pdbx_synchrotron_site       ESRF 
+# 
+_reflns.B_iso_Wilson_estimate                          14.5 
+_reflns.entry_id                                       7QF3 
+_reflns.data_reduction_details                         ? 
+_reflns.data_reduction_method                          ? 
+_reflns.d_resolution_high                              1.10 
+_reflns.d_resolution_low                               38.28 
+_reflns.details                                        ? 
+_reflns.limit_h_max                                    ? 
+_reflns.limit_h_min                                    ? 
+_reflns.limit_k_max                                    ? 
+_reflns.limit_k_min                                    ? 
+_reflns.limit_l_max                                    ? 
+_reflns.limit_l_min                                    ? 
+_reflns.number_all                                     ? 
+_reflns.number_obs                                     45101 
+_reflns.observed_criterion                             ? 
+_reflns.observed_criterion_F_max                       ? 
+_reflns.observed_criterion_F_min                       ? 
+_reflns.observed_criterion_I_max                       ? 
+_reflns.observed_criterion_I_min                       ? 
+_reflns.observed_criterion_sigma_F                     ? 
+_reflns.observed_criterion_sigma_I                     ? 
+_reflns.percent_possible_obs                           100 
+_reflns.R_free_details                                 ? 
+_reflns.Rmerge_F_all                                   ? 
+_reflns.Rmerge_F_obs                                   ? 
+_reflns.Friedel_coverage                               ? 
+_reflns.number_gt                                      ? 
+_reflns.threshold_expression                           ? 
+_reflns.pdbx_redundancy                                12.4 
+_reflns.pdbx_Rmerge_I_obs                              ? 
+_reflns.pdbx_Rmerge_I_all                              ? 
+_reflns.pdbx_Rsym_value                                ? 
+_reflns.pdbx_netI_over_av_sigmaI                       ? 
+_reflns.pdbx_netI_over_sigmaI                          15.5 
+_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
+_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
+_reflns.pdbx_chi_squared                               ? 
+_reflns.pdbx_scaling_rejects                           ? 
+_reflns.pdbx_d_res_high_opt                            ? 
+_reflns.pdbx_d_res_low_opt                             ? 
+_reflns.pdbx_d_res_opt_method                          ? 
+_reflns.phase_calculation_details                      ? 
+_reflns.pdbx_Rrim_I_all                                0.084 
+_reflns.pdbx_Rpim_I_all                                ? 
+_reflns.pdbx_d_opt                                     ? 
+_reflns.pdbx_number_measured_all                       ? 
+_reflns.pdbx_diffrn_id                                 1 
+_reflns.pdbx_ordinal                                   1 
+_reflns.pdbx_CC_half                                   1.000 
+_reflns.pdbx_CC_star                                   ? 
+_reflns.pdbx_R_split                                   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
+_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
+_reflns.pdbx_aniso_diffraction_limit_1                 ? 
+_reflns.pdbx_aniso_diffraction_limit_2                 ? 
+_reflns.pdbx_aniso_diffraction_limit_3                 ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
+_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
+_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
+_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
+_reflns.pdbx_orthogonalization_convention              ? 
+_reflns.pdbx_percent_possible_ellipsoidal              ? 
+_reflns.pdbx_percent_possible_spherical                ? 
+_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
+_reflns.pdbx_percent_possible_spherical_anomalous      ? 
+_reflns.pdbx_redundancy_anomalous                      ? 
+_reflns.pdbx_CC_half_anomalous                         ? 
+_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
+_reflns.pdbx_percent_possible_anomalous                ? 
+_reflns.pdbx_observed_signal_threshold                 ? 
+_reflns.pdbx_signal_type                               ? 
+_reflns.pdbx_signal_details                            ? 
+_reflns.pdbx_signal_software_id                        ? 
+# 
+_reflns_shell.d_res_high                                    1.10 
+_reflns_shell.d_res_low                                     1.14 
+_reflns_shell.meanI_over_sigI_all                           ? 
+_reflns_shell.meanI_over_sigI_obs                           1.9 
+_reflns_shell.number_measured_all                           ? 
+_reflns_shell.number_measured_obs                           ? 
+_reflns_shell.number_possible                               ? 
+_reflns_shell.number_unique_all                             ? 
+_reflns_shell.number_unique_obs                             4488 
+_reflns_shell.percent_possible_all                          100 
+_reflns_shell.percent_possible_obs                          ? 
+_reflns_shell.Rmerge_F_all                                  ? 
+_reflns_shell.Rmerge_F_obs                                  ? 
+_reflns_shell.Rmerge_I_all                                  ? 
+_reflns_shell.Rmerge_I_obs                                  ? 
+_reflns_shell.meanI_over_sigI_gt                            ? 
+_reflns_shell.meanI_over_uI_all                             ? 
+_reflns_shell.meanI_over_uI_gt                              ? 
+_reflns_shell.number_measured_gt                            ? 
+_reflns_shell.number_unique_gt                              ? 
+_reflns_shell.percent_possible_gt                           ? 
+_reflns_shell.Rmerge_F_gt                                   ? 
+_reflns_shell.Rmerge_I_gt                                   ? 
+_reflns_shell.pdbx_redundancy                               11.9 
+_reflns_shell.pdbx_Rsym_value                               ? 
+_reflns_shell.pdbx_chi_squared                              ? 
+_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
+_reflns_shell.pdbx_netI_over_sigmaI_obs                     ? 
+_reflns_shell.pdbx_Rrim_I_all                               1.199 
+_reflns_shell.pdbx_Rpim_I_all                               ? 
+_reflns_shell.pdbx_rejects                                  ? 
+_reflns_shell.pdbx_ordinal                                  1 
+_reflns_shell.pdbx_diffrn_id                                1 
+_reflns_shell.pdbx_CC_half                                  0.596 
+_reflns_shell.pdbx_CC_star                                  ? 
+_reflns_shell.pdbx_R_split                                  ? 
+_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
+_reflns_shell.pdbx_percent_possible_spherical               ? 
+_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
+_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
+_reflns_shell.pdbx_redundancy_anomalous                     ? 
+_reflns_shell.pdbx_CC_half_anomalous                        ? 
+_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
+_reflns_shell.pdbx_percent_possible_anomalous               ? 
+# 
+_refine.aniso_B[1][1]                            -0.201 
+_refine.aniso_B[1][2]                            0.000 
+_refine.aniso_B[1][3]                            0.000 
+_refine.aniso_B[2][2]                            -0.201 
+_refine.aniso_B[2][3]                            0.000 
+_refine.aniso_B[3][3]                            0.401 
+_refine.B_iso_max                                ? 
+_refine.B_iso_mean                               13.784 
+_refine.B_iso_min                                ? 
+_refine.correlation_coeff_Fo_to_Fc               0.974 
+_refine.correlation_coeff_Fo_to_Fc_free          0.973 
+_refine.details                                  'Hydrogens have been added in their riding positions' 
+_refine.diff_density_max                         ? 
+_refine.diff_density_max_esd                     ? 
+_refine.diff_density_min                         ? 
+_refine.diff_density_min_esd                     ? 
+_refine.diff_density_rms                         ? 
+_refine.diff_density_rms_esd                     ? 
+_refine.entry_id                                 7QF3 
+_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
+_refine.ls_abs_structure_details                 ? 
+_refine.ls_abs_structure_Flack                   ? 
+_refine.ls_abs_structure_Flack_esd               ? 
+_refine.ls_abs_structure_Rogers                  ? 
+_refine.ls_abs_structure_Rogers_esd              ? 
+_refine.ls_d_res_high                            1.100 
+_refine.ls_d_res_low                             38.28 
+_refine.ls_extinction_coef                       ? 
+_refine.ls_extinction_coef_esd                   ? 
+_refine.ls_extinction_expression                 ? 
+_refine.ls_extinction_method                     ? 
+_refine.ls_goodness_of_fit_all                   ? 
+_refine.ls_goodness_of_fit_all_esd               ? 
+_refine.ls_goodness_of_fit_obs                   ? 
+_refine.ls_goodness_of_fit_obs_esd               ? 
+_refine.ls_hydrogen_treatment                    ? 
+_refine.ls_matrix_type                           ? 
+_refine.ls_number_constraints                    ? 
+_refine.ls_number_parameters                     ? 
+_refine.ls_number_reflns_all                     ? 
+_refine.ls_number_reflns_obs                     45100 
+_refine.ls_number_reflns_R_free                  2275 
+_refine.ls_number_reflns_R_work                  42825 
+_refine.ls_number_restraints                     ? 
+_refine.ls_percent_reflns_obs                    99.971 
+_refine.ls_percent_reflns_R_free                 5.044 
+_refine.ls_R_factor_all                          0.145 
+_refine.ls_R_factor_obs                          ? 
+_refine.ls_R_factor_R_free                       0.1702 
+_refine.ls_R_factor_R_free_error                 ? 
+_refine.ls_R_factor_R_free_error_details         ? 
+_refine.ls_R_factor_R_work                       0.1443 
+_refine.ls_R_Fsqd_factor_obs                     ? 
+_refine.ls_R_I_factor_obs                        ? 
+_refine.ls_redundancy_reflns_all                 ? 
+_refine.ls_redundancy_reflns_obs                 ? 
+_refine.ls_restrained_S_all                      ? 
+_refine.ls_restrained_S_obs                      ? 
+_refine.ls_shift_over_esd_max                    ? 
+_refine.ls_shift_over_esd_mean                   ? 
+_refine.ls_structure_factor_coef                 ? 
+_refine.ls_weighting_details                     ? 
+_refine.ls_weighting_scheme                      ? 
+_refine.ls_wR_factor_all                         ? 
+_refine.ls_wR_factor_obs                         ? 
+_refine.ls_wR_factor_R_free                      ? 
+_refine.ls_wR_factor_R_work                      ? 
+_refine.occupancy_max                            ? 
+_refine.occupancy_min                            ? 
+_refine.solvent_model_details                    'MASK BULK SOLVENT' 
+_refine.solvent_model_param_bsol                 ? 
+_refine.solvent_model_param_ksol                 ? 
+_refine.pdbx_R_complete                          ? 
+_refine.ls_R_factor_gt                           ? 
+_refine.ls_goodness_of_fit_gt                    ? 
+_refine.ls_goodness_of_fit_ref                   ? 
+_refine.ls_shift_over_su_max                     ? 
+_refine.ls_shift_over_su_max_lt                  ? 
+_refine.ls_shift_over_su_mean                    ? 
+_refine.ls_shift_over_su_mean_lt                 ? 
+_refine.pdbx_ls_sigma_I                          ? 
+_refine.pdbx_ls_sigma_F                          ? 
+_refine.pdbx_ls_sigma_Fsqd                       ? 
+_refine.pdbx_data_cutoff_high_absF               ? 
+_refine.pdbx_data_cutoff_high_rms_absF           ? 
+_refine.pdbx_data_cutoff_low_absF                ? 
+_refine.pdbx_isotropic_thermal_model             ? 
+_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
+_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
+_refine.pdbx_starting_model                      6GPU 
+_refine.pdbx_stereochemistry_target_values       ? 
+_refine.pdbx_R_Free_selection_details            ? 
+_refine.pdbx_stereochem_target_val_spec_case     ? 
+_refine.pdbx_overall_ESU_R                       0.031 
+_refine.pdbx_overall_ESU_R_Free                  0.032 
+_refine.pdbx_solvent_vdw_probe_radii             1.200 
+_refine.pdbx_solvent_ion_probe_radii             0.800 
+_refine.pdbx_solvent_shrinkage_radii             0.800 
+_refine.pdbx_real_space_R                        ? 
+_refine.pdbx_density_correlation                 ? 
+_refine.pdbx_pd_number_of_powder_patterns        ? 
+_refine.pdbx_pd_number_of_points                 ? 
+_refine.pdbx_pd_meas_number_of_points            ? 
+_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
+_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
+_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
+_refine.pdbx_pd_Fsqrd_R_factor                   ? 
+_refine.pdbx_pd_ls_matrix_band_width             ? 
+_refine.pdbx_overall_phase_error                 ? 
+_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
+_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
+_refine.pdbx_overall_SU_R_Blow_DPI               ? 
+_refine.pdbx_TLS_residual_ADP_flag               ? 
+_refine.pdbx_diffrn_id                           1 
+_refine.overall_SU_B                             1.169 
+_refine.overall_SU_ML                            0.024 
+_refine.overall_SU_R_Cruickshank_DPI             ? 
+_refine.overall_SU_R_free                        ? 
+_refine.overall_FOM_free_R_set                   ? 
+_refine.overall_FOM_work_R_set                   ? 
+_refine.pdbx_average_fsc_overall                 ? 
+_refine.pdbx_average_fsc_work                    ? 
+_refine.pdbx_average_fsc_free                    ? 
+# 
+_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
+_refine_hist.cycle_id                         LAST 
+_refine_hist.pdbx_number_atoms_protein        941 
+_refine_hist.pdbx_number_atoms_nucleic_acid   0 
+_refine_hist.pdbx_number_atoms_ligand         34 
+_refine_hist.number_atoms_solvent             100 
+_refine_hist.number_atoms_total               1075 
+_refine_hist.d_res_high                       1.100 
+_refine_hist.d_res_low                        38.28 
+# 
+loop_
+_refine_ls_restr.pdbx_refine_id 
+_refine_ls_restr.criterion 
+_refine_ls_restr.dev_ideal 
+_refine_ls_restr.dev_ideal_target 
+_refine_ls_restr.number 
+_refine_ls_restr.rejects 
+_refine_ls_restr.type 
+_refine_ls_restr.weight 
+_refine_ls_restr.pdbx_restraint_function 
+'X-RAY DIFFRACTION' ? 0.020  0.013  1116 ? r_bond_refined_d               ? ? 
+'X-RAY DIFFRACTION' ? 0.001  0.015  1059 ? r_bond_other_d                 ? ? 
+'X-RAY DIFFRACTION' ? 2.246  1.650  1539 ? r_angle_refined_deg            ? ? 
+'X-RAY DIFFRACTION' ? 1.541  1.581  2454 ? r_angle_other_deg              ? ? 
+'X-RAY DIFFRACTION' ? 7.136  5.000  140  ? r_dihedral_angle_1_deg         ? ? 
+'X-RAY DIFFRACTION' ? 32.412 22.923 65   ? r_dihedral_angle_2_deg         ? ? 
+'X-RAY DIFFRACTION' ? 13.574 15.000 198  ? r_dihedral_angle_3_deg         ? ? 
+'X-RAY DIFFRACTION' ? 16.212 15.000 8    ? r_dihedral_angle_4_deg         ? ? 
+'X-RAY DIFFRACTION' ? 0.132  0.200  145  ? r_chiral_restr                 ? ? 
+'X-RAY DIFFRACTION' ? 0.015  0.020  1285 ? r_gen_planes_refined           ? ? 
+'X-RAY DIFFRACTION' ? 0.003  0.020  259  ? r_gen_planes_other             ? ? 
+'X-RAY DIFFRACTION' ? 0.232  0.200  208  ? r_nbd_refined                  ? ? 
+'X-RAY DIFFRACTION' ? 0.207  0.200  1004 ? r_symmetry_nbd_other           ? ? 
+'X-RAY DIFFRACTION' ? 0.195  0.200  500  ? r_nbtor_refined                ? ? 
+'X-RAY DIFFRACTION' ? 0.093  0.200  553  ? r_symmetry_nbtor_other         ? ? 
+'X-RAY DIFFRACTION' ? 0.201  0.200  61   ? r_xyhbond_nbd_refined          ? ? 
+'X-RAY DIFFRACTION' ? 0.310  0.200  1    ? r_symmetry_xyhbond_nbd_other   ? ? 
+'X-RAY DIFFRACTION' ? 0.328  0.200  1    ? r_metal_ion_refined            ? ? 
+'X-RAY DIFFRACTION' ? 0.293  0.200  17   ? r_symmetry_nbd_refined         ? ? 
+'X-RAY DIFFRACTION' ? 0.274  0.200  60   ? r_nbd_other                    ? ? 
+'X-RAY DIFFRACTION' ? 0.297  0.200  8    ? r_symmetry_xyhbond_nbd_refined ? ? 
+'X-RAY DIFFRACTION' ? 1.636  1.207  492  ? r_mcbond_it                    ? ? 
+'X-RAY DIFFRACTION' ? 1.576  1.203  491  ? r_mcbond_other                 ? ? 
+'X-RAY DIFFRACTION' ? 2.009  1.818  621  ? r_mcangle_it                   ? ? 
+'X-RAY DIFFRACTION' ? 2.045  1.825  622  ? r_mcangle_other                ? ? 
+'X-RAY DIFFRACTION' ? 3.839  1.423  624  ? r_scbond_it                    ? ? 
+'X-RAY DIFFRACTION' ? 3.847  1.424  621  ? r_scbond_other                 ? ? 
+'X-RAY DIFFRACTION' ? 4.193  2.030  906  ? r_scangle_it                   ? ? 
+'X-RAY DIFFRACTION' ? 4.191  2.029  907  ? r_scangle_other                ? ? 
+'X-RAY DIFFRACTION' ? 3.598  13.982 1315 ? r_lrange_it                    ? ? 
+'X-RAY DIFFRACTION' ? 3.531  13.613 1293 ? r_lrange_other                 ? ? 
+'X-RAY DIFFRACTION' ? 4.052  3.000  2175 ? r_rigid_bond_restr             ? ? 
+# 
+loop_
+_refine_ls_shell.pdbx_refine_id 
+_refine_ls_shell.d_res_high 
+_refine_ls_shell.d_res_low 
+_refine_ls_shell.number_reflns_all 
+_refine_ls_shell.number_reflns_obs 
+_refine_ls_shell.number_reflns_R_free 
+_refine_ls_shell.number_reflns_R_work 
+_refine_ls_shell.percent_reflns_obs 
+_refine_ls_shell.percent_reflns_R_free 
+_refine_ls_shell.R_factor_all 
+_refine_ls_shell.R_factor_obs 
+_refine_ls_shell.R_factor_R_free 
+_refine_ls_shell.R_factor_R_free_error 
+_refine_ls_shell.R_factor_R_work 
+_refine_ls_shell.redundancy_reflns_all 
+_refine_ls_shell.redundancy_reflns_obs 
+_refine_ls_shell.wR_factor_all 
+_refine_ls_shell.wR_factor_obs 
+_refine_ls_shell.wR_factor_R_free 
+_refine_ls_shell.wR_factor_R_work 
+_refine_ls_shell.pdbx_R_complete 
+_refine_ls_shell.pdbx_total_number_of_bins_used 
+_refine_ls_shell.pdbx_phase_error 
+_refine_ls_shell.pdbx_fsc_work 
+_refine_ls_shell.pdbx_fsc_free 
+'X-RAY DIFFRACTION' 1.100 1.129 . . 166 3113 99.9695  . . . 0.282 . 0.255 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.129 1.159 . . 193 2975 100.0000 . . . 0.231 . 0.229 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.159 1.193 . . 188 2914 99.9034  . . . 0.241 . 0.205 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.193 1.230 . . 145 2862 100.0000 . . . 0.237 . 0.190 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.230 1.270 . . 149 2768 100.0000 . . . 0.209 . 0.175 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.270 1.315 . . 142 2705 100.0000 . . . 0.208 . 0.164 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.315 1.364 . . 140 2588 99.8170  . . . 0.173 . 0.147 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.364 1.420 . . 114 2549 99.9625  . . . 0.156 . 0.123 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.420 1.483 . . 144 2420 100.0000 . . . 0.163 . 0.115 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.483 1.555 . . 98  2304 100.0000 . . . 0.138 . 0.096 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.555 1.639 . . 110 2214 100.0000 . . . 0.144 . 0.094 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.639 1.738 . . 111 2114 100.0000 . . . 0.165 . 0.103 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.738 1.858 . . 120 1958 100.0000 . . . 0.140 . 0.108 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 1.858 2.006 . . 106 1848 100.0000 . . . 0.154 . 0.114 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 2.006 2.197 . . 96  1702 99.9444  . . . 0.142 . 0.121 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 2.197 2.456 . . 67  1587 99.8792  . . . 0.170 . 0.130 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 2.456 2.834 . . 62  1416 100.0000 . . . 0.168 . 0.149 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 2.834 3.466 . . 53  1205 100.0000 . . . 0.201 . 0.161 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 3.466 4.881 . . 46  977  100.0000 . . . 0.118 . 0.138 . . . . . . . . . . . 
+'X-RAY DIFFRACTION' 4.881 38.28 . . 25  606  100.0000 . . . 0.198 . 0.228 . . . . . . . . . . . 
+# 
+_struct.entry_id                     7QF3 
+_struct.title                        'Structure of the R57Q mutant of miniSOG expressed in E. coli in regular LB medium' 
+_struct.pdbx_model_details           ? 
+_struct.pdbx_formula_weight          ? 
+_struct.pdbx_formula_weight_method   ? 
+_struct.pdbx_model_type_details      ? 
+_struct.pdbx_CASP_flag               N 
+# 
+_struct_keywords.entry_id        7QF3 
+_struct_keywords.text            'LOV DOMAIN, RIBOFLAVIN, PHOTOSENSITIZING PROTEIN, FLUORESCENT PROTEIN, FLAVOPROTEIN' 
+_struct_keywords.pdbx_keywords   FLAVOPROTEIN 
+# 
+loop_
+_struct_asym.id 
+_struct_asym.pdbx_blank_PDB_chainid_flag 
+_struct_asym.pdbx_modified 
+_struct_asym.entity_id 
+_struct_asym.details 
+A N N 1 ? 
+B N N 2 ? 
+C N N 3 ? 
+D N N 4 ? 
+E N N 5 ? 
+F N N 6 ? 
+# 
+_struct_ref.id                         1 
+_struct_ref.db_name                    PDB 
+_struct_ref.db_code                    7QF3 
+_struct_ref.pdbx_db_accession          7QF3 
+_struct_ref.pdbx_db_isoform            ? 
+_struct_ref.entity_id                  1 
+_struct_ref.pdbx_seq_one_letter_code   ? 
+_struct_ref.pdbx_align_begin           1 
+# 
+_struct_ref_seq.align_id                      1 
+_struct_ref_seq.ref_id                        1 
+_struct_ref_seq.pdbx_PDB_id_code              7QF3 
+_struct_ref_seq.pdbx_strand_id                AAA 
+_struct_ref_seq.seq_align_beg                 1 
+_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
+_struct_ref_seq.seq_align_end                 128 
+_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
+_struct_ref_seq.pdbx_db_accession             7QF3 
+_struct_ref_seq.db_align_beg                  1 
+_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
+_struct_ref_seq.db_align_end                  128 
+_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
+_struct_ref_seq.pdbx_auth_seq_align_beg       1 
+_struct_ref_seq.pdbx_auth_seq_align_end       128 
+# 
+_pdbx_struct_assembly.id                   1 
+_pdbx_struct_assembly.details              author_defined_assembly 
+_pdbx_struct_assembly.method_details       ? 
+_pdbx_struct_assembly.oligomeric_details   monomeric 
+_pdbx_struct_assembly.oligomeric_count     1 
+# 
+_pdbx_struct_assembly_gen.assembly_id       1 
+_pdbx_struct_assembly_gen.oper_expression   1 
+_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E,F 
+# 
+_pdbx_struct_assembly_auth_evidence.id                     1 
+_pdbx_struct_assembly_auth_evidence.assembly_id            1 
+_pdbx_struct_assembly_auth_evidence.experimental_support   'gel filtration' 
+_pdbx_struct_assembly_auth_evidence.details                ? 
+# 
+_pdbx_struct_oper_list.id                   1 
+_pdbx_struct_oper_list.type                 'identity operation' 
+_pdbx_struct_oper_list.name                 1_555 
+_pdbx_struct_oper_list.symmetry_operation   x,y,z 
+_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
+_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[1]            0.0000000000 
+_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
+_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[2]            0.0000000000 
+_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
+_pdbx_struct_oper_list.vector[3]            0.0000000000 
+# 
+loop_
+_struct_conf.conf_type_id 
+_struct_conf.id 
+_struct_conf.pdbx_PDB_helix_id 
+_struct_conf.beg_label_comp_id 
+_struct_conf.beg_label_asym_id 
+_struct_conf.beg_label_seq_id 
+_struct_conf.pdbx_beg_PDB_ins_code 
+_struct_conf.end_label_comp_id 
+_struct_conf.end_label_asym_id 
+_struct_conf.end_label_seq_id 
+_struct_conf.pdbx_end_PDB_ins_code 
+_struct_conf.beg_auth_comp_id 
+_struct_conf.beg_auth_asym_id 
+_struct_conf.beg_auth_seq_id 
+_struct_conf.end_auth_comp_id 
+_struct_conf.end_auth_asym_id 
+_struct_conf.end_auth_seq_id 
+_struct_conf.pdbx_PDB_helix_class 
+_struct_conf.details 
+_struct_conf.pdbx_PDB_helix_length 
+HELX_P HELX_P1 AA1 SER A 21  ? GLU A 29  ? SER AAA 21  GLU AAA 29  1 ? 9  
+HELX_P HELX_P2 AA2 SER A 31  ? LEU A 36  ? SER AAA 31  LEU AAA 36  1 ? 6  
+HELX_P HELX_P3 AA3 ASN A 39  ? GLN A 44  ? ASN AAA 39  GLN AAA 44  5 ? 6  
+HELX_P HELX_P4 AA4 ASP A 49  ? GLN A 63  ? ASP AAA 49  GLN AAA 63  1 ? 15 
+HELX_P HELX_P5 AA5 PRO A 110 ? GLY A 115 ? PRO AAA 110 GLY AAA 115 1 ? 6  
+# 
+_struct_conf_type.id          HELX_P 
+_struct_conf_type.criteria    ? 
+_struct_conf_type.reference   ? 
+# 
+loop_
+_struct_conn.id 
+_struct_conn.conn_type_id 
+_struct_conn.pdbx_leaving_atom_flag 
+_struct_conn.pdbx_PDB_id 
+_struct_conn.ptnr1_label_asym_id 
+_struct_conn.ptnr1_label_comp_id 
+_struct_conn.ptnr1_label_seq_id 
+_struct_conn.ptnr1_label_atom_id 
+_struct_conn.pdbx_ptnr1_label_alt_id 
+_struct_conn.pdbx_ptnr1_PDB_ins_code 
+_struct_conn.pdbx_ptnr1_standard_comp_id 
+_struct_conn.ptnr1_symmetry 
+_struct_conn.ptnr2_label_asym_id 
+_struct_conn.ptnr2_label_comp_id 
+_struct_conn.ptnr2_label_seq_id 
+_struct_conn.ptnr2_label_atom_id 
+_struct_conn.pdbx_ptnr2_label_alt_id 
+_struct_conn.pdbx_ptnr2_PDB_ins_code 
+_struct_conn.ptnr1_auth_asym_id 
+_struct_conn.ptnr1_auth_comp_id 
+_struct_conn.ptnr1_auth_seq_id 
+_struct_conn.ptnr2_auth_asym_id 
+_struct_conn.ptnr2_auth_comp_id 
+_struct_conn.ptnr2_auth_seq_id 
+_struct_conn.ptnr2_symmetry 
+_struct_conn.pdbx_ptnr3_label_atom_id 
+_struct_conn.pdbx_ptnr3_label_seq_id 
+_struct_conn.pdbx_ptnr3_label_comp_id 
+_struct_conn.pdbx_ptnr3_label_asym_id 
+_struct_conn.pdbx_ptnr3_label_alt_id 
+_struct_conn.pdbx_ptnr3_PDB_ins_code 
+_struct_conn.details 
+_struct_conn.pdbx_dist_value 
+_struct_conn.pdbx_value_order 
+_struct_conn.pdbx_role 
+metalc1  metalc ? ? A MET 1  N   ? ? ? 1_555 D CO  . CO A ? AAA MET 1   AAA CO  203 1_555 ? ? ? ? ? ? ? 2.162 ? ? 
+metalc2  metalc ? ? A MET 1  O   ? ? ? 1_555 D CO  . CO A ? AAA MET 1   AAA CO  203 1_555 ? ? ? ? ? ? ? 2.033 ? ? 
+metalc3  metalc ? ? A GLU 95 OE2 ? ? ? 1_555 D CO  . CO A ? AAA GLU 95  AAA CO  203 4_555 ? ? ? ? ? ? ? 1.969 ? ? 
+metalc4  metalc ? ? C MG  .  MG  A ? ? 1_555 F HOH . O  ? ? AAA MG  202 AAA HOH 304 1_555 ? ? ? ? ? ? ? 2.218 ? ? 
+metalc5  metalc ? ? C MG  .  MG  A ? ? 1_555 F HOH . O  A ? AAA MG  202 AAA HOH 317 1_555 ? ? ? ? ? ? ? 2.245 ? ? 
+metalc6  metalc ? ? C MG  .  MG  A ? ? 1_555 F HOH . O  A ? AAA MG  202 AAA HOH 384 1_555 ? ? ? ? ? ? ? 2.099 ? ? 
+metalc7  metalc ? ? C MG  .  MG  A ? ? 1_555 F HOH . O  A ? AAA MG  202 AAA HOH 388 1_555 ? ? ? ? ? ? ? 2.062 ? ? 
+metalc8  metalc ? ? C MG  .  MG  A ? ? 1_555 F HOH . O  A ? AAA MG  202 AAA HOH 395 1_555 ? ? ? ? ? ? ? 2.153 ? ? 
+metalc9  metalc ? ? D CO  .  CO  A ? ? 1_555 F HOH . O  A ? AAA CO  203 AAA HOH 363 1_555 ? ? ? ? ? ? ? 2.108 ? ? 
+metalc10 metalc ? ? D CO  .  CO  A ? ? 1_555 F HOH . O  ? ? AAA CO  203 AAA HOH 372 1_555 ? ? ? ? ? ? ? 2.022 ? ? 
+metalc11 metalc ? ? D CO  .  CO  A ? ? 1_555 F HOH . O  A ? AAA CO  203 AAA HOH 377 1_555 ? ? ? ? ? ? ? 2.175 ? ? 
+# 
+_struct_conn_type.id          metalc 
+_struct_conn_type.criteria    ? 
+_struct_conn_type.reference   ? 
+# 
+loop_
+_pdbx_struct_conn_angle.id 
+_pdbx_struct_conn_angle.ptnr1_label_atom_id 
+_pdbx_struct_conn_angle.ptnr1_label_alt_id 
+_pdbx_struct_conn_angle.ptnr1_label_asym_id 
+_pdbx_struct_conn_angle.ptnr1_label_comp_id 
+_pdbx_struct_conn_angle.ptnr1_label_seq_id 
+_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
+_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
+_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
+_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
+_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
+_pdbx_struct_conn_angle.ptnr1_symmetry 
+_pdbx_struct_conn_angle.ptnr2_label_atom_id 
+_pdbx_struct_conn_angle.ptnr2_label_alt_id 
+_pdbx_struct_conn_angle.ptnr2_label_asym_id 
+_pdbx_struct_conn_angle.ptnr2_label_comp_id 
+_pdbx_struct_conn_angle.ptnr2_label_seq_id 
+_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
+_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
+_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
+_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
+_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
+_pdbx_struct_conn_angle.ptnr2_symmetry 
+_pdbx_struct_conn_angle.ptnr3_label_atom_id 
+_pdbx_struct_conn_angle.ptnr3_label_alt_id 
+_pdbx_struct_conn_angle.ptnr3_label_asym_id 
+_pdbx_struct_conn_angle.ptnr3_label_comp_id 
+_pdbx_struct_conn_angle.ptnr3_label_seq_id 
+_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
+_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
+_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
+_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
+_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
+_pdbx_struct_conn_angle.ptnr3_symmetry 
+_pdbx_struct_conn_angle.value 
+_pdbx_struct_conn_angle.value_esd 
+1  N   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   ? A MET 1  ? AAA MET 1   ? 1_555 78.2  ? 
+2  N   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 OE2 ? A GLU 95 ? AAA GLU 95  ? 1_555 115.4 ? 
+3  O   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 OE2 ? A GLU 95 ? AAA GLU 95  ? 1_555 48.1  ? 
+4  N   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 363 ? 1_555 98.2  ? 
+5  O   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 363 ? 1_555 90.8  ? 
+6  OE2 ? A GLU 95 ? AAA GLU 95  ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 363 ? 1_555 57.4  ? 
+7  N   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   ? F HOH .  ? AAA HOH 372 ? 1_555 91.7  ? 
+8  O   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   ? F HOH .  ? AAA HOH 372 ? 1_555 169.0 ? 
+9  OE2 ? A GLU 95 ? AAA GLU 95  ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   ? F HOH .  ? AAA HOH 372 ? 1_555 136.1 ? 
+10 O   A F HOH .  ? AAA HOH 363 ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   ? F HOH .  ? AAA HOH 372 ? 1_555 86.3  ? 
+11 N   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 377 ? 1_555 174.1 ? 
+12 O   ? A MET 1  ? AAA MET 1   ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 377 ? 1_555 96.6  ? 
+13 OE2 ? A GLU 95 ? AAA GLU 95  ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 377 ? 1_555 58.7  ? 
+14 O   A F HOH .  ? AAA HOH 363 ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 377 ? 1_555 78.9  ? 
+15 O   ? F HOH .  ? AAA HOH 372 ? 1_555 CO A D CO . ? AAA CO 203 ? 1_555 O   A F HOH .  ? AAA HOH 377 ? 1_555 93.3  ? 
+16 O   ? F HOH .  ? AAA HOH 304 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 317 ? 1_555 91.6  ? 
+17 O   ? F HOH .  ? AAA HOH 304 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 384 ? 1_555 91.5  ? 
+18 O   A F HOH .  ? AAA HOH 317 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 384 ? 1_555 91.4  ? 
+19 O   ? F HOH .  ? AAA HOH 304 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 388 ? 1_555 177.5 ? 
+20 O   A F HOH .  ? AAA HOH 317 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 388 ? 1_555 87.2  ? 
+21 O   A F HOH .  ? AAA HOH 384 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 388 ? 1_555 90.8  ? 
+22 O   ? F HOH .  ? AAA HOH 304 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 395 ? 1_555 98.0  ? 
+23 O   A F HOH .  ? AAA HOH 317 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 395 ? 1_555 166.0 ? 
+24 O   A F HOH .  ? AAA HOH 384 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 395 ? 1_555 78.3  ? 
+25 O   A F HOH .  ? AAA HOH 388 ? 1_555 MG A C MG . ? AAA MG 202 ? 1_555 O   A F HOH .  ? AAA HOH 395 ? 1_555 83.5  ? 
+# 
+_struct_sheet.id               AA1 
+_struct_sheet.type             ? 
+_struct_sheet.number_strands   5 
+_struct_sheet.details          ? 
+# 
+loop_
+_struct_sheet_order.sheet_id 
+_struct_sheet_order.range_id_1 
+_struct_sheet_order.range_id_2 
+_struct_sheet_order.offset 
+_struct_sheet_order.sense 
+AA1 1 2 ? anti-parallel 
+AA1 2 3 ? anti-parallel 
+AA1 3 4 ? anti-parallel 
+AA1 4 5 ? anti-parallel 
+# 
+loop_
+_struct_sheet_range.sheet_id 
+_struct_sheet_range.id 
+_struct_sheet_range.beg_label_comp_id 
+_struct_sheet_range.beg_label_asym_id 
+_struct_sheet_range.beg_label_seq_id 
+_struct_sheet_range.pdbx_beg_PDB_ins_code 
+_struct_sheet_range.end_label_comp_id 
+_struct_sheet_range.end_label_asym_id 
+_struct_sheet_range.end_label_seq_id 
+_struct_sheet_range.pdbx_end_PDB_ins_code 
+_struct_sheet_range.beg_auth_comp_id 
+_struct_sheet_range.beg_auth_asym_id 
+_struct_sheet_range.beg_auth_seq_id 
+_struct_sheet_range.end_auth_comp_id 
+_struct_sheet_range.end_auth_asym_id 
+_struct_sheet_range.end_auth_seq_id 
+AA1 1 ILE A 17 ? ALA A 20  ? ILE AAA 17 ALA AAA 20  
+AA1 2 SER A 4  ? THR A 8   ? SER AAA 4  THR AAA 8   
+AA1 3 LEU A 96 ? ASP A 105 ? LEU AAA 96 ASP AAA 105 
+AA1 4 LYS A 79 ? ARG A 90  ? LYS AAA 79 ARG AAA 90  
+AA1 5 ILE A 66 ? TYR A 73  ? ILE AAA 66 TYR AAA 73  
+# 
+loop_
+_pdbx_struct_sheet_hbond.sheet_id 
+_pdbx_struct_sheet_hbond.range_id_1 
+_pdbx_struct_sheet_hbond.range_id_2 
+_pdbx_struct_sheet_hbond.range_1_label_atom_id 
+_pdbx_struct_sheet_hbond.range_1_label_comp_id 
+_pdbx_struct_sheet_hbond.range_1_label_asym_id 
+_pdbx_struct_sheet_hbond.range_1_label_seq_id 
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
+_pdbx_struct_sheet_hbond.range_2_label_atom_id 
+_pdbx_struct_sheet_hbond.range_2_label_comp_id 
+_pdbx_struct_sheet_hbond.range_2_label_asym_id 
+_pdbx_struct_sheet_hbond.range_2_label_seq_id 
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
+AA1 1 2 O ILE A 18  ? O ILE AAA 18  N ILE A 7  ? N ILE AAA 7  
+AA1 2 3 N THR A 8   ? N THR AAA 8   O PHE A 99 ? O PHE AAA 99 
+AA1 3 4 O LEU A 104 ? O LEU AAA 104 N LEU A 83 ? N LEU AAA 83 
+AA1 4 5 O LEU A 86  ? O LEU AAA 86  N ILE A 66 ? N ILE AAA 66 
+# 
+_pdbx_validate_symm_contact.id                1 
+_pdbx_validate_symm_contact.PDB_model_num     1 
+_pdbx_validate_symm_contact.auth_atom_id_1    OE1 
+_pdbx_validate_symm_contact.auth_asym_id_1    AAA 
+_pdbx_validate_symm_contact.auth_comp_id_1    GLU 
+_pdbx_validate_symm_contact.auth_seq_id_1     47 
+_pdbx_validate_symm_contact.PDB_ins_code_1    ? 
+_pdbx_validate_symm_contact.label_alt_id_1    A 
+_pdbx_validate_symm_contact.site_symmetry_1   1_555 
+_pdbx_validate_symm_contact.auth_atom_id_2    O 
+_pdbx_validate_symm_contact.auth_asym_id_2    AAA 
+_pdbx_validate_symm_contact.auth_comp_id_2    HOH 
+_pdbx_validate_symm_contact.auth_seq_id_2     378 
+_pdbx_validate_symm_contact.PDB_ins_code_2    ? 
+_pdbx_validate_symm_contact.label_alt_id_2    ? 
+_pdbx_validate_symm_contact.site_symmetry_2   5_444 
+_pdbx_validate_symm_contact.dist              2.02 
+# 
+loop_
+_pdbx_validate_rmsd_bond.id 
+_pdbx_validate_rmsd_bond.PDB_model_num 
+_pdbx_validate_rmsd_bond.auth_atom_id_1 
+_pdbx_validate_rmsd_bond.auth_asym_id_1 
+_pdbx_validate_rmsd_bond.auth_comp_id_1 
+_pdbx_validate_rmsd_bond.auth_seq_id_1 
+_pdbx_validate_rmsd_bond.PDB_ins_code_1 
+_pdbx_validate_rmsd_bond.label_alt_id_1 
+_pdbx_validate_rmsd_bond.auth_atom_id_2 
+_pdbx_validate_rmsd_bond.auth_asym_id_2 
+_pdbx_validate_rmsd_bond.auth_comp_id_2 
+_pdbx_validate_rmsd_bond.auth_seq_id_2 
+_pdbx_validate_rmsd_bond.PDB_ins_code_2 
+_pdbx_validate_rmsd_bond.label_alt_id_2 
+_pdbx_validate_rmsd_bond.bond_value 
+_pdbx_validate_rmsd_bond.bond_target_value 
+_pdbx_validate_rmsd_bond.bond_deviation 
+_pdbx_validate_rmsd_bond.bond_standard_deviation 
+_pdbx_validate_rmsd_bond.linker_flag 
+1 1 CD AAA GLU 33 ? ? OE1 AAA GLU 33 ? ? 1.336 1.252 0.084  0.011 N 
+2 1 CD AAA GLU 33 ? ? OE2 AAA GLU 33 ? ? 1.330 1.252 0.078  0.011 N 
+3 1 CD AAA GLU 47 ? A OE2 AAA GLU 47 ? A 1.184 1.252 -0.068 0.011 N 
+4 1 CD AAA GLU 47 ? B OE2 AAA GLU 47 ? B 1.155 1.252 -0.097 0.011 N 
+# 
+loop_
+_pdbx_validate_rmsd_angle.id 
+_pdbx_validate_rmsd_angle.PDB_model_num 
+_pdbx_validate_rmsd_angle.auth_atom_id_1 
+_pdbx_validate_rmsd_angle.auth_asym_id_1 
+_pdbx_validate_rmsd_angle.auth_comp_id_1 
+_pdbx_validate_rmsd_angle.auth_seq_id_1 
+_pdbx_validate_rmsd_angle.PDB_ins_code_1 
+_pdbx_validate_rmsd_angle.label_alt_id_1 
+_pdbx_validate_rmsd_angle.auth_atom_id_2 
+_pdbx_validate_rmsd_angle.auth_asym_id_2 
+_pdbx_validate_rmsd_angle.auth_comp_id_2 
+_pdbx_validate_rmsd_angle.auth_seq_id_2 
+_pdbx_validate_rmsd_angle.PDB_ins_code_2 
+_pdbx_validate_rmsd_angle.label_alt_id_2 
+_pdbx_validate_rmsd_angle.auth_atom_id_3 
+_pdbx_validate_rmsd_angle.auth_asym_id_3 
+_pdbx_validate_rmsd_angle.auth_comp_id_3 
+_pdbx_validate_rmsd_angle.auth_seq_id_3 
+_pdbx_validate_rmsd_angle.PDB_ins_code_3 
+_pdbx_validate_rmsd_angle.label_alt_id_3 
+_pdbx_validate_rmsd_angle.angle_value 
+_pdbx_validate_rmsd_angle.angle_target_value 
+_pdbx_validate_rmsd_angle.angle_deviation 
+_pdbx_validate_rmsd_angle.angle_standard_deviation 
+_pdbx_validate_rmsd_angle.linker_flag 
+1 1 CB AAA ASN 15 ? A CA AAA ASN 15 ? A C   AAA ASN 15 ? ? 131.25 110.40 20.85  2.00 N 
+2 1 N  AAA ASN 15 ? ? CA AAA ASN 15 ? A CB  AAA ASN 15 ? A 93.95  110.60 -16.65 1.80 N 
+3 1 N  AAA ASN 15 ? ? CA AAA ASN 15 ? B CB  AAA ASN 15 ? B 121.66 110.60 11.06  1.80 N 
+4 1 NE AAA ARG 90 ? ? CZ AAA ARG 90 ? ? NH1 AAA ARG 90 ? ? 123.33 120.30 3.03   0.50 N 
+5 1 NE AAA ARG 90 ? ? CZ AAA ARG 90 ? ? NH2 AAA ARG 90 ? ? 114.10 120.30 -6.20  0.50 N 
+# 
+_pdbx_validate_peptide_omega.id               1 
+_pdbx_validate_peptide_omega.PDB_model_num    1 
+_pdbx_validate_peptide_omega.auth_comp_id_1   TYR 
+_pdbx_validate_peptide_omega.auth_asym_id_1   AAA 
+_pdbx_validate_peptide_omega.auth_seq_id_1    98 
+_pdbx_validate_peptide_omega.PDB_ins_code_1   ? 
+_pdbx_validate_peptide_omega.label_alt_id_1   A 
+_pdbx_validate_peptide_omega.auth_comp_id_2   PHE 
+_pdbx_validate_peptide_omega.auth_asym_id_2   AAA 
+_pdbx_validate_peptide_omega.auth_seq_id_2    99 
+_pdbx_validate_peptide_omega.PDB_ins_code_2   ? 
+_pdbx_validate_peptide_omega.label_alt_id_2   ? 
+_pdbx_validate_peptide_omega.omega            149.27 
+# 
+_pdbx_validate_planes.id              1 
+_pdbx_validate_planes.PDB_model_num   1 
+_pdbx_validate_planes.auth_comp_id    ARG 
+_pdbx_validate_planes.auth_asym_id    AAA 
+_pdbx_validate_planes.auth_seq_id     90 
+_pdbx_validate_planes.PDB_ins_code    ? 
+_pdbx_validate_planes.label_alt_id    ? 
+_pdbx_validate_planes.rmsd            0.104 
+_pdbx_validate_planes.type            'SIDE CHAIN' 
+# 
+_pdbx_entry_details.entry_id                 7QF3 
+_pdbx_entry_details.has_ligand_of_interest   Y 
+_pdbx_entry_details.compound_details         ? 
+_pdbx_entry_details.source_details           ? 
+_pdbx_entry_details.nonpolymer_details       ? 
+_pdbx_entry_details.sequence_details         ? 
+# 
+loop_
+_pdbx_unobs_or_zero_occ_residues.id 
+_pdbx_unobs_or_zero_occ_residues.PDB_model_num 
+_pdbx_unobs_or_zero_occ_residues.polymer_flag 
+_pdbx_unobs_or_zero_occ_residues.occupancy_flag 
+_pdbx_unobs_or_zero_occ_residues.auth_asym_id 
+_pdbx_unobs_or_zero_occ_residues.auth_comp_id 
+_pdbx_unobs_or_zero_occ_residues.auth_seq_id 
+_pdbx_unobs_or_zero_occ_residues.PDB_ins_code 
+_pdbx_unobs_or_zero_occ_residues.label_asym_id 
+_pdbx_unobs_or_zero_occ_residues.label_comp_id 
+_pdbx_unobs_or_zero_occ_residues.label_seq_id 
+1  1 Y 1 AAA ASP 117 ? A ASP 117 
+2  1 Y 1 AAA SER 118 ? A SER 118 
+3  1 Y 1 AAA THR 119 ? A THR 119 
+4  1 Y 1 AAA ARG 120 ? A ARG 120 
+5  1 Y 1 AAA THR 121 ? A THR 121 
+6  1 Y 1 AAA GLY 122 ? A GLY 122 
+7  1 Y 1 AAA HIS 123 ? A HIS 123 
+8  1 Y 1 AAA HIS 124 ? A HIS 124 
+9  1 Y 1 AAA HIS 125 ? A HIS 125 
+10 1 Y 1 AAA HIS 126 ? A HIS 126 
+11 1 Y 1 AAA HIS 127 ? A HIS 127 
+12 1 Y 1 AAA HIS 128 ? A HIS 128 
+# 
+loop_
+_chem_comp_atom.comp_id 
+_chem_comp_atom.atom_id 
+_chem_comp_atom.type_symbol 
+_chem_comp_atom.pdbx_aromatic_flag 
+_chem_comp_atom.pdbx_stereo_config 
+_chem_comp_atom.pdbx_ordinal 
+ALA N      N  N N 1   
+ALA CA     C  N S 2   
+ALA C      C  N N 3   
+ALA O      O  N N 4   
+ALA CB     C  N N 5   
+ALA OXT    O  N N 6   
+ALA H      H  N N 7   
+ALA H2     H  N N 8   
+ALA HA     H  N N 9   
+ALA HB1    H  N N 10  
+ALA HB2    H  N N 11  
+ALA HB3    H  N N 12  
+ALA HXT    H  N N 13  
+ARG N      N  N N 14  
+ARG CA     C  N S 15  
+ARG C      C  N N 16  
+ARG O      O  N N 17  
+ARG CB     C  N N 18  
+ARG CG     C  N N 19  
+ARG CD     C  N N 20  
+ARG NE     N  N N 21  
+ARG CZ     C  N N 22  
+ARG NH1    N  N N 23  
+ARG NH2    N  N N 24  
+ARG OXT    O  N N 25  
+ARG H      H  N N 26  
+ARG H2     H  N N 27  
+ARG HA     H  N N 28  
+ARG HB2    H  N N 29  
+ARG HB3    H  N N 30  
+ARG HG2    H  N N 31  
+ARG HG3    H  N N 32  
+ARG HD2    H  N N 33  
+ARG HD3    H  N N 34  
+ARG HE     H  N N 35  
+ARG HH11   H  N N 36  
+ARG HH12   H  N N 37  
+ARG HH21   H  N N 38  
+ARG HH22   H  N N 39  
+ARG HXT    H  N N 40  
+ASN N      N  N N 41  
+ASN CA     C  N S 42  
+ASN C      C  N N 43  
+ASN O      O  N N 44  
+ASN CB     C  N N 45  
+ASN CG     C  N N 46  
+ASN OD1    O  N N 47  
+ASN ND2    N  N N 48  
+ASN OXT    O  N N 49  
+ASN H      H  N N 50  
+ASN H2     H  N N 51  
+ASN HA     H  N N 52  
+ASN HB2    H  N N 53  
+ASN HB3    H  N N 54  
+ASN HD21   H  N N 55  
+ASN HD22   H  N N 56  
+ASN HXT    H  N N 57  
+ASP N      N  N N 58  
+ASP CA     C  N S 59  
+ASP C      C  N N 60  
+ASP O      O  N N 61  
+ASP CB     C  N N 62  
+ASP CG     C  N N 63  
+ASP OD1    O  N N 64  
+ASP OD2    O  N N 65  
+ASP OXT    O  N N 66  
+ASP H      H  N N 67  
+ASP H2     H  N N 68  
+ASP HA     H  N N 69  
+ASP HB2    H  N N 70  
+ASP HB3    H  N N 71  
+ASP HD2    H  N N 72  
+ASP HXT    H  N N 73  
+CL  CL     CL N N 74  
+CO  CO     CO N N 75  
+FMN N1     N  N N 76  
+FMN C2     C  N N 77  
+FMN O2     O  N N 78  
+FMN N3     N  N N 79  
+FMN C4     C  N N 80  
+FMN O4     O  N N 81  
+FMN C4A    C  N N 82  
+FMN N5     N  N N 83  
+FMN C5A    C  Y N 84  
+FMN C6     C  Y N 85  
+FMN C7     C  Y N 86  
+FMN C7M    C  N N 87  
+FMN C8     C  Y N 88  
+FMN C8M    C  N N 89  
+FMN C9     C  Y N 90  
+FMN C9A    C  Y N 91  
+FMN N10    N  N N 92  
+FMN C10    C  N N 93  
+FMN "C1'"  C  N N 94  
+FMN "C2'"  C  N S 95  
+FMN "O2'"  O  N N 96  
+FMN "C3'"  C  N S 97  
+FMN "O3'"  O  N N 98  
+FMN "C4'"  C  N R 99  
+FMN "O4'"  O  N N 100 
+FMN "C5'"  C  N N 101 
+FMN "O5'"  O  N N 102 
+FMN P      P  N N 103 
+FMN O1P    O  N N 104 
+FMN O2P    O  N N 105 
+FMN O3P    O  N N 106 
+FMN HN3    H  N N 107 
+FMN H6     H  N N 108 
+FMN HM71   H  N N 109 
+FMN HM72   H  N N 110 
+FMN HM73   H  N N 111 
+FMN HM81   H  N N 112 
+FMN HM82   H  N N 113 
+FMN HM83   H  N N 114 
+FMN H9     H  N N 115 
+FMN "H1'1" H  N N 116 
+FMN "H1'2" H  N N 117 
+FMN "H2'"  H  N N 118 
+FMN "HO2'" H  N N 119 
+FMN "H3'"  H  N N 120 
+FMN "HO3'" H  N N 121 
+FMN "H4'"  H  N N 122 
+FMN "HO4'" H  N N 123 
+FMN "H5'1" H  N N 124 
+FMN "H5'2" H  N N 125 
+FMN HOP2   H  N N 126 
+FMN HOP3   H  N N 127 
+GLN N      N  N N 128 
+GLN CA     C  N S 129 
+GLN C      C  N N 130 
+GLN O      O  N N 131 
+GLN CB     C  N N 132 
+GLN CG     C  N N 133 
+GLN CD     C  N N 134 
+GLN OE1    O  N N 135 
+GLN NE2    N  N N 136 
+GLN OXT    O  N N 137 
+GLN H      H  N N 138 
+GLN H2     H  N N 139 
+GLN HA     H  N N 140 
+GLN HB2    H  N N 141 
+GLN HB3    H  N N 142 
+GLN HG2    H  N N 143 
+GLN HG3    H  N N 144 
+GLN HE21   H  N N 145 
+GLN HE22   H  N N 146 
+GLN HXT    H  N N 147 
+GLU N      N  N N 148 
+GLU CA     C  N S 149 
+GLU C      C  N N 150 
+GLU O      O  N N 151 
+GLU CB     C  N N 152 
+GLU CG     C  N N 153 
+GLU CD     C  N N 154 
+GLU OE1    O  N N 155 
+GLU OE2    O  N N 156 
+GLU OXT    O  N N 157 
+GLU H      H  N N 158 
+GLU H2     H  N N 159 
+GLU HA     H  N N 160 
+GLU HB2    H  N N 161 
+GLU HB3    H  N N 162 
+GLU HG2    H  N N 163 
+GLU HG3    H  N N 164 
+GLU HE2    H  N N 165 
+GLU HXT    H  N N 166 
+GLY N      N  N N 167 
+GLY CA     C  N N 168 
+GLY C      C  N N 169 
+GLY O      O  N N 170 
+GLY OXT    O  N N 171 
+GLY H      H  N N 172 
+GLY H2     H  N N 173 
+GLY HA2    H  N N 174 
+GLY HA3    H  N N 175 
+GLY HXT    H  N N 176 
+HIS N      N  N N 177 
+HIS CA     C  N S 178 
+HIS C      C  N N 179 
+HIS O      O  N N 180 
+HIS CB     C  N N 181 
+HIS CG     C  Y N 182 
+HIS ND1    N  Y N 183 
+HIS CD2    C  Y N 184 
+HIS CE1    C  Y N 185 
+HIS NE2    N  Y N 186 
+HIS OXT    O  N N 187 
+HIS H      H  N N 188 
+HIS H2     H  N N 189 
+HIS HA     H  N N 190 
+HIS HB2    H  N N 191 
+HIS HB3    H  N N 192 
+HIS HD1    H  N N 193 
+HIS HD2    H  N N 194 
+HIS HE1    H  N N 195 
+HIS HE2    H  N N 196 
+HIS HXT    H  N N 197 
+HOH O      O  N N 198 
+HOH H1     H  N N 199 
+HOH H2     H  N N 200 
+ILE N      N  N N 201 
+ILE CA     C  N S 202 
+ILE C      C  N N 203 
+ILE O      O  N N 204 
+ILE CB     C  N S 205 
+ILE CG1    C  N N 206 
+ILE CG2    C  N N 207 
+ILE CD1    C  N N 208 
+ILE OXT    O  N N 209 
+ILE H      H  N N 210 
+ILE H2     H  N N 211 
+ILE HA     H  N N 212 
+ILE HB     H  N N 213 
+ILE HG12   H  N N 214 
+ILE HG13   H  N N 215 
+ILE HG21   H  N N 216 
+ILE HG22   H  N N 217 
+ILE HG23   H  N N 218 
+ILE HD11   H  N N 219 
+ILE HD12   H  N N 220 
+ILE HD13   H  N N 221 
+ILE HXT    H  N N 222 
+LEU N      N  N N 223 
+LEU CA     C  N S 224 
+LEU C      C  N N 225 
+LEU O      O  N N 226 
+LEU CB     C  N N 227 
+LEU CG     C  N N 228 
+LEU CD1    C  N N 229 
+LEU CD2    C  N N 230 
+LEU OXT    O  N N 231 
+LEU H      H  N N 232 
+LEU H2     H  N N 233 
+LEU HA     H  N N 234 
+LEU HB2    H  N N 235 
+LEU HB3    H  N N 236 
+LEU HG     H  N N 237 
+LEU HD11   H  N N 238 
+LEU HD12   H  N N 239 
+LEU HD13   H  N N 240 
+LEU HD21   H  N N 241 
+LEU HD22   H  N N 242 
+LEU HD23   H  N N 243 
+LEU HXT    H  N N 244 
+LYS N      N  N N 245 
+LYS CA     C  N S 246 
+LYS C      C  N N 247 
+LYS O      O  N N 248 
+LYS CB     C  N N 249 
+LYS CG     C  N N 250 
+LYS CD     C  N N 251 
+LYS CE     C  N N 252 
+LYS NZ     N  N N 253 
+LYS OXT    O  N N 254 
+LYS H      H  N N 255 
+LYS H2     H  N N 256 
+LYS HA     H  N N 257 
+LYS HB2    H  N N 258 
+LYS HB3    H  N N 259 
+LYS HG2    H  N N 260 
+LYS HG3    H  N N 261 
+LYS HD2    H  N N 262 
+LYS HD3    H  N N 263 
+LYS HE2    H  N N 264 
+LYS HE3    H  N N 265 
+LYS HZ1    H  N N 266 
+LYS HZ2    H  N N 267 
+LYS HZ3    H  N N 268 
+LYS HXT    H  N N 269 
+MET N      N  N N 270 
+MET CA     C  N S 271 
+MET C      C  N N 272 
+MET O      O  N N 273 
+MET CB     C  N N 274 
+MET CG     C  N N 275 
+MET SD     S  N N 276 
+MET CE     C  N N 277 
+MET OXT    O  N N 278 
+MET H      H  N N 279 
+MET H2     H  N N 280 
+MET HA     H  N N 281 
+MET HB2    H  N N 282 
+MET HB3    H  N N 283 
+MET HG2    H  N N 284 
+MET HG3    H  N N 285 
+MET HE1    H  N N 286 
+MET HE2    H  N N 287 
+MET HE3    H  N N 288 
+MET HXT    H  N N 289 
+MG  MG     MG N N 290 
+PHE N      N  N N 291 
+PHE CA     C  N S 292 
+PHE C      C  N N 293 
+PHE O      O  N N 294 
+PHE CB     C  N N 295 
+PHE CG     C  Y N 296 
+PHE CD1    C  Y N 297 
+PHE CD2    C  Y N 298 
+PHE CE1    C  Y N 299 
+PHE CE2    C  Y N 300 
+PHE CZ     C  Y N 301 
+PHE OXT    O  N N 302 
+PHE H      H  N N 303 
+PHE H2     H  N N 304 
+PHE HA     H  N N 305 
+PHE HB2    H  N N 306 
+PHE HB3    H  N N 307 
+PHE HD1    H  N N 308 
+PHE HD2    H  N N 309 
+PHE HE1    H  N N 310 
+PHE HE2    H  N N 311 
+PHE HZ     H  N N 312 
+PHE HXT    H  N N 313 
+PRO N      N  N N 314 
+PRO CA     C  N S 315 
+PRO C      C  N N 316 
+PRO O      O  N N 317 
+PRO CB     C  N N 318 
+PRO CG     C  N N 319 
+PRO CD     C  N N 320 
+PRO OXT    O  N N 321 
+PRO H      H  N N 322 
+PRO HA     H  N N 323 
+PRO HB2    H  N N 324 
+PRO HB3    H  N N 325 
+PRO HG2    H  N N 326 
+PRO HG3    H  N N 327 
+PRO HD2    H  N N 328 
+PRO HD3    H  N N 329 
+PRO HXT    H  N N 330 
+SER N      N  N N 331 
+SER CA     C  N S 332 
+SER C      C  N N 333 
+SER O      O  N N 334 
+SER CB     C  N N 335 
+SER OG     O  N N 336 
+SER OXT    O  N N 337 
+SER H      H  N N 338 
+SER H2     H  N N 339 
+SER HA     H  N N 340 
+SER HB2    H  N N 341 
+SER HB3    H  N N 342 
+SER HG     H  N N 343 
+SER HXT    H  N N 344 
+THR N      N  N N 345 
+THR CA     C  N S 346 
+THR C      C  N N 347 
+THR O      O  N N 348 
+THR CB     C  N R 349 
+THR OG1    O  N N 350 
+THR CG2    C  N N 351 
+THR OXT    O  N N 352 
+THR H      H  N N 353 
+THR H2     H  N N 354 
+THR HA     H  N N 355 
+THR HB     H  N N 356 
+THR HG1    H  N N 357 
+THR HG21   H  N N 358 
+THR HG22   H  N N 359 
+THR HG23   H  N N 360 
+THR HXT    H  N N 361 
+TRP N      N  N N 362 
+TRP CA     C  N S 363 
+TRP C      C  N N 364 
+TRP O      O  N N 365 
+TRP CB     C  N N 366 
+TRP CG     C  Y N 367 
+TRP CD1    C  Y N 368 
+TRP CD2    C  Y N 369 
+TRP NE1    N  Y N 370 
+TRP CE2    C  Y N 371 
+TRP CE3    C  Y N 372 
+TRP CZ2    C  Y N 373 
+TRP CZ3    C  Y N 374 
+TRP CH2    C  Y N 375 
+TRP OXT    O  N N 376 
+TRP H      H  N N 377 
+TRP H2     H  N N 378 
+TRP HA     H  N N 379 
+TRP HB2    H  N N 380 
+TRP HB3    H  N N 381 
+TRP HD1    H  N N 382 
+TRP HE1    H  N N 383 
+TRP HE3    H  N N 384 
+TRP HZ2    H  N N 385 
+TRP HZ3    H  N N 386 
+TRP HH2    H  N N 387 
+TRP HXT    H  N N 388 
+TYR N      N  N N 389 
+TYR CA     C  N S 390 
+TYR C      C  N N 391 
+TYR O      O  N N 392 
+TYR CB     C  N N 393 
+TYR CG     C  Y N 394 
+TYR CD1    C  Y N 395 
+TYR CD2    C  Y N 396 
+TYR CE1    C  Y N 397 
+TYR CE2    C  Y N 398 
+TYR CZ     C  Y N 399 
+TYR OH     O  N N 400 
+TYR OXT    O  N N 401 
+TYR H      H  N N 402 
+TYR H2     H  N N 403 
+TYR HA     H  N N 404 
+TYR HB2    H  N N 405 
+TYR HB3    H  N N 406 
+TYR HD1    H  N N 407 
+TYR HD2    H  N N 408 
+TYR HE1    H  N N 409 
+TYR HE2    H  N N 410 
+TYR HH     H  N N 411 
+TYR HXT    H  N N 412 
+VAL N      N  N N 413 
+VAL CA     C  N S 414 
+VAL C      C  N N 415 
+VAL O      O  N N 416 
+VAL CB     C  N N 417 
+VAL CG1    C  N N 418 
+VAL CG2    C  N N 419 
+VAL OXT    O  N N 420 
+VAL H      H  N N 421 
+VAL H2     H  N N 422 
+VAL HA     H  N N 423 
+VAL HB     H  N N 424 
+VAL HG11   H  N N 425 
+VAL HG12   H  N N 426 
+VAL HG13   H  N N 427 
+VAL HG21   H  N N 428 
+VAL HG22   H  N N 429 
+VAL HG23   H  N N 430 
+VAL HXT    H  N N 431 
+# 
+loop_
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+_chem_comp_bond.pdbx_stereo_config 
+_chem_comp_bond.pdbx_ordinal 
+ALA N     CA     sing N N 1   
+ALA N     H      sing N N 2   
+ALA N     H2     sing N N 3   
+ALA CA    C      sing N N 4   
+ALA CA    CB     sing N N 5   
+ALA CA    HA     sing N N 6   
+ALA C     O      doub N N 7   
+ALA C     OXT    sing N N 8   
+ALA CB    HB1    sing N N 9   
+ALA CB    HB2    sing N N 10  
+ALA CB    HB3    sing N N 11  
+ALA OXT   HXT    sing N N 12  
+ARG N     CA     sing N N 13  
+ARG N     H      sing N N 14  
+ARG N     H2     sing N N 15  
+ARG CA    C      sing N N 16  
+ARG CA    CB     sing N N 17  
+ARG CA    HA     sing N N 18  
+ARG C     O      doub N N 19  
+ARG C     OXT    sing N N 20  
+ARG CB    CG     sing N N 21  
+ARG CB    HB2    sing N N 22  
+ARG CB    HB3    sing N N 23  
+ARG CG    CD     sing N N 24  
+ARG CG    HG2    sing N N 25  
+ARG CG    HG3    sing N N 26  
+ARG CD    NE     sing N N 27  
+ARG CD    HD2    sing N N 28  
+ARG CD    HD3    sing N N 29  
+ARG NE    CZ     sing N N 30  
+ARG NE    HE     sing N N 31  
+ARG CZ    NH1    sing N N 32  
+ARG CZ    NH2    doub N N 33  
+ARG NH1   HH11   sing N N 34  
+ARG NH1   HH12   sing N N 35  
+ARG NH2   HH21   sing N N 36  
+ARG NH2   HH22   sing N N 37  
+ARG OXT   HXT    sing N N 38  
+ASN N     CA     sing N N 39  
+ASN N     H      sing N N 40  
+ASN N     H2     sing N N 41  
+ASN CA    C      sing N N 42  
+ASN CA    CB     sing N N 43  
+ASN CA    HA     sing N N 44  
+ASN C     O      doub N N 45  
+ASN C     OXT    sing N N 46  
+ASN CB    CG     sing N N 47  
+ASN CB    HB2    sing N N 48  
+ASN CB    HB3    sing N N 49  
+ASN CG    OD1    doub N N 50  
+ASN CG    ND2    sing N N 51  
+ASN ND2   HD21   sing N N 52  
+ASN ND2   HD22   sing N N 53  
+ASN OXT   HXT    sing N N 54  
+ASP N     CA     sing N N 55  
+ASP N     H      sing N N 56  
+ASP N     H2     sing N N 57  
+ASP CA    C      sing N N 58  
+ASP CA    CB     sing N N 59  
+ASP CA    HA     sing N N 60  
+ASP C     O      doub N N 61  
+ASP C     OXT    sing N N 62  
+ASP CB    CG     sing N N 63  
+ASP CB    HB2    sing N N 64  
+ASP CB    HB3    sing N N 65  
+ASP CG    OD1    doub N N 66  
+ASP CG    OD2    sing N N 67  
+ASP OD2   HD2    sing N N 68  
+ASP OXT   HXT    sing N N 69  
+FMN N1    C2     sing N N 70  
+FMN N1    C10    doub N N 71  
+FMN C2    O2     doub N N 72  
+FMN C2    N3     sing N N 73  
+FMN N3    C4     sing N N 74  
+FMN N3    HN3    sing N N 75  
+FMN C4    O4     doub N N 76  
+FMN C4    C4A    sing N N 77  
+FMN C4A   N5     doub N N 78  
+FMN C4A   C10    sing N N 79  
+FMN N5    C5A    sing N N 80  
+FMN C5A   C6     doub Y N 81  
+FMN C5A   C9A    sing Y N 82  
+FMN C6    C7     sing Y N 83  
+FMN C6    H6     sing N N 84  
+FMN C7    C7M    sing N N 85  
+FMN C7    C8     doub Y N 86  
+FMN C7M   HM71   sing N N 87  
+FMN C7M   HM72   sing N N 88  
+FMN C7M   HM73   sing N N 89  
+FMN C8    C8M    sing N N 90  
+FMN C8    C9     sing Y N 91  
+FMN C8M   HM81   sing N N 92  
+FMN C8M   HM82   sing N N 93  
+FMN C8M   HM83   sing N N 94  
+FMN C9    C9A    doub Y N 95  
+FMN C9    H9     sing N N 96  
+FMN C9A   N10    sing N N 97  
+FMN N10   C10    sing N N 98  
+FMN N10   "C1'"  sing N N 99  
+FMN "C1'" "C2'"  sing N N 100 
+FMN "C1'" "H1'1" sing N N 101 
+FMN "C1'" "H1'2" sing N N 102 
+FMN "C2'" "O2'"  sing N N 103 
+FMN "C2'" "C3'"  sing N N 104 
+FMN "C2'" "H2'"  sing N N 105 
+FMN "O2'" "HO2'" sing N N 106 
+FMN "C3'" "O3'"  sing N N 107 
+FMN "C3'" "C4'"  sing N N 108 
+FMN "C3'" "H3'"  sing N N 109 
+FMN "O3'" "HO3'" sing N N 110 
+FMN "C4'" "O4'"  sing N N 111 
+FMN "C4'" "C5'"  sing N N 112 
+FMN "C4'" "H4'"  sing N N 113 
+FMN "O4'" "HO4'" sing N N 114 
+FMN "C5'" "O5'"  sing N N 115 
+FMN "C5'" "H5'1" sing N N 116 
+FMN "C5'" "H5'2" sing N N 117 
+FMN "O5'" P      sing N N 118 
+FMN P     O1P    doub N N 119 
+FMN P     O2P    sing N N 120 
+FMN P     O3P    sing N N 121 
+FMN O2P   HOP2   sing N N 122 
+FMN O3P   HOP3   sing N N 123 
+GLN N     CA     sing N N 124 
+GLN N     H      sing N N 125 
+GLN N     H2     sing N N 126 
+GLN CA    C      sing N N 127 
+GLN CA    CB     sing N N 128 
+GLN CA    HA     sing N N 129 
+GLN C     O      doub N N 130 
+GLN C     OXT    sing N N 131 
+GLN CB    CG     sing N N 132 
+GLN CB    HB2    sing N N 133 
+GLN CB    HB3    sing N N 134 
+GLN CG    CD     sing N N 135 
+GLN CG    HG2    sing N N 136 
+GLN CG    HG3    sing N N 137 
+GLN CD    OE1    doub N N 138 
+GLN CD    NE2    sing N N 139 
+GLN NE2   HE21   sing N N 140 
+GLN NE2   HE22   sing N N 141 
+GLN OXT   HXT    sing N N 142 
+GLU N     CA     sing N N 143 
+GLU N     H      sing N N 144 
+GLU N     H2     sing N N 145 
+GLU CA    C      sing N N 146 
+GLU CA    CB     sing N N 147 
+GLU CA    HA     sing N N 148 
+GLU C     O      doub N N 149 
+GLU C     OXT    sing N N 150 
+GLU CB    CG     sing N N 151 
+GLU CB    HB2    sing N N 152 
+GLU CB    HB3    sing N N 153 
+GLU CG    CD     sing N N 154 
+GLU CG    HG2    sing N N 155 
+GLU CG    HG3    sing N N 156 
+GLU CD    OE1    doub N N 157 
+GLU CD    OE2    sing N N 158 
+GLU OE2   HE2    sing N N 159 
+GLU OXT   HXT    sing N N 160 
+GLY N     CA     sing N N 161 
+GLY N     H      sing N N 162 
+GLY N     H2     sing N N 163 
+GLY CA    C      sing N N 164 
+GLY CA    HA2    sing N N 165 
+GLY CA    HA3    sing N N 166 
+GLY C     O      doub N N 167 
+GLY C     OXT    sing N N 168 
+GLY OXT   HXT    sing N N 169 
+HIS N     CA     sing N N 170 
+HIS N     H      sing N N 171 
+HIS N     H2     sing N N 172 
+HIS CA    C      sing N N 173 
+HIS CA    CB     sing N N 174 
+HIS CA    HA     sing N N 175 
+HIS C     O      doub N N 176 
+HIS C     OXT    sing N N 177 
+HIS CB    CG     sing N N 178 
+HIS CB    HB2    sing N N 179 
+HIS CB    HB3    sing N N 180 
+HIS CG    ND1    sing Y N 181 
+HIS CG    CD2    doub Y N 182 
+HIS ND1   CE1    doub Y N 183 
+HIS ND1   HD1    sing N N 184 
+HIS CD2   NE2    sing Y N 185 
+HIS CD2   HD2    sing N N 186 
+HIS CE1   NE2    sing Y N 187 
+HIS CE1   HE1    sing N N 188 
+HIS NE2   HE2    sing N N 189 
+HIS OXT   HXT    sing N N 190 
+HOH O     H1     sing N N 191 
+HOH O     H2     sing N N 192 
+ILE N     CA     sing N N 193 
+ILE N     H      sing N N 194 
+ILE N     H2     sing N N 195 
+ILE CA    C      sing N N 196 
+ILE CA    CB     sing N N 197 
+ILE CA    HA     sing N N 198 
+ILE C     O      doub N N 199 
+ILE C     OXT    sing N N 200 
+ILE CB    CG1    sing N N 201 
+ILE CB    CG2    sing N N 202 
+ILE CB    HB     sing N N 203 
+ILE CG1   CD1    sing N N 204 
+ILE CG1   HG12   sing N N 205 
+ILE CG1   HG13   sing N N 206 
+ILE CG2   HG21   sing N N 207 
+ILE CG2   HG22   sing N N 208 
+ILE CG2   HG23   sing N N 209 
+ILE CD1   HD11   sing N N 210 
+ILE CD1   HD12   sing N N 211 
+ILE CD1   HD13   sing N N 212 
+ILE OXT   HXT    sing N N 213 
+LEU N     CA     sing N N 214 
+LEU N     H      sing N N 215 
+LEU N     H2     sing N N 216 
+LEU CA    C      sing N N 217 
+LEU CA    CB     sing N N 218 
+LEU CA    HA     sing N N 219 
+LEU C     O      doub N N 220 
+LEU C     OXT    sing N N 221 
+LEU CB    CG     sing N N 222 
+LEU CB    HB2    sing N N 223 
+LEU CB    HB3    sing N N 224 
+LEU CG    CD1    sing N N 225 
+LEU CG    CD2    sing N N 226 
+LEU CG    HG     sing N N 227 
+LEU CD1   HD11   sing N N 228 
+LEU CD1   HD12   sing N N 229 
+LEU CD1   HD13   sing N N 230 
+LEU CD2   HD21   sing N N 231 
+LEU CD2   HD22   sing N N 232 
+LEU CD2   HD23   sing N N 233 
+LEU OXT   HXT    sing N N 234 
+LYS N     CA     sing N N 235 
+LYS N     H      sing N N 236 
+LYS N     H2     sing N N 237 
+LYS CA    C      sing N N 238 
+LYS CA    CB     sing N N 239 
+LYS CA    HA     sing N N 240 
+LYS C     O      doub N N 241 
+LYS C     OXT    sing N N 242 
+LYS CB    CG     sing N N 243 
+LYS CB    HB2    sing N N 244 
+LYS CB    HB3    sing N N 245 
+LYS CG    CD     sing N N 246 
+LYS CG    HG2    sing N N 247 
+LYS CG    HG3    sing N N 248 
+LYS CD    CE     sing N N 249 
+LYS CD    HD2    sing N N 250 
+LYS CD    HD3    sing N N 251 
+LYS CE    NZ     sing N N 252 
+LYS CE    HE2    sing N N 253 
+LYS CE    HE3    sing N N 254 
+LYS NZ    HZ1    sing N N 255 
+LYS NZ    HZ2    sing N N 256 
+LYS NZ    HZ3    sing N N 257 
+LYS OXT   HXT    sing N N 258 
+MET N     CA     sing N N 259 
+MET N     H      sing N N 260 
+MET N     H2     sing N N 261 
+MET CA    C      sing N N 262 
+MET CA    CB     sing N N 263 
+MET CA    HA     sing N N 264 
+MET C     O      doub N N 265 
+MET C     OXT    sing N N 266 
+MET CB    CG     sing N N 267 
+MET CB    HB2    sing N N 268 
+MET CB    HB3    sing N N 269 
+MET CG    SD     sing N N 270 
+MET CG    HG2    sing N N 271 
+MET CG    HG3    sing N N 272 
+MET SD    CE     sing N N 273 
+MET CE    HE1    sing N N 274 
+MET CE    HE2    sing N N 275 
+MET CE    HE3    sing N N 276 
+MET OXT   HXT    sing N N 277 
+PHE N     CA     sing N N 278 
+PHE N     H      sing N N 279 
+PHE N     H2     sing N N 280 
+PHE CA    C      sing N N 281 
+PHE CA    CB     sing N N 282 
+PHE CA    HA     sing N N 283 
+PHE C     O      doub N N 284 
+PHE C     OXT    sing N N 285 
+PHE CB    CG     sing N N 286 
+PHE CB    HB2    sing N N 287 
+PHE CB    HB3    sing N N 288 
+PHE CG    CD1    doub Y N 289 
+PHE CG    CD2    sing Y N 290 
+PHE CD1   CE1    sing Y N 291 
+PHE CD1   HD1    sing N N 292 
+PHE CD2   CE2    doub Y N 293 
+PHE CD2   HD2    sing N N 294 
+PHE CE1   CZ     doub Y N 295 
+PHE CE1   HE1    sing N N 296 
+PHE CE2   CZ     sing Y N 297 
+PHE CE2   HE2    sing N N 298 
+PHE CZ    HZ     sing N N 299 
+PHE OXT   HXT    sing N N 300 
+PRO N     CA     sing N N 301 
+PRO N     CD     sing N N 302 
+PRO N     H      sing N N 303 
+PRO CA    C      sing N N 304 
+PRO CA    CB     sing N N 305 
+PRO CA    HA     sing N N 306 
+PRO C     O      doub N N 307 
+PRO C     OXT    sing N N 308 
+PRO CB    CG     sing N N 309 
+PRO CB    HB2    sing N N 310 
+PRO CB    HB3    sing N N 311 
+PRO CG    CD     sing N N 312 
+PRO CG    HG2    sing N N 313 
+PRO CG    HG3    sing N N 314 
+PRO CD    HD2    sing N N 315 
+PRO CD    HD3    sing N N 316 
+PRO OXT   HXT    sing N N 317 
+SER N     CA     sing N N 318 
+SER N     H      sing N N 319 
+SER N     H2     sing N N 320 
+SER CA    C      sing N N 321 
+SER CA    CB     sing N N 322 
+SER CA    HA     sing N N 323 
+SER C     O      doub N N 324 
+SER C     OXT    sing N N 325 
+SER CB    OG     sing N N 326 
+SER CB    HB2    sing N N 327 
+SER CB    HB3    sing N N 328 
+SER OG    HG     sing N N 329 
+SER OXT   HXT    sing N N 330 
+THR N     CA     sing N N 331 
+THR N     H      sing N N 332 
+THR N     H2     sing N N 333 
+THR CA    C      sing N N 334 
+THR CA    CB     sing N N 335 
+THR CA    HA     sing N N 336 
+THR C     O      doub N N 337 
+THR C     OXT    sing N N 338 
+THR CB    OG1    sing N N 339 
+THR CB    CG2    sing N N 340 
+THR CB    HB     sing N N 341 
+THR OG1   HG1    sing N N 342 
+THR CG2   HG21   sing N N 343 
+THR CG2   HG22   sing N N 344 
+THR CG2   HG23   sing N N 345 
+THR OXT   HXT    sing N N 346 
+TRP N     CA     sing N N 347 
+TRP N     H      sing N N 348 
+TRP N     H2     sing N N 349 
+TRP CA    C      sing N N 350 
+TRP CA    CB     sing N N 351 
+TRP CA    HA     sing N N 352 
+TRP C     O      doub N N 353 
+TRP C     OXT    sing N N 354 
+TRP CB    CG     sing N N 355 
+TRP CB    HB2    sing N N 356 
+TRP CB    HB3    sing N N 357 
+TRP CG    CD1    doub Y N 358 
+TRP CG    CD2    sing Y N 359 
+TRP CD1   NE1    sing Y N 360 
+TRP CD1   HD1    sing N N 361 
+TRP CD2   CE2    doub Y N 362 
+TRP CD2   CE3    sing Y N 363 
+TRP NE1   CE2    sing Y N 364 
+TRP NE1   HE1    sing N N 365 
+TRP CE2   CZ2    sing Y N 366 
+TRP CE3   CZ3    doub Y N 367 
+TRP CE3   HE3    sing N N 368 
+TRP CZ2   CH2    doub Y N 369 
+TRP CZ2   HZ2    sing N N 370 
+TRP CZ3   CH2    sing Y N 371 
+TRP CZ3   HZ3    sing N N 372 
+TRP CH2   HH2    sing N N 373 
+TRP OXT   HXT    sing N N 374 
+TYR N     CA     sing N N 375 
+TYR N     H      sing N N 376 
+TYR N     H2     sing N N 377 
+TYR CA    C      sing N N 378 
+TYR CA    CB     sing N N 379 
+TYR CA    HA     sing N N 380 
+TYR C     O      doub N N 381 
+TYR C     OXT    sing N N 382 
+TYR CB    CG     sing N N 383 
+TYR CB    HB2    sing N N 384 
+TYR CB    HB3    sing N N 385 
+TYR CG    CD1    doub Y N 386 
+TYR CG    CD2    sing Y N 387 
+TYR CD1   CE1    sing Y N 388 
+TYR CD1   HD1    sing N N 389 
+TYR CD2   CE2    doub Y N 390 
+TYR CD2   HD2    sing N N 391 
+TYR CE1   CZ     doub Y N 392 
+TYR CE1   HE1    sing N N 393 
+TYR CE2   CZ     sing Y N 394 
+TYR CE2   HE2    sing N N 395 
+TYR CZ    OH     sing N N 396 
+TYR OH    HH     sing N N 397 
+TYR OXT   HXT    sing N N 398 
+VAL N     CA     sing N N 399 
+VAL N     H      sing N N 400 
+VAL N     H2     sing N N 401 
+VAL CA    C      sing N N 402 
+VAL CA    CB     sing N N 403 
+VAL CA    HA     sing N N 404 
+VAL C     O      doub N N 405 
+VAL C     OXT    sing N N 406 
+VAL CB    CG1    sing N N 407 
+VAL CB    CG2    sing N N 408 
+VAL CB    HB     sing N N 409 
+VAL CG1   HG11   sing N N 410 
+VAL CG1   HG12   sing N N 411 
+VAL CG1   HG13   sing N N 412 
+VAL CG2   HG21   sing N N 413 
+VAL CG2   HG22   sing N N 414 
+VAL CG2   HG23   sing N N 415 
+VAL OXT   HXT    sing N N 416 
+# 
+_pdbx_audit_support.funding_organization   'Agence Nationale de la Recherche (ANR)' 
+_pdbx_audit_support.country                France 
+_pdbx_audit_support.grant_number           ANR-11-JSV5-0009 
+_pdbx_audit_support.ordinal                1 
+# 
+_pdbx_entity_instance_feature.ordinal        1 
+_pdbx_entity_instance_feature.comp_id        FMN 
+_pdbx_entity_instance_feature.asym_id        ? 
+_pdbx_entity_instance_feature.seq_num        ? 
+_pdbx_entity_instance_feature.auth_comp_id   FMN 
+_pdbx_entity_instance_feature.auth_asym_id   ? 
+_pdbx_entity_instance_feature.auth_seq_num   ? 
+_pdbx_entity_instance_feature.feature_type   'SUBJECT OF INVESTIGATION' 
+_pdbx_entity_instance_feature.details        ? 
+# 
+_pdbx_initial_refinement_model.id               1 
+_pdbx_initial_refinement_model.entity_id_list   ? 
+_pdbx_initial_refinement_model.type             'experimental model' 
+_pdbx_initial_refinement_model.source_name      PDB 
+_pdbx_initial_refinement_model.accession_code   6GPU 
+_pdbx_initial_refinement_model.details          ? 
+# 
+_atom_sites.entry_id                    7QF3 
+_atom_sites.Cartn_transf_matrix[1][1]   ? 
+_atom_sites.Cartn_transf_matrix[1][2]   ? 
+_atom_sites.Cartn_transf_matrix[1][3]   ? 
+_atom_sites.Cartn_transf_matrix[2][1]   ? 
+_atom_sites.Cartn_transf_matrix[2][2]   ? 
+_atom_sites.Cartn_transf_matrix[2][3]   ? 
+_atom_sites.Cartn_transf_matrix[3][1]   ? 
+_atom_sites.Cartn_transf_matrix[3][2]   ? 
+_atom_sites.Cartn_transf_matrix[3][3]   ? 
+_atom_sites.Cartn_transf_vector[1]      ? 
+_atom_sites.Cartn_transf_vector[2]      ? 
+_atom_sites.Cartn_transf_vector[3]      ? 
+_atom_sites.fract_transf_matrix[1][1]   0.025031 
+_atom_sites.fract_transf_matrix[1][2]   0.000000 
+_atom_sites.fract_transf_matrix[1][3]   0.000000 
+_atom_sites.fract_transf_matrix[2][1]   0.000000 
+_atom_sites.fract_transf_matrix[2][2]   0.025031 
+_atom_sites.fract_transf_matrix[2][3]   0.000000 
+_atom_sites.fract_transf_matrix[3][1]   0.000000 
+_atom_sites.fract_transf_matrix[3][2]   0.000000 
+_atom_sites.fract_transf_matrix[3][3]   0.007486 
+_atom_sites.fract_transf_vector[1]      0.00000 
+_atom_sites.fract_transf_vector[2]      0.00000 
+_atom_sites.fract_transf_vector[3]      0.00000 
+_atom_sites.solution_primary            ? 
+_atom_sites.solution_secondary          ? 
+_atom_sites.solution_hydrogens          ? 
+_atom_sites.special_details             ? 
+# 
+loop_
+_atom_type.symbol 
+_atom_type.pdbx_scat_Z 
+_atom_type.pdbx_N_electrons 
+_atom_type.scat_Cromer_Mann_a1 
+_atom_type.scat_Cromer_Mann_b1 
+_atom_type.scat_Cromer_Mann_a2 
+_atom_type.scat_Cromer_Mann_b2 
+_atom_type.scat_Cromer_Mann_a3 
+_atom_type.scat_Cromer_Mann_b3 
+_atom_type.scat_Cromer_Mann_a4 
+_atom_type.scat_Cromer_Mann_b4 
+_atom_type.scat_Cromer_Mann_c 
+C  6  6  2.310  20.844 1.020 10.208 1.589 0.569  0.865 51.651 0.216   
+CL 17 17 11.460 0.010  7.196 1.166  6.255 18.519 1.645 47.778 -9.359  
+CO 27 27 12.289 4.279  7.344 0.278  4.005 13.536 2.350 71.169 1.225   
+H  1  1  0.493  10.511 0.323 26.126 0.140 3.142  0.041 57.800 0.003   
+MG 12 12 5.427  2.828  2.176 79.261 1.228 0.381  2.310 7.194  0.928   
+N  7  7  12.222 0.006  3.135 9.893  2.014 28.997 1.167 0.583  -11.538 
+O  8  8  3.049  13.277 2.287 5.701  1.546 0.324  0.867 32.909 0.251   
+P  15 15 6.435  1.907  4.179 27.157 1.780 0.526  1.491 68.164 1.256   
+S  16 16 6.905  1.468  5.203 22.215 1.438 0.254  1.586 56.172 1.036   
+# 
+loop_
+_atom_site.group_PDB 
+_atom_site.id 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.occupancy 
+_atom_site.B_iso_or_equiv 
+_atom_site.pdbx_formal_charge 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.pdbx_PDB_model_num 
+_atom_site.calc_flag 
+ATOM   1    N  N     . MET A 1 1   ? 9.622   -8.096  -29.139 1.000 20.995 0 1   MET AAA N     1 ? 
+ATOM   2    C  CA    . MET A 1 1   ? 9.217   -6.776  -28.827 1.000 19.689 0 1   MET AAA CA    1 ? 
+ATOM   3    C  C     . MET A 1 1   ? 10.229  -6.187  -27.824 1.000 18.798 0 1   MET AAA C     1 ? 
+ATOM   4    O  O     . MET A 1 1   ? 10.982  -6.969  -27.166 1.000 20.207 0 1   MET AAA O     1 ? 
+ATOM   5    C  CB    . MET A 1 1   ? 7.835   -6.737  -28.149 1.000 23.439 0 1   MET AAA CB    1 ? 
+ATOM   6    C  CG    . MET A 1 1   ? 6.600   -7.123  -29.020 1.000 29.216 0 1   MET AAA CG    1 ? 
+ATOM   7    S  SD    . MET A 1 1   ? 5.071   -7.065  -28.010 1.000 34.061 0 1   MET AAA SD    1 ? 
+ATOM   8    C  CE    . MET A 1 1   ? 5.861   -6.293  -26.565 1.000 34.396 0 1   MET AAA CE    1 ? 
+ATOM   9    N  N     . GLU A 1 2   ? 10.279  -4.869  -27.676 1.000 18.619 0 2   GLU AAA N     1 ? 
+ATOM   10   C  CA    . GLU A 1 2   ? 11.136  -4.253  -26.616 1.000 17.758 0 2   GLU AAA CA    1 ? 
+ATOM   11   C  C     . GLU A 1 2   ? 10.532  -4.643  -25.276 1.000 14.409 0 2   GLU AAA C     1 ? 
+ATOM   12   O  O     . GLU A 1 2   ? 9.384   -5.178  -25.233 1.000 17.605 0 2   GLU AAA O     1 ? 
+ATOM   13   C  CB    . GLU A 1 2   ? 11.149  -2.732  -26.684 1.000 21.758 0 2   GLU AAA CB    1 ? 
+ATOM   14   C  CG    . GLU A 1 2   ? 11.677  -2.166  -27.998 1.000 25.258 0 2   GLU AAA CG    1 ? 
+ATOM   15   C  CD    . GLU A 1 2   ? 11.354  -0.709  -28.277 1.000 32.332 0 2   GLU AAA CD    1 ? 
+ATOM   16   O  OE1   . GLU A 1 2   ? 10.397  -0.427  -29.075 1.000 46.966 0 2   GLU AAA OE1   1 ? 
+ATOM   17   O  OE2   . GLU A 1 2   ? 12.032  0.140   -27.685 1.000 59.639 0 2   GLU AAA OE2   1 ? 
+ATOM   18   N  N     . LYS A 1 3   ? 11.359  -4.550  -24.224 1.000 17.574 0 3   LYS AAA N     1 ? 
+ATOM   19   C  CA    . LYS A 1 3   ? 10.931  -5.034  -22.912 1.000 12.373 0 3   LYS AAA CA    1 ? 
+ATOM   20   C  C     . LYS A 1 3   ? 9.632   -4.357  -22.540 1.000 10.554 0 3   LYS AAA C     1 ? 
+ATOM   21   O  O     . LYS A 1 3   ? 9.554   -3.125  -22.597 1.000 12.430 0 3   LYS AAA O     1 ? 
+ATOM   22   C  CB    . LYS A 1 3   ? 11.981  -4.862  -21.824 1.000 15.414 0 3   LYS AAA CB    1 ? 
+ATOM   23   C  CG    . LYS A 1 3   ? 11.775  -5.654  -20.550 1.000 21.358 0 3   LYS AAA CG    1 ? 
+ATOM   24   C  CD    . LYS A 1 3   ? 13.070  -5.617  -19.704 1.000 39.044 0 3   LYS AAA CD    1 ? 
+ATOM   25   C  CE    . LYS A 1 3   ? 12.917  -6.114  -18.279 1.000 43.030 0 3   LYS AAA CE    1 ? 
+ATOM   26   N  NZ    . LYS A 1 3   ? 13.735  -7.320  -17.983 1.000 47.813 0 3   LYS AAA NZ    1 ? 
+ATOM   27   N  N     . SER A 1 4   ? 8.675   -5.152  -22.113 1.000 10.240 0 4   SER AAA N     1 ? 
+ATOM   28   C  CA    . SER A 1 4   ? 7.422   -4.638  -21.589 1.000 8.871  0 4   SER AAA CA    1 ? 
+ATOM   29   C  C     . SER A 1 4   ? 7.557   -4.436  -20.107 1.000 8.607  0 4   SER AAA C     1 ? 
+ATOM   30   O  O     . SER A 1 4   ? 7.775   -5.406  -19.365 1.000 9.360  0 4   SER AAA O     1 ? 
+ATOM   31   C  CB    . SER A 1 4   ? 6.291   -5.602  -21.889 1.000 9.459  0 4   SER AAA CB    1 ? 
+ATOM   32   O  OG    . SER A 1 4   ? 5.064   -5.119  -21.372 1.000 10.146 0 4   SER AAA OG    1 ? 
+ATOM   33   N  N     . PHE A 1 5   ? 7.350   -3.211  -19.646 1.000 8.548  0 5   PHE AAA N     1 ? 
+ATOM   34   C  CA    . PHE A 1 5   ? 7.295   -2.949  -18.229 1.000 8.691  0 5   PHE AAA CA    1 ? 
+ATOM   35   C  C     . PHE A 1 5   ? 6.554   -1.664  -17.975 1.000 7.964  0 5   PHE AAA C     1 ? 
+ATOM   36   O  O     . PHE A 1 5   ? 6.454   -0.785  -18.818 1.000 9.039  0 5   PHE AAA O     1 ? 
+ATOM   37   C  CB    . PHE A 1 5   ? 8.683   -2.920  -17.576 1.000 9.228  0 5   PHE AAA CB    1 ? 
+ATOM   38   C  CG    . PHE A 1 5   ? 9.579   -1.813  -18.049 1.000 9.705  0 5   PHE AAA CG    1 ? 
+ATOM   39   C  CD1   . PHE A 1 5   ? 10.379  -2.008  -19.159 1.000 10.341 0 5   PHE AAA CD1   1 ? 
+ATOM   40   C  CD2   . PHE A 1 5   ? 9.682   -0.625  -17.363 1.000 10.827 0 5   PHE AAA CD2   1 ? 
+ATOM   41   C  CE1   . PHE A 1 5   ? 11.278  -1.002  -19.552 1.000 11.808 0 5   PHE AAA CE1   1 ? 
+ATOM   42   C  CE2   . PHE A 1 5   ? 10.562  0.359   -17.782 1.000 12.721 0 5   PHE AAA CE2   1 ? 
+ATOM   43   C  CZ    . PHE A 1 5   ? 11.369  0.186   -18.867 1.000 11.802 0 5   PHE AAA CZ    1 ? 
+ATOM   44   N  N     . VAL A 1 6   ? 6.049   -1.591  -16.738 1.000 8.040  0 6   VAL AAA N     1 ? 
+ATOM   45   C  CA    . VAL A 1 6   ? 5.476   -0.356  -16.194 1.000 8.669  0 6   VAL AAA CA    1 ? 
+ATOM   46   C  C     . VAL A 1 6   ? 6.109   -0.106  -14.840 1.000 8.711  0 6   VAL AAA C     1 ? 
+ATOM   47   O  O     . VAL A 1 6   ? 6.511   -1.025  -14.144 1.000 9.863  0 6   VAL AAA O     1 ? 
+ATOM   48   C  CB    . VAL A 1 6   ? 3.952   -0.343  -16.107 1.000 9.348  0 6   VAL AAA CB    1 ? 
+ATOM   49   C  CG1   . VAL A 1 6   ? 3.306   -0.446  -17.442 1.000 10.163 0 6   VAL AAA CG1   1 ? 
+ATOM   50   C  CG2   . VAL A 1 6   ? 3.438   -1.387  -15.125 1.000 9.811  0 6   VAL AAA CG2   1 ? 
+ATOM   51   N  N     . ILE A 1 7   ? 6.134   1.147   -14.467 1.000 8.294  0 7   ILE AAA N     1 ? 
+ATOM   52   C  CA    . ILE A 1 7   ? 6.606   1.609   -13.162 1.000 7.775  0 7   ILE AAA CA    1 ? 
+ATOM   53   C  C     . ILE A 1 7   ? 5.467   2.322   -12.485 1.000 7.842  0 7   ILE AAA C     1 ? 
+ATOM   54   O  O     . ILE A 1 7   ? 4.845   3.189   -13.143 1.000 8.363  0 7   ILE AAA O     1 ? 
+ATOM   55   C  CB    . ILE A 1 7   ? 7.831   2.526   -13.305 1.000 8.160  0 7   ILE AAA CB    1 ? 
+ATOM   56   C  CG1   . ILE A 1 7   ? 8.973   1.797   -14.007 1.000 8.943  0 7   ILE AAA CG1   1 ? 
+ATOM   57   C  CG2   . ILE A 1 7   ? 8.246   3.063   -11.953 1.000 9.234  0 7   ILE AAA CG2   1 ? 
+ATOM   58   C  CD1   . ILE A 1 7   ? 10.061  2.731   -14.519 1.000 9.835  0 7   ILE AAA CD1   1 ? 
+ATOM   59   N  N     . THR A 1 8   ? 5.170   1.963   -11.234 1.000 7.615  0 8   THR AAA N     1 ? 
+ATOM   60   C  CA    . THR A 1 8   ? 4.120   2.621   -10.481 1.000 8.335  0 8   THR AAA CA    1 ? 
+ATOM   61   C  C     . THR A 1 8   ? 4.697   3.382   -9.311  1.000 8.091  0 8   THR AAA C     1 ? 
+ATOM   62   O  O     . THR A 1 8   ? 5.831   3.126   -8.869  1.000 8.847  0 8   THR AAA O     1 ? 
+ATOM   63   C  CB    . THR A 1 8   ? 3.063   1.634   -9.981  1.000 9.093  0 8   THR AAA CB    1 ? 
+ATOM   64   O  OG1   . THR A 1 8   ? 3.687   0.748   -9.036  1.000 9.196  0 8   THR AAA OG1   1 ? 
+ATOM   65   C  CG2   . THR A 1 8   ? 2.428   0.844   -11.110 1.000 10.005 0 8   THR AAA CG2   1 ? 
+ATOM   66   N  N     . ASP A 1 9   ? 3.908   4.336   -8.819  1.000 8.818  0 9   ASP AAA N     1 ? 
+ATOM   67   C  CA    . ASP A 1 9   ? 4.293   5.197   -7.686  1.000 8.504  0 9   ASP AAA CA    1 ? 
+ATOM   68   C  C     . ASP A 1 9   ? 3.409   4.852   -6.506  1.000 8.220  0 9   ASP AAA C     1 ? 
+ATOM   69   O  O     . ASP A 1 9   ? 2.277   5.343   -6.392  1.000 8.959  0 9   ASP AAA O     1 ? 
+ATOM   70   C  CB    . ASP A 1 9   ? 4.150   6.668   -8.079  1.000 10.124 0 9   ASP AAA CB    1 ? 
+ATOM   71   C  CG    . ASP A 1 9   ? 4.749   7.563   -7.032  1.000 10.278 0 9   ASP AAA CG    1 ? 
+ATOM   72   O  OD1   . ASP A 1 9   ? 4.944   7.101   -5.854  1.000 10.590 0 9   ASP AAA OD1   1 ? 
+ATOM   73   O  OD2   . ASP A 1 9   ? 5.039   8.728   -7.373  1.000 13.165 0 9   ASP AAA OD2   1 ? 
+ATOM   74   N  N     . PRO A 1 10  ? 3.890   4.057   -5.548  1.000 8.431  0 10  PRO AAA N     1 ? 
+ATOM   75   C  CA    . PRO A 1 10  ? 3.089   3.665   -4.388  1.000 8.916  0 10  PRO AAA CA    1 ? 
+ATOM   76   C  C     . PRO A 1 10  ? 2.917   4.827   -3.393  1.000 8.911  0 10  PRO AAA C     1 ? 
+ATOM   77   O  O     . PRO A 1 10  ? 2.210   4.667   -2.418  1.000 11.194 0 10  PRO AAA O     1 ? 
+ATOM   78   C  CB    . PRO A 1 10  ? 3.863   2.490   -3.784  1.000 9.763  0 10  PRO AAA CB    1 ? 
+ATOM   79   C  CG    . PRO A 1 10  ? 5.297   2.787   -4.193  1.000 9.770  0 10  PRO AAA CG    1 ? 
+ATOM   80   C  CD    . PRO A 1 10  ? 5.206   3.392   -5.562  1.000 9.215  0 10  PRO AAA CD    1 ? 
+ATOM   81   N  N     . ARG A 1 11  ? 3.539   5.979   -3.649  1.000 8.856  0 11  ARG AAA N     1 ? 
+ATOM   82   C  CA    . ARG A 1 11  ? 3.313   7.158   -2.806  1.000 9.923  0 11  ARG AAA CA    1 ? 
+ATOM   83   C  C     . ARG A 1 11  ? 2.087   7.927   -3.256  1.000 9.890  0 11  ARG AAA C     1 ? 
+ATOM   84   O  O     . ARG A 1 11  ? 1.791   8.987   -2.636  1.000 10.335 0 11  ARG AAA O     1 ? 
+ATOM   85   C  CB    . ARG A 1 11  ? 4.571   8.023   -2.739  1.000 10.495 0 11  ARG AAA CB    1 ? 
+ATOM   86   C  CG    . ARG A 1 11  ? 5.808   7.234   -2.259  1.000 10.994 0 11  ARG AAA CG    1 ? 
+ATOM   87   C  CD    . ARG A 1 11  ? 6.998   8.153   -2.066  1.000 12.370 0 11  ARG AAA CD    1 ? 
+ATOM   88   N  NE    . ARG A 1 11  ? 8.155   7.356   -1.743  1.000 12.748 0 11  ARG AAA NE    1 ? 
+ATOM   89   C  CZ    . ARG A 1 11  ? 9.365   7.859   -1.570  1.000 13.728 0 11  ARG AAA CZ    1 ? 
+ATOM   90   N  NH1   . ARG A 1 11  ? 10.342  7.028   -1.300  1.000 14.214 0 11  ARG AAA NH1   1 ? 
+ATOM   91   N  NH2   . ARG A 1 11  ? 9.552   9.165   -1.645  1.000 16.116 0 11  ARG AAA NH2   1 ? 
+ATOM   92   N  N     . LEU A 1 12  ? 1.438   7.489   -4.325  1.000 9.773  0 12  LEU AAA N     1 ? 
+ATOM   93   C  CA    . LEU A 1 12  ? 0.210   8.085   -4.864  1.000 9.455  0 12  LEU AAA CA    1 ? 
+ATOM   94   C  C     . LEU A 1 12  ? -0.908  7.060   -4.741  1.000 9.137  0 12  LEU AAA C     1 ? 
+ATOM   95   O  O     . LEU A 1 12  ? -0.656  5.874   -4.620  1.000 10.151 0 12  LEU AAA O     1 ? 
+ATOM   96   C  CB    . LEU A 1 12  ? 0.420   8.520   -6.313  1.000 10.963 0 12  LEU AAA CB    1 ? 
+ATOM   97   C  CG    . LEU A 1 12  ? 1.461   9.604   -6.511  1.000 13.381 0 12  LEU AAA CG    1 ? 
+ATOM   98   C  CD1   . LEU A 1 12  ? 1.724   9.808   -8.001  1.000 13.864 0 12  LEU AAA CD1   1 ? 
+ATOM   99   C  CD2   . LEU A 1 12  ? 1.127   10.882  -5.797  1.000 18.262 0 12  LEU AAA CD2   1 ? 
+ATOM   100  N  N     . PRO A 1 13  ? -2.169  7.512   -4.776  1.000 9.745  0 13  PRO AAA N     1 ? 
+ATOM   101  C  CA    . PRO A 1 13  ? -3.255  6.616   -4.468  1.000 10.432 0 13  PRO AAA CA    1 ? 
+ATOM   102  C  C     . PRO A 1 13  ? -3.341  5.432   -5.422  1.000 9.807  0 13  PRO AAA C     1 ? 
+ATOM   103  O  O     . PRO A 1 13  ? -3.386  5.583   -6.651  1.000 10.174 0 13  PRO AAA O     1 ? 
+ATOM   104  C  CB    . PRO A 1 13  ? -4.487  7.496   -4.582  1.000 11.101 0 13  PRO AAA CB    1 ? 
+ATOM   105  C  CG    . PRO A 1 13  ? -3.985  8.825   -4.149  1.000 10.720 0 13  PRO AAA CG    1 ? 
+ATOM   106  C  CD    . PRO A 1 13  ? -2.616  8.902   -4.793  1.000 10.686 0 13  PRO AAA CD    1 ? 
+ATOM   107  N  N     . ASP A 1 14  ? -3.422  4.230   -4.841  1.000 10.567 0 14  ASP AAA N     1 ? 
+ATOM   108  C  CA    . ASP A 1 14  ? -3.626  2.976   -5.591  1.000 10.949 0 14  ASP AAA CA    1 ? 
+ATOM   109  C  C     . ASP A 1 14  ? -2.616  2.761   -6.731  1.000 8.735  0 14  ASP AAA C     1 ? 
+ATOM   110  O  O     . ASP A 1 14  ? -2.957  2.317   -7.795  1.000 9.378  0 14  ASP AAA O     1 ? 
+ATOM   111  C  CB    . ASP A 1 14  ? -5.058  2.912   -6.124  1.000 11.970 0 14  ASP AAA CB    1 ? 
+ATOM   112  C  CG    . ASP A 1 14  ? -5.526  1.549   -6.595  1.000 12.238 0 14  ASP AAA CG    1 ? 
+ATOM   113  O  OD1   . ASP A 1 14  ? -4.967  0.565   -6.148  1.000 12.481 0 14  ASP AAA OD1   1 ? 
+ATOM   114  O  OD2   . ASP A 1 14  ? -6.447  1.549   -7.472  1.000 13.683 0 14  ASP AAA OD2   1 ? 
+ATOM   115  N  N     . ASN A 1 15  ? -1.355  3.062   -6.432  1.000 10.893 0 15  ASN AAA N     1 ? 
+ATOM   116  C  CA    A ASN A 1 15  ? -0.201  2.671   -7.212  0.500 11.700 0 15  ASN AAA CA    1 ? 
+ATOM   117  C  CA    B ASN A 1 15  ? -0.213  2.593   -7.289  0.500 11.851 0 15  ASN AAA CA    1 ? 
+ATOM   118  C  C     . ASN A 1 15  ? -0.432  2.915   -8.733  1.000 10.675 0 15  ASN AAA C     1 ? 
+ATOM   119  O  O     . ASN A 1 15  ? -0.418  2.019   -9.589  1.000 14.646 0 15  ASN AAA O     1 ? 
+ATOM   120  C  CB    A ASN A 1 15  ? 0.031   1.371   -6.414  0.500 7.817  0 15  ASN AAA CB    1 ? 
+ATOM   121  C  CB    B ASN A 1 15  ? 0.147   1.071   -7.421  0.500 8.572  0 15  ASN AAA CB    1 ? 
+ATOM   122  C  CG    A ASN A 1 15  ? 1.420   0.842   -6.683  0.500 8.139  0 15  ASN AAA CG    1 ? 
+ATOM   123  C  CG    B ASN A 1 15  ? 1.207   0.757   -6.414  0.500 8.984  0 15  ASN AAA CG    1 ? 
+ATOM   124  O  OD1   A ASN A 1 15  ? 2.350   1.609   -6.899  0.500 8.761  0 15  ASN AAA OD1   1 ? 
+ATOM   125  O  OD1   B ASN A 1 15  ? 2.348   1.186   -6.572  0.500 8.635  0 15  ASN AAA OD1   1 ? 
+ATOM   126  N  ND2   A ASN A 1 15  ? 1.567   -0.464  -6.641  0.500 9.438  0 15  ASN AAA ND2   1 ? 
+ATOM   127  N  ND2   B ASN A 1 15  ? 0.773   0.149   -5.326  0.500 10.928 0 15  ASN AAA ND2   1 ? 
+ATOM   128  N  N     . PRO A 1 16  ? -0.561  4.183   -9.136  1.000 8.941  0 16  PRO AAA N     1 ? 
+ATOM   129  C  CA    . PRO A 1 16  ? -0.720  4.490   -10.545 1.000 9.673  0 16  PRO AAA CA    1 ? 
+ATOM   130  C  C     . PRO A 1 16  ? 0.541   4.233   -11.348 1.000 8.911  0 16  PRO AAA C     1 ? 
+ATOM   131  O  O     . PRO A 1 16  ? 1.664   4.497   -10.876 1.000 9.069  0 16  PRO AAA O     1 ? 
+ATOM   132  C  CB    . PRO A 1 16  ? -1.027  5.989   -10.522 1.000 10.965 0 16  PRO AAA CB    1 ? 
+ATOM   133  C  CG    . PRO A 1 16  ? -0.320  6.473   -9.289  1.000 9.254  0 16  PRO AAA CG    1 ? 
+ATOM   134  C  CD    . PRO A 1 16  ? -0.501  5.364   -8.305  1.000 8.259  0 16  PRO AAA CD    1 ? 
+ATOM   135  N  N     . ILE A 1 17  ? 0.336   3.893   -12.602 1.000 9.106  0 17  ILE AAA N     1 ? 
+ATOM   136  C  CA    . ILE A 1 17  ? 1.432   3.787   -13.559 1.000 8.377  0 17  ILE AAA CA    1 ? 
+ATOM   137  C  C     . ILE A 1 17  ? 1.916   5.188   -13.904 1.000 8.503  0 17  ILE AAA C     1 ? 
+ATOM   138  O  O     . ILE A 1 17  ? 1.171   6.029   -14.398 1.000 9.970  0 17  ILE AAA O     1 ? 
+ATOM   139  C  CB    . ILE A 1 17  ? 0.974   3.021   -14.821 1.000 8.350  0 17  ILE AAA CB    1 ? 
+ATOM   140  C  CG1   . ILE A 1 17  ? 0.687   1.538   -14.467 1.000 8.805  0 17  ILE AAA CG1   1 ? 
+ATOM   141  C  CG2   . ILE A 1 17  ? 2.004   3.130   -15.931 1.000 9.390  0 17  ILE AAA CG2   1 ? 
+ATOM   142  C  CD1   . ILE A 1 17  ? -0.140  0.800   -15.524 1.000 10.005 0 17  ILE AAA CD1   1 ? 
+ATOM   143  N  N     . ILE A 1 18  ? 3.221   5.401   -13.691 1.000 8.349  0 18  ILE AAA N     1 ? 
+ATOM   144  C  CA    A ILE A 1 18  ? 3.883   6.689   -13.998 0.500 9.107  0 18  ILE AAA CA    1 ? 
+ATOM   145  C  CA    B ILE A 1 18  ? 3.858   6.696   -13.997 0.500 9.137  0 18  ILE AAA CA    1 ? 
+ATOM   146  C  C     . ILE A 1 18  ? 4.803   6.560   -15.187 1.000 8.488  0 18  ILE AAA C     1 ? 
+ATOM   147  O  O     . ILE A 1 18  ? 5.254   7.601   -15.696 1.000 9.490  0 18  ILE AAA O     1 ? 
+ATOM   148  C  CB    A ILE A 1 18  ? 4.639   7.280   -12.818 0.500 9.453  0 18  ILE AAA CB    1 ? 
+ATOM   149  C  CB    B ILE A 1 18  ? 4.413   7.354   -12.721 0.500 8.838  0 18  ILE AAA CB    1 ? 
+ATOM   150  C  CG1   A ILE A 1 18  ? 5.813   6.387   -12.434 0.500 9.344  0 18  ILE AAA CG1   1 ? 
+ATOM   151  C  CG1   B ILE A 1 18  ? 5.457   6.511   -11.986 0.500 9.172  0 18  ILE AAA CG1   1 ? 
+ATOM   152  C  CG2   A ILE A 1 18  ? 3.694   7.560   -11.672 0.500 10.137 0 18  ILE AAA CG2   1 ? 
+ATOM   153  C  CG2   B ILE A 1 18  ? 3.253   7.696   -11.789 0.500 8.863  0 18  ILE AAA CG2   1 ? 
+ATOM   154  C  CD1   A ILE A 1 18  ? 6.786   7.042   -11.494 0.500 11.042 0 18  ILE AAA CD1   1 ? 
+ATOM   155  C  CD1   B ILE A 1 18  ? 6.816   6.461   -12.651 0.500 9.808  0 18  ILE AAA CD1   1 ? 
+ATOM   156  N  N     . PHE A 1 19  ? 5.056   5.366   -15.684 1.000 8.716  0 19  PHE AAA N     1 ? 
+ATOM   157  C  CA    . PHE A 1 19  ? 5.877   5.147   -16.884 1.000 8.510  0 19  PHE AAA CA    1 ? 
+ATOM   158  C  C     . PHE A 1 19  ? 5.409   3.833   -17.500 1.000 8.051  0 19  PHE AAA C     1 ? 
+ATOM   159  O  O     . PHE A 1 19  ? 5.303   2.838   -16.746 1.000 8.423  0 19  PHE AAA O     1 ? 
+ATOM   160  C  CB    . PHE A 1 19  ? 7.376   5.061   -16.520 1.000 9.032  0 19  PHE AAA CB    1 ? 
+ATOM   161  C  CG    . PHE A 1 19  ? 8.223   4.802   -17.732 1.000 9.608  0 19  PHE AAA CG    1 ? 
+ATOM   162  C  CD1   . PHE A 1 19  ? 8.656   5.838   -18.535 1.000 11.720 0 19  PHE AAA CD1   1 ? 
+ATOM   163  C  CD2   . PHE A 1 19  ? 8.484   3.515   -18.141 1.000 10.024 0 19  PHE AAA CD2   1 ? 
+ATOM   164  C  CE1   . PHE A 1 19  ? 9.325   5.609   -19.694 1.000 12.908 0 19  PHE AAA CE1   1 ? 
+ATOM   165  C  CE2   . PHE A 1 19  ? 9.140   3.298   -19.353 1.000 11.029 0 19  PHE AAA CE2   1 ? 
+ATOM   166  C  CZ    . PHE A 1 19  ? 9.526   4.331   -20.118 1.000 12.187 0 19  PHE AAA CZ    1 ? 
+ATOM   167  N  N     . ALA A 1 20  ? 5.234   3.796   -18.799 1.000 8.214  0 20  ALA AAA N     1 ? 
+ATOM   168  C  CA    . ALA A 1 20  ? 4.935   2.567   -19.529 1.000 8.519  0 20  ALA AAA CA    1 ? 
+ATOM   169  C  C     . ALA A 1 20  ? 5.878   2.496   -20.694 1.000 9.320  0 20  ALA AAA C     1 ? 
+ATOM   170  O  O     . ALA A 1 20  ? 6.005   3.438   -21.457 1.000 10.294 0 20  ALA AAA O     1 ? 
+ATOM   171  C  CB    . ALA A 1 20  ? 3.487   2.551   -20.012 1.000 10.160 0 20  ALA AAA CB    1 ? 
+ATOM   172  N  N     . SER A 1 21  ? 6.569   1.377   -20.824 1.000 9.080  0 21  SER AAA N     1 ? 
+ATOM   173  C  CA    . SER A 1 21  ? 7.552   1.211   -21.900 1.000 9.473  0 21  SER AAA CA    1 ? 
+ATOM   174  C  C     . SER A 1 21  ? 6.912   1.016   -23.253 1.000 9.209  0 21  SER AAA C     1 ? 
+ATOM   175  O  O     . SER A 1 21  ? 5.760   0.614   -23.385 1.000 9.302  0 21  SER AAA O     1 ? 
+ATOM   176  C  CB    . SER A 1 21  ? 8.465   0.069   -21.613 1.000 10.218 0 21  SER AAA CB    1 ? 
+ATOM   177  O  OG    . SER A 1 21  ? 7.802   -1.207  -21.905 1.000 9.450  0 21  SER AAA OG    1 ? 
+ATOM   178  N  N     . ASP A 1 22  ? 7.688   1.326   -24.302 1.000 10.894 0 22  ASP AAA N     1 ? 
+ATOM   179  C  CA    . ASP A 1 22  ? 7.225   1.080   -25.662 1.000 11.542 0 22  ASP AAA CA    1 ? 
+ATOM   180  C  C     . ASP A 1 22  ? 6.800   -0.379  -25.808 1.000 10.629 0 22  ASP AAA C     1 ? 
+ATOM   181  O  O     . ASP A 1 22  ? 5.830   -0.667  -26.523 1.000 11.334 0 22  ASP AAA O     1 ? 
+ATOM   182  C  CB    . ASP A 1 22  ? 8.285   1.463   -26.683 1.000 13.336 0 22  ASP AAA CB    1 ? 
+ATOM   183  C  CG    . ASP A 1 22  ? 8.435   2.959   -26.855 1.000 17.205 0 22  ASP AAA CG    1 ? 
+ATOM   184  O  OD1   . ASP A 1 22  ? 7.579   3.705   -26.440 1.000 18.453 0 22  ASP AAA OD1   1 ? 
+ATOM   185  O  OD2   . ASP A 1 22  ? 9.416   3.370   -27.600 1.000 24.248 0 22  ASP AAA OD2   1 ? 
+ATOM   186  N  N     . GLY A 1 23  ? 7.539   -1.295  -25.212 1.000 10.275 0 23  GLY AAA N     1 ? 
+ATOM   187  C  CA    . GLY A 1 23  ? 7.194   -2.719  -25.329 1.000 10.573 0 23  GLY AAA CA    1 ? 
+ATOM   188  C  C     . GLY A 1 23  ? 5.823   -3.017  -24.708 1.000 9.262  0 23  GLY AAA C     1 ? 
+ATOM   189  O  O     . GLY A 1 23  ? 5.101   -3.875  -25.184 1.000 10.703 0 23  GLY AAA O     1 ? 
+ATOM   190  N  N     . PHE A 1 24  ? 5.495   -2.348  -23.599 1.000 9.208  0 24  PHE AAA N     1 ? 
+ATOM   191  C  CA    . PHE A 1 24  ? 4.176   -2.519  -22.969 1.000 8.595  0 24  PHE AAA CA    1 ? 
+ATOM   192  C  C     . PHE A 1 24  ? 3.094   -1.978  -23.882 1.000 9.185  0 24  PHE AAA C     1 ? 
+ATOM   193  O  O     . PHE A 1 24  ? 2.012   -2.616  -24.013 1.000 9.481  0 24  PHE AAA O     1 ? 
+ATOM   194  C  CB    . PHE A 1 24  ? 4.157   -1.785  -21.649 1.000 8.807  0 24  PHE AAA CB    1 ? 
+ATOM   195  C  CG    . PHE A 1 24  ? 2.869   -1.927  -20.896 1.000 8.602  0 24  PHE AAA CG    1 ? 
+ATOM   196  C  CD1   . PHE A 1 24  ? 1.835   -1.023  -21.059 1.000 9.163  0 24  PHE AAA CD1   1 ? 
+ATOM   197  C  CD2   . PHE A 1 24  ? 2.684   -2.954  -19.986 1.000 8.777  0 24  PHE AAA CD2   1 ? 
+ATOM   198  C  CE1   . PHE A 1 24  ? 0.673   -1.138  -20.322 1.000 10.029 0 24  PHE AAA CE1   1 ? 
+ATOM   199  C  CE2   . PHE A 1 24  ? 1.497   -3.070  -19.263 1.000 9.072  0 24  PHE AAA CE2   1 ? 
+ATOM   200  C  CZ    . PHE A 1 24  ? 0.507   -2.153  -19.404 1.000 9.542  0 24  PHE AAA CZ    1 ? 
+ATOM   201  N  N     . LEU A 1 25  ? 3.322   -0.840  -24.526 1.000 10.042 0 25  LEU AAA N     1 ? 
+ATOM   202  C  CA    A LEU A 1 25  ? 2.327   -0.322  -25.504 0.500 10.477 0 25  LEU AAA CA    1 ? 
+ATOM   203  C  CA    B LEU A 1 25  ? 2.322   -0.328  -25.492 0.500 10.595 0 25  LEU AAA CA    1 ? 
+ATOM   204  C  C     . LEU A 1 25  ? 2.102   -1.361  -26.606 1.000 10.840 0 25  LEU AAA C     1 ? 
+ATOM   205  O  O     . LEU A 1 25  ? 0.943   -1.572  -26.991 1.000 12.289 0 25  LEU AAA O     1 ? 
+ATOM   206  C  CB    A LEU A 1 25  ? 2.785   0.985   -26.152 0.500 11.769 0 25  LEU AAA CB    1 ? 
+ATOM   207  C  CB    B LEU A 1 25  ? 2.817   0.981   -26.096 0.500 11.814 0 25  LEU AAA CB    1 ? 
+ATOM   208  C  CG    A LEU A 1 25  ? 3.317   2.071   -25.234 0.500 12.257 0 25  LEU AAA CG    1 ? 
+ATOM   209  C  CG    B LEU A 1 25  ? 2.517   2.285   -25.373 0.500 13.334 0 25  LEU AAA CG    1 ? 
+ATOM   210  C  CD1   A LEU A 1 25  ? 3.646   3.334   -26.024 0.500 14.032 0 25  LEU AAA CD1   1 ? 
+ATOM   211  C  CD1   B LEU A 1 25  ? 3.084   2.297   -23.980 0.500 12.924 0 25  LEU AAA CD1   1 ? 
+ATOM   212  C  CD2   A LEU A 1 25  ? 2.326   2.280   -24.139 0.500 10.691 0 25  LEU AAA CD2   1 ? 
+ATOM   213  C  CD2   B LEU A 1 25  ? 3.062   3.412   -26.238 0.500 16.260 0 25  LEU AAA CD2   1 ? 
+ATOM   214  N  N     . GLU A 1 26  ? 3.188   -1.917  -27.120 1.000 10.935 0 26  GLU AAA N     1 ? 
+ATOM   215  C  CA    . GLU A 1 26  ? 3.057   -2.873  -28.216 1.000 12.266 0 26  GLU AAA CA    1 ? 
+ATOM   216  C  C     . GLU A 1 26  ? 2.311   -4.126  -27.777 1.000 11.940 0 26  GLU AAA C     1 ? 
+ATOM   217  O  O     . GLU A 1 26  ? 1.437   -4.654  -28.492 1.000 14.269 0 26  GLU AAA O     1 ? 
+ATOM   218  C  CB    . GLU A 1 26  ? 4.385   -3.214  -28.823 1.000 14.767 0 26  GLU AAA CB    1 ? 
+ATOM   219  C  CG    . GLU A 1 26  ? 4.260   -4.101  -30.030 1.000 20.014 0 26  GLU AAA CG    1 ? 
+ATOM   220  C  CD    . GLU A 1 26  ? 5.536   -4.364  -30.792 1.000 27.278 0 26  GLU AAA CD    1 ? 
+ATOM   221  O  OE1   . GLU A 1 26  ? 6.567   -3.658  -30.562 1.000 27.838 0 26  GLU AAA OE1   1 ? 
+ATOM   222  O  OE2   . GLU A 1 26  ? 5.481   -5.288  -31.624 1.000 35.628 0 26  GLU AAA OE2   1 ? 
+ATOM   223  N  N     . LEU A 1 27  ? 2.675   -4.677  -26.640 1.000 10.901 0 27  LEU AAA N     1 ? 
+ATOM   224  C  CA    . LEU A 1 27  ? 2.077   -5.905  -26.132 1.000 10.480 0 27  LEU AAA CA    1 ? 
+ATOM   225  C  C     . LEU A 1 27  ? 0.595   -5.698  -25.875 1.000 10.373 0 27  LEU AAA C     1 ? 
+ATOM   226  O  O     . LEU A 1 27  ? -0.225  -6.580  -26.206 1.000 12.076 0 27  LEU AAA O     1 ? 
+ATOM   227  C  CB    . LEU A 1 27  ? 2.783   -6.314  -24.840 1.000 11.411 0 27  LEU AAA CB    1 ? 
+ATOM   228  C  CG    . LEU A 1 27  ? 2.175   -7.481  -24.087 1.000 12.464 0 27  LEU AAA CG    1 ? 
+ATOM   229  C  CD1   . LEU A 1 27  ? 2.110   -8.759  -24.895 1.000 14.878 0 27  LEU AAA CD1   1 ? 
+ATOM   230  C  CD2   . LEU A 1 27  ? 2.949   -7.727  -22.812 1.000 14.599 0 27  LEU AAA CD2   1 ? 
+ATOM   231  N  N     . THR A 1 28  ? 0.222   -4.615  -25.236 1.000 9.741  0 28  THR AAA N     1 ? 
+ATOM   232  C  CA    . THR A 1 28  ? -1.122  -4.437  -24.743 1.000 10.085 0 28  THR AAA CA    1 ? 
+ATOM   233  C  C     . THR A 1 28  ? -2.049  -3.745  -25.728 1.000 10.585 0 28  THR AAA C     1 ? 
+ATOM   234  O  O     . THR A 1 28  ? -3.280  -3.828  -25.542 1.000 11.004 0 28  THR AAA O     1 ? 
+ATOM   235  C  CB    . THR A 1 28  ? -1.160  -3.669  -23.432 1.000 9.794  0 28  THR AAA CB    1 ? 
+ATOM   236  O  OG1   . THR A 1 28  ? -0.784  -2.307  -23.664 1.000 9.948  0 28  THR AAA OG1   1 ? 
+ATOM   237  C  CG2   . THR A 1 28  ? -0.277  -4.345  -22.383 1.000 10.615 0 28  THR AAA CG2   1 ? 
+ATOM   238  N  N     . GLU A 1 29  ? -1.497  -3.082  -26.709 1.000 11.575 0 29  GLU AAA N     1 ? 
+ATOM   239  C  CA    . GLU A 1 29  ? -2.210  -2.301  -27.739 1.000 11.943 0 29  GLU AAA CA    1 ? 
+ATOM   240  C  C     . GLU A 1 29  ? -2.734  -0.955  -27.249 1.000 11.674 0 29  GLU AAA C     1 ? 
+ATOM   241  O  O     . GLU A 1 29  ? -3.391  -0.242  -28.004 1.000 15.656 0 29  GLU AAA O     1 ? 
+ATOM   242  C  CB    . GLU A 1 29  ? -3.326  -3.064  -28.447 1.000 13.052 0 29  GLU AAA CB    1 ? 
+ATOM   243  C  CG    . GLU A 1 29  ? -3.000  -4.453  -28.939 1.000 14.673 0 29  GLU AAA CG    1 ? 
+ATOM   244  C  CD    . GLU A 1 29  ? -4.235  -5.285  -29.307 1.000 15.786 0 29  GLU AAA CD    1 ? 
+ATOM   245  O  OE1   . GLU A 1 29  ? -5.326  -4.781  -29.338 1.000 16.989 0 29  GLU AAA OE1   1 ? 
+ATOM   246  O  OE2   . GLU A 1 29  ? -4.109  -6.469  -29.456 1.000 20.577 0 29  GLU AAA OE2   1 ? 
+ATOM   247  N  N     . TYR A 1 30  ? -2.471  -0.575  -26.037 1.000 11.465 0 30  TYR AAA N     1 ? 
+ATOM   248  C  CA    . TYR A 1 30  ? -2.911  0.726   -25.499 1.000 11.720 0 30  TYR AAA CA    1 ? 
+ATOM   249  C  C     . TYR A 1 30  ? -1.873  1.775   -25.857 1.000 12.706 0 30  TYR AAA C     1 ? 
+ATOM   250  O  O     . TYR A 1 30  ? -0.686  1.507   -25.970 1.000 14.129 0 30  TYR AAA O     1 ? 
+ATOM   251  C  CB    . TYR A 1 30  ? -3.134  0.642   -23.983 1.000 11.743 0 30  TYR AAA CB    1 ? 
+ATOM   252  C  CG    . TYR A 1 30  ? -4.318  -0.191  -23.594 1.000 11.614 0 30  TYR AAA CG    1 ? 
+ATOM   253  C  CD1   . TYR A 1 30  ? -5.576  0.382   -23.482 1.000 12.284 0 30  TYR AAA CD1   1 ? 
+ATOM   254  C  CD2   . TYR A 1 30  ? -4.173  -1.527  -23.257 1.000 10.958 0 30  TYR AAA CD2   1 ? 
+ATOM   255  C  CE1   . TYR A 1 30  ? -6.656  -0.348  -23.060 1.000 13.534 0 30  TYR AAA CE1   1 ? 
+ATOM   256  C  CE2   . TYR A 1 30  ? -5.261  -2.278  -22.855 1.000 11.526 0 30  TYR AAA CE2   1 ? 
+ATOM   257  C  CZ    . TYR A 1 30  ? -6.513  -1.691  -22.778 1.000 11.697 0 30  TYR AAA CZ    1 ? 
+ATOM   258  O  OH    . TYR A 1 30  ? -7.589  -2.433  -22.349 1.000 13.936 0 30  TYR AAA OH    1 ? 
+ATOM   259  N  N     . SER A 1 31  ? -2.359  2.989   -26.012 1.000 13.296 0 31  SER AAA N     1 ? 
+ATOM   260  C  CA    . SER A 1 31  ? -1.478  4.153   -26.135 1.000 13.947 0 31  SER AAA CA    1 ? 
+ATOM   261  C  C     . SER A 1 31  ? -1.007  4.624   -24.786 1.000 12.819 0 31  SER AAA C     1 ? 
+ATOM   262  O  O     . SER A 1 31  ? -1.654  4.382   -23.760 1.000 13.656 0 31  SER AAA O     1 ? 
+ATOM   263  C  CB    . SER A 1 31  ? -2.215  5.306   -26.779 1.000 14.116 0 31  SER AAA CB    1 ? 
+ATOM   264  O  OG    . SER A 1 31  ? -3.204  5.865   -25.889 1.000 17.171 0 31  SER AAA OG    1 ? 
+ATOM   265  N  N     . ARG A 1 32  ? 0.134   5.290   -24.782 1.000 13.220 0 32  ARG AAA N     1 ? 
+ATOM   266  C  CA    . ARG A 1 32  ? 0.676   5.775   -23.513 1.000 14.048 0 32  ARG AAA CA    1 ? 
+ATOM   267  C  C     . ARG A 1 32  ? -0.336  6.700   -22.825 1.000 14.545 0 32  ARG AAA C     1 ? 
+ATOM   268  O  O     . ARG A 1 32  ? -0.510  6.594   -21.623 1.000 15.078 0 32  ARG AAA O     1 ? 
+ATOM   269  C  CB    . ARG A 1 32  ? 2.026   6.434   -23.793 1.000 16.669 0 32  ARG AAA CB    1 ? 
+ATOM   270  C  CG    . ARG A 1 32  ? 2.734   6.934   -22.543 1.000 16.796 0 32  ARG AAA CG    1 ? 
+ATOM   271  C  CD    . ARG A 1 32  ? 4.211   7.273   -22.793 1.000 15.944 0 32  ARG AAA CD    1 ? 
+ATOM   272  N  NE    . ARG A 1 32  ? 5.021   6.069   -22.953 1.000 17.091 0 32  ARG AAA NE    1 ? 
+ATOM   273  C  CZ    . ARG A 1 32  ? 5.696   5.699   -24.025 1.000 15.912 0 32  ARG AAA CZ    1 ? 
+ATOM   274  N  NH1   . ARG A 1 32  ? 6.445   4.616   -23.941 1.000 17.624 0 32  ARG AAA NH1   1 ? 
+ATOM   275  N  NH2   . ARG A 1 32  ? 5.680   6.389   -25.161 1.000 20.831 0 32  ARG AAA NH2   1 ? 
+ATOM   276  N  N     . GLU A 1 33  ? -1.039  7.567   -23.559 1.000 18.263 0 33  GLU AAA N     1 ? 
+ATOM   277  C  CA    . GLU A 1 33  ? -2.027  8.441   -22.907 1.000 23.867 0 33  GLU AAA CA    1 ? 
+ATOM   278  C  C     . GLU A 1 33  ? -3.177  7.700   -22.240 1.000 25.265 0 33  GLU AAA C     1 ? 
+ATOM   279  O  O     . GLU A 1 33  ? -3.703  8.219   -21.259 1.000 40.179 0 33  GLU AAA O     1 ? 
+ATOM   280  C  CB    . GLU A 1 33  ? -2.592  9.369   -23.983 1.000 33.061 0 33  GLU AAA CB    1 ? 
+ATOM   281  C  CG    . GLU A 1 33  ? -1.505  9.950   -24.873 1.000 49.729 0 33  GLU AAA CG    1 ? 
+ATOM   282  C  CD    . GLU A 1 33  ? -1.251  9.231   -26.204 1.000 56.395 0 33  GLU AAA CD    1 ? 
+ATOM   283  O  OE1   . GLU A 1 33  ? -2.069  9.551   -27.211 1.000 74.166 0 33  GLU AAA OE1   1 ? 
+ATOM   284  O  OE2   . GLU A 1 33  ? -0.244  8.366   -26.286 1.000 26.643 0 33  GLU AAA OE2   1 ? 
+ATOM   285  N  N     . GLU A 1 34  ? -3.513  6.495   -22.674 1.000 20.545 0 34  GLU AAA N     1 ? 
+ATOM   286  C  CA    . GLU A 1 34  ? -4.586  5.635   -22.086 1.000 19.741 0 34  GLU AAA CA    1 ? 
+ATOM   287  C  C     . GLU A 1 34  ? -4.121  4.944   -20.840 1.000 20.285 0 34  GLU AAA C     1 ? 
+ATOM   288  O  O     . GLU A 1 34  ? -4.925  4.356   -20.194 1.000 28.755 0 34  GLU AAA O     1 ? 
+ATOM   289  C  CB    . GLU A 1 34  ? -4.960  4.479   -23.101 1.000 18.365 0 34  GLU AAA CB    1 ? 
+ATOM   290  C  CG    . GLU A 1 34  ? -5.855  4.984   -24.109 1.000 21.523 0 34  GLU AAA CG    1 ? 
+ATOM   291  C  CD    . GLU A 1 34  ? -6.120  3.906   -25.076 1.000 18.389 0 34  GLU AAA CD    1 ? 
+ATOM   292  O  OE1   . GLU A 1 34  ? -5.199  3.491   -25.863 1.000 17.009 0 34  GLU AAA OE1   1 ? 
+ATOM   293  O  OE2   . GLU A 1 34  ? -7.245  3.500   -25.091 1.000 21.877 0 34  GLU AAA OE2   1 ? 
+ATOM   294  N  N     . ILE A 1 35  ? -2.855  4.896   -20.600 1.000 14.621 0 35  ILE AAA N     1 ? 
+ATOM   295  C  CA    . ILE A 1 35  ? -2.245  4.021   -19.558 1.000 13.876 0 35  ILE AAA CA    1 ? 
+ATOM   296  C  C     . ILE A 1 35  ? -1.848  4.869   -18.370 1.000 10.982 0 35  ILE AAA C     1 ? 
+ATOM   297  O  O     . ILE A 1 35  ? -2.017  4.462   -17.250 1.000 10.755 0 35  ILE AAA O     1 ? 
+ATOM   298  C  CB    . ILE A 1 35  ? -1.002  3.259   -20.106 1.000 12.409 0 35  ILE AAA CB    1 ? 
+ATOM   299  C  CG1   . ILE A 1 35  ? -1.366  2.304   -21.218 1.000 12.917 0 35  ILE AAA CG1   1 ? 
+ATOM   300  C  CG2   . ILE A 1 35  ? -0.270  2.548   -18.961 1.000 12.530 0 35  ILE AAA CG2   1 ? 
+ATOM   301  C  CD1   . ILE A 1 35  ? -0.155  1.855   -22.024 1.000 14.681 0 35  ILE AAA CD1   1 ? 
+ATOM   302  N  N     . LEU A 1 36  ? -1.237  6.048   -18.630 1.000 11.388 0 36  LEU AAA N     1 ? 
+ATOM   303  C  CA    . LEU A 1 36  ? -0.643  6.770   -17.514 1.000 10.558 0 36  LEU AAA CA    1 ? 
+ATOM   304  C  C     . LEU A 1 36  ? -1.699  7.092   -16.469 1.000 9.208  0 36  LEU AAA C     1 ? 
+ATOM   305  O  O     . LEU A 1 36  ? -2.787  7.591   -16.786 1.000 10.292 0 36  LEU AAA O     1 ? 
+ATOM   306  C  CB    . LEU A 1 36  ? 0.041   8.051   -17.981 1.000 11.600 0 36  LEU AAA CB    1 ? 
+ATOM   307  C  CG    . LEU A 1 36  ? 1.255   7.858   -18.898 1.000 13.081 0 36  LEU AAA CG    1 ? 
+ATOM   308  C  CD1   . LEU A 1 36  ? 1.774   9.229   -19.315 1.000 16.099 0 36  LEU AAA CD1   1 ? 
+ATOM   309  C  CD2   . LEU A 1 36  ? 2.359   7.074   -18.224 1.000 16.031 0 36  LEU AAA CD2   1 ? 
+ATOM   310  N  N     . GLY A 1 37  ? -1.359  6.875   -15.208 1.000 9.223  0 37  GLY AAA N     1 ? 
+ATOM   311  C  CA    . GLY A 1 37  ? -2.237  7.129   -14.082 1.000 10.058 0 37  GLY AAA CA    1 ? 
+ATOM   312  C  C     . GLY A 1 37  ? -3.138  5.951   -13.719 1.000 10.847 0 37  GLY AAA C     1 ? 
+ATOM   313  O  O     . GLY A 1 37  ? -3.828  6.029   -12.698 1.000 13.685 0 37  GLY AAA O     1 ? 
+ATOM   314  N  N     . ARG A 1 38  ? -3.179  4.899   -14.512 1.000 10.813 0 38  ARG AAA N     1 ? 
+ATOM   315  C  CA    A ARG A 1 38  ? -4.088  3.932   -13.887 0.500 12.360 0 38  ARG AAA CA    1 ? 
+ATOM   316  C  CA    B ARG A 1 38  ? -4.042  3.650   -14.344 0.500 8.671  0 38  ARG AAA CA    1 ? 
+ATOM   317  C  C     . ARG A 1 38  ? -3.329  2.768   -13.292 1.000 8.892  0 38  ARG AAA C     1 ? 
+ATOM   318  O  O     . ARG A 1 38  ? -2.110  2.678   -13.323 1.000 8.901  0 38  ARG AAA O     1 ? 
+ATOM   319  C  CB    A ARG A 1 38  ? -5.002  3.514   -14.973 0.500 12.537 0 38  ARG AAA CB    1 ? 
+ATOM   320  C  CB    B ARG A 1 38  ? -4.293  2.850   -15.624 0.500 6.915  0 38  ARG AAA CB    1 ? 
+ATOM   321  C  CG    A ARG A 1 38  ? -4.329  2.549   -15.913 0.500 11.543 0 38  ARG AAA CG    1 ? 
+ATOM   322  C  CG    B ARG A 1 38  ? -5.250  3.542   -16.601 0.500 7.289  0 38  ARG AAA CG    1 ? 
+ATOM   323  C  CD    A ARG A 1 38  ? -5.140  2.468   -17.208 0.500 11.333 0 38  ARG AAA CD    1 ? 
+ATOM   324  C  CD    B ARG A 1 38  ? -5.695  2.613   -17.762 0.500 10.121 0 38  ARG AAA CD    1 ? 
+ATOM   325  N  NE    A ARG A 1 38  ? -6.513  1.951   -17.021 0.500 11.035 0 38  ARG AAA NE    1 ? 
+ATOM   326  N  NE    B ARG A 1 38  ? -6.657  3.256   -18.639 0.500 12.789 0 38  ARG AAA NE    1 ? 
+ATOM   327  C  CZ    A ARG A 1 38  ? -7.410  1.721   -17.960 0.500 13.123 0 38  ARG AAA CZ    1 ? 
+ATOM   328  C  CZ    B ARG A 1 38  ? -7.303  2.723   -19.658 0.500 12.157 0 38  ARG AAA CZ    1 ? 
+ATOM   329  N  NH1   A ARG A 1 38  ? -7.107  2.043   -19.199 0.500 12.683 0 38  ARG AAA NH1   1 ? 
+ATOM   330  N  NH1   B ARG A 1 38  ? -7.078  1.494   -20.026 0.500 13.678 0 38  ARG AAA NH1   1 ? 
+ATOM   331  N  NH2   A ARG A 1 38  ? -8.634  1.213   -17.669 0.500 14.385 0 38  ARG AAA NH2   1 ? 
+ATOM   332  N  NH2   B ARG A 1 38  ? -8.171  3.436   -20.342 0.500 15.463 0 38  ARG AAA NH2   1 ? 
+ATOM   333  N  N     . ASN A 1 39  ? -4.082  1.959   -12.587 1.000 9.974  0 39  ASN AAA N     1 ? 
+ATOM   334  C  CA    . ASN A 1 39  ? -3.539  0.797   -11.861 1.000 9.039  0 39  ASN AAA CA    1 ? 
+ATOM   335  C  C     . ASN A 1 39  ? -3.360  -0.340  -12.874 1.000 9.302  0 39  ASN AAA C     1 ? 
+ATOM   336  O  O     . ASN A 1 39  ? -4.180  -0.507  -13.739 1.000 9.955  0 39  ASN AAA O     1 ? 
+ATOM   337  C  CB    . ASN A 1 39  ? -4.488  0.412   -10.739 1.000 8.452  0 39  ASN AAA CB    1 ? 
+ATOM   338  C  CG    . ASN A 1 39  ? -3.956  -0.703  -9.911  1.000 8.502  0 39  ASN AAA CG    1 ? 
+ATOM   339  O  OD1   . ASN A 1 39  ? -4.036  -1.876  -10.305 1.000 9.023  0 39  ASN AAA OD1   1 ? 
+ATOM   340  N  ND2   . ASN A 1 39  ? -3.395  -0.369  -8.778  1.000 9.349  0 39  ASN AAA ND2   1 ? 
+ATOM   341  N  N     . GLY A 1 40  ? -2.317  -1.148  -12.685 1.000 9.075  0 40  GLY AAA N     1 ? 
+ATOM   342  C  CA    . GLY A 1 40  ? -2.031  -2.275  -13.601 1.000 9.673  0 40  GLY AAA CA    1 ? 
+ATOM   343  C  C     . GLY A 1 40  ? -3.126  -3.339  -13.718 1.000 9.830  0 40  GLY AAA C     1 ? 
+ATOM   344  O  O     . GLY A 1 40  ? -3.064  -4.115  -14.645 1.000 11.157 0 40  GLY AAA O     1 ? 
+ATOM   345  N  N     . ARG A 1 41  ? -4.085  -3.357  -12.806 1.000 8.889  0 41  ARG AAA N     1 ? 
+ATOM   346  C  CA    . ARG A 1 41  ? -5.166  -4.337  -12.869 1.000 9.324  0 41  ARG AAA CA    1 ? 
+ATOM   347  C  C     . ARG A 1 41  ? -6.043  -4.161  -14.093 1.000 9.753  0 41  ARG AAA C     1 ? 
+ATOM   348  O  O     . ARG A 1 41  ? -6.855  -5.039  -14.364 1.000 10.756 0 41  ARG AAA O     1 ? 
+ATOM   349  C  CB    . ARG A 1 41  ? -5.990  -4.340  -11.588 1.000 9.086  0 41  ARG AAA CB    1 ? 
+ATOM   350  C  CG    . ARG A 1 41  ? -6.916  -3.139  -11.435 1.000 9.344  0 41  ARG AAA CG    1 ? 
+ATOM   351  C  CD    . ARG A 1 41  ? -7.789  -3.249  -10.182 1.000 10.082 0 41  ARG AAA CD    1 ? 
+ATOM   352  N  NE    . ARG A 1 41  ? -7.016  -3.155  -8.932  1.000 10.505 0 41  ARG AAA NE    1 ? 
+ATOM   353  C  CZ    . ARG A 1 41  ? -6.651  -1.992  -8.354  1.000 10.297 0 41  ARG AAA CZ    1 ? 
+ATOM   354  N  NH1   . ARG A 1 41  ? -6.963  -0.856  -8.915  1.000 10.306 0 41  ARG AAA NH1   1 ? 
+ATOM   355  N  NH2   . ARG A 1 41  ? -6.007  -2.017  -7.187  1.000 12.631 0 41  ARG AAA NH2   1 ? 
+ATOM   356  N  N     . PHE A 1 42  ? -5.925  -3.028  -14.801 1.000 9.363  0 42  PHE AAA N     1 ? 
+ATOM   357  C  CA    . PHE A 1 42  ? -6.825  -2.792  -15.955 1.000 10.309 0 42  PHE AAA CA    1 ? 
+ATOM   358  C  C     . PHE A 1 42  ? -6.635  -3.853  -17.012 1.000 9.797  0 42  PHE AAA C     1 ? 
+ATOM   359  O  O     . PHE A 1 42  ? -7.522  -4.015  -17.842 1.000 12.105 0 42  PHE AAA O     1 ? 
+ATOM   360  C  CB    . PHE A 1 42  ? -6.615  -1.412  -16.571 1.000 11.122 0 42  PHE AAA CB    1 ? 
+ATOM   361  C  CG    . PHE A 1 42  ? -5.412  -1.207  -17.426 1.000 9.892  0 42  PHE AAA CG    1 ? 
+ATOM   362  C  CD1   . PHE A 1 42  ? -4.164  -0.981  -16.921 1.000 10.915 0 42  PHE AAA CD1   1 ? 
+ATOM   363  C  CD2   . PHE A 1 42  ? -5.545  -1.239  -18.782 1.000 11.104 0 42  PHE AAA CD2   1 ? 
+ATOM   364  C  CE1   . PHE A 1 42  ? -3.085  -0.811  -17.773 1.000 10.594 0 42  PHE AAA CE1   1 ? 
+ATOM   365  C  CE2   . PHE A 1 42  ? -4.467  -1.020  -19.626 1.000 11.795 0 42  PHE AAA CE2   1 ? 
+ATOM   366  C  CZ    . PHE A 1 42  ? -3.243  -0.799  -19.123 1.000 10.919 0 42  PHE AAA CZ    1 ? 
+ATOM   367  N  N     . LEU A 1 43  ? -5.515  -4.578  -17.048 1.000 9.182  0 43  LEU AAA N     1 ? 
+ATOM   368  C  CA    . LEU A 1 43  ? -5.287  -5.656  -17.990 1.000 9.313  0 43  LEU AAA CA    1 ? 
+ATOM   369  C  C     . LEU A 1 43  ? -6.011  -6.935  -17.690 1.000 8.728  0 43  LEU AAA C     1 ? 
+ATOM   370  O  O     . LEU A 1 43  ? -6.061  -7.827  -18.539 1.000 10.085 0 43  LEU AAA O     1 ? 
+ATOM   371  C  CB    . LEU A 1 43  ? -3.792  -5.923  -18.090 1.000 9.262  0 43  LEU AAA CB    1 ? 
+ATOM   372  C  CG    . LEU A 1 43  ? -2.928  -4.817  -18.663 1.000 10.049 0 43  LEU AAA CG    1 ? 
+ATOM   373  C  CD1   . LEU A 1 43  ? -1.478  -5.249  -18.623 1.000 11.616 0 43  LEU AAA CD1   1 ? 
+ATOM   374  C  CD2   . LEU A 1 43  ? -3.309  -4.465  -20.093 1.000 11.026 0 43  LEU AAA CD2   1 ? 
+ATOM   375  N  N     . GLN A 1 44  ? -6.593  -7.031  -16.510 1.000 9.495  0 44  GLN AAA N     1 ? 
+ATOM   376  C  CA    . GLN A 1 44  ? -7.294  -8.262  -16.116 1.000 9.213  0 44  GLN AAA CA    1 ? 
+ATOM   377  C  C     . GLN A 1 44  ? -8.661  -8.301  -16.777 1.000 9.983  0 44  GLN AAA C     1 ? 
+ATOM   378  O  O     . GLN A 1 44  ? -9.208  -7.280  -17.205 1.000 11.203 0 44  GLN AAA O     1 ? 
+ATOM   379  C  CB    . GLN A 1 44  ? -7.385  -8.331  -14.596 1.000 9.276  0 44  GLN AAA CB    1 ? 
+ATOM   380  C  CG    . GLN A 1 44  ? -6.000  -8.391  -13.982 1.000 8.909  0 44  GLN AAA CG    1 ? 
+ATOM   381  C  CD    . GLN A 1 44  ? -5.948  -8.088  -12.515 1.000 9.034  0 44  GLN AAA CD    1 ? 
+ATOM   382  O  OE1   . GLN A 1 44  ? -6.986  -8.003  -11.820 1.000 9.625  0 44  GLN AAA OE1   1 ? 
+ATOM   383  N  NE2   . GLN A 1 44  ? -4.750  -7.899  -12.005 1.000 9.493  0 44  GLN AAA NE2   1 ? 
+ATOM   384  N  N     . GLY A 1 45  ? -9.276  -9.452  -16.714 1.000 9.800  0 45  GLY AAA N     1 ? 
+ATOM   385  C  CA    . GLY A 1 45  ? -10.643 -9.612  -17.244 1.000 10.762 0 45  GLY AAA CA    1 ? 
+ATOM   386  C  C     . GLY A 1 45  ? -11.208 -10.938 -16.784 1.000 10.439 0 45  GLY AAA C     1 ? 
+ATOM   387  O  O     . GLY A 1 45  ? -10.750 -11.532 -15.835 1.000 10.681 0 45  GLY AAA O     1 ? 
+ATOM   388  N  N     . PRO A 1 46  ? -12.282 -11.401 -17.464 1.000 10.096 0 46  PRO AAA N     1 ? 
+ATOM   389  C  CA    . PRO A 1 46  ? -13.084 -12.468 -16.905 1.000 9.499  0 46  PRO AAA CA    1 ? 
+ATOM   390  C  C     . PRO A 1 46  ? -12.309 -13.746 -16.584 1.000 9.987  0 46  PRO AAA C     1 ? 
+ATOM   391  O  O     . PRO A 1 46  ? -12.589 -14.380 -15.558 1.000 11.546 0 46  PRO AAA O     1 ? 
+ATOM   392  C  CB    . PRO A 1 46  ? -14.109 -12.708 -18.004 1.000 11.383 0 46  PRO AAA CB    1 ? 
+ATOM   393  C  CG    . PRO A 1 46  ? -14.327 -11.327 -18.548 1.000 12.253 0 46  PRO AAA CG    1 ? 
+ATOM   394  C  CD    . PRO A 1 46  ? -12.938 -10.742 -18.603 1.000 11.450 0 46  PRO AAA CD    1 ? 
+ATOM   395  N  N     . GLU A 1 47  ? -11.351 -14.142 -17.429 1.000 10.532 0 47  GLU AAA N     1 ? 
+ATOM   396  C  CA    A GLU A 1 47  ? -10.637 -15.410 -17.252 0.500 11.832 0 47  GLU AAA CA    1 ? 
+ATOM   397  C  CA    B GLU A 1 47  ? -10.651 -15.407 -17.186 0.500 12.402 0 47  GLU AAA CA    1 ? 
+ATOM   398  C  C     . GLU A 1 47  ? -9.498  -15.275 -16.207 1.000 11.890 0 47  GLU AAA C     1 ? 
+ATOM   399  O  O     . GLU A 1 47  ? -8.910  -16.308 -15.881 1.000 14.141 0 47  GLU AAA O     1 ? 
+ATOM   400  C  CB    A GLU A 1 47  ? -10.203 -15.938 -18.612 0.500 13.199 0 47  GLU AAA CB    1 ? 
+ATOM   401  C  CB    B GLU A 1 47  ? -9.992  -15.975 -18.407 0.500 15.062 0 47  GLU AAA CB    1 ? 
+ATOM   402  C  CG    A GLU A 1 47  ? -11.328 -16.170 -19.594 0.500 12.172 0 47  GLU AAA CG    1 ? 
+ATOM   403  C  CG    B GLU A 1 47  ? -10.961 -16.718 -19.234 0.500 15.703 0 47  GLU AAA CG    1 ? 
+ATOM   404  C  CD    A GLU A 1 47  ? -12.191 -17.422 -19.394 0.500 10.292 0 47  GLU AAA CD    1 ? 
+ATOM   405  C  CD    B GLU A 1 47  ? -10.307 -17.411 -20.398 0.500 13.730 0 47  GLU AAA CD    1 ? 
+ATOM   406  O  OE1   A GLU A 1 47  ? -13.064 -17.646 -20.270 0.500 13.916 0 47  GLU AAA OE1   1 ? 
+ATOM   407  O  OE1   B GLU A 1 47  ? -9.125  -17.727 -20.343 0.500 24.489 0 47  GLU AAA OE1   1 ? 
+ATOM   408  O  OE2   A GLU A 1 47  ? -11.991 -18.134 -18.469 0.500 11.516 0 47  GLU AAA OE2   1 ? 
+ATOM   409  O  OE2   B GLU A 1 47  ? -10.981 -17.591 -21.318 0.500 18.971 0 47  GLU AAA OE2   1 ? 
+ATOM   410  N  N     . THR A 1 48  ? -9.182  -14.065 -15.761 1.000 11.091 0 48  THR AAA N     1 ? 
+ATOM   411  C  CA    . THR A 1 48  ? -8.067  -13.923 -14.809 1.000 10.685 0 48  THR AAA CA    1 ? 
+ATOM   412  C  C     . THR A 1 48  ? -8.386  -14.621 -13.501 1.000 10.968 0 48  THR AAA C     1 ? 
+ATOM   413  O  O     . THR A 1 48  ? -9.463  -14.425 -12.962 1.000 13.036 0 48  THR AAA O     1 ? 
+ATOM   414  C  CB    . THR A 1 48  ? -7.818  -12.430 -14.554 1.000 10.087 0 48  THR AAA CB    1 ? 
+ATOM   415  O  OG1   . THR A 1 48  ? -7.663  -11.727 -15.780 1.000 10.109 0 48  THR AAA OG1   1 ? 
+ATOM   416  C  CG2   . THR A 1 48  ? -6.645  -12.212 -13.639 1.000 11.735 0 48  THR AAA CG2   1 ? 
+ATOM   417  N  N     . ASP A 1 49  ? -7.466  -15.426 -13.026 1.000 10.794 0 49  ASP AAA N     1 ? 
+ATOM   418  C  CA    . ASP A 1 49  ? -7.642  -16.170 -11.775 1.000 11.441 0 49  ASP AAA CA    1 ? 
+ATOM   419  C  C     . ASP A 1 49  ? -7.539  -15.189 -10.589 1.000 10.611 0 49  ASP AAA C     1 ? 
+ATOM   420  O  O     . ASP A 1 49  ? -6.459  -14.646 -10.327 1.000 10.900 0 49  ASP AAA O     1 ? 
+ATOM   421  C  CB    . ASP A 1 49  ? -6.621  -17.274 -11.741 1.000 11.599 0 49  ASP AAA CB    1 ? 
+ATOM   422  C  CG    . ASP A 1 49  ? -6.764  -18.196 -10.566 1.000 13.761 0 49  ASP AAA CG    1 ? 
+ATOM   423  O  OD1   . ASP A 1 49  ? -7.488  -17.865 -9.600  1.000 15.100 0 49  ASP AAA OD1   1 ? 
+ATOM   424  O  OD2   . ASP A 1 49  ? -6.226  -19.323 -10.642 1.000 17.320 0 49  ASP AAA OD2   1 ? 
+ATOM   425  N  N     . GLN A 1 50  ? -8.639  -15.018 -9.881  1.000 11.980 0 50  GLN AAA N     1 ? 
+ATOM   426  C  CA    . GLN A 1 50  ? -8.664  -14.091 -8.757  1.000 13.889 0 50  GLN AAA CA    1 ? 
+ATOM   427  C  C     . GLN A 1 50  ? -7.774  -14.578 -7.637  1.000 12.690 0 50  GLN AAA C     1 ? 
+ATOM   428  O  O     . GLN A 1 50  ? -7.316  -13.754 -6.809  1.000 13.862 0 50  GLN AAA O     1 ? 
+ATOM   429  C  CB    . GLN A 1 50  ? -10.076 -13.859 -8.261  1.000 15.275 0 50  GLN AAA CB    1 ? 
+ATOM   430  C  CG    . GLN A 1 50  ? -10.898 -13.208 -9.304  1.000 19.022 0 50  GLN AAA CG    1 ? 
+ATOM   431  C  CD    . GLN A 1 50  ? -10.321 -11.882 -9.631  1.000 25.048 0 50  GLN AAA CD    1 ? 
+ATOM   432  O  OE1   . GLN A 1 50  ? -9.988  -11.087 -8.718  1.000 24.915 0 50  GLN AAA OE1   1 ? 
+ATOM   433  N  NE2   . GLN A 1 50  ? -10.168 -11.683 -10.930 1.000 29.690 0 50  GLN AAA NE2   1 ? 
+ATOM   434  N  N     . ALA A 1 51  ? -7.483  -15.860 -7.526  1.000 13.066 0 51  ALA AAA N     1 ? 
+ATOM   435  C  CA    . ALA A 1 51  ? -6.535  -16.296 -6.490  1.000 13.900 0 51  ALA AAA CA    1 ? 
+ATOM   436  C  C     . ALA A 1 51  ? -5.141  -15.790 -6.803  1.000 12.185 0 51  ALA AAA C     1 ? 
+ATOM   437  O  O     . ALA A 1 51  ? -4.375  -15.448 -5.893  1.000 13.904 0 51  ALA AAA O     1 ? 
+ATOM   438  C  CB    . ALA A 1 51  ? -6.580  -17.810 -6.432  1.000 16.140 0 51  ALA AAA CB    1 ? 
+ATOM   439  N  N     . THR A 1 52  ? -4.769  -15.720 -8.067  1.000 11.467 0 52  THR AAA N     1 ? 
+ATOM   440  C  CA    . THR A 1 52  ? -3.457  -15.150 -8.453  1.000 10.973 0 52  THR AAA CA    1 ? 
+ATOM   441  C  C     . THR A 1 52  ? -3.412  -13.677 -8.162  1.000 11.586 0 52  THR AAA C     1 ? 
+ATOM   442  O  O     . THR A 1 52  ? -2.417  -13.161 -7.669  1.000 12.304 0 52  THR AAA O     1 ? 
+ATOM   443  C  CB    . THR A 1 52  ? -3.196  -15.426 -9.920  1.000 11.763 0 52  THR AAA CB    1 ? 
+ATOM   444  O  OG1   . THR A 1 52  ? -3.381  -16.826 -10.150 1.000 13.021 0 52  THR AAA OG1   1 ? 
+ATOM   445  C  CG2   . THR A 1 52  ? -1.800  -15.039 -10.295 1.000 12.220 0 52  THR AAA CG2   1 ? 
+ATOM   446  N  N     . VAL A 1 53  ? -4.511  -12.977 -8.459  1.000 11.049 0 53  VAL AAA N     1 ? 
+ATOM   447  C  CA    . VAL A 1 53  ? -4.612  -11.534 -8.166  1.000 11.261 0 53  VAL AAA CA    1 ? 
+ATOM   448  C  C     . VAL A 1 53  ? -4.400  -11.316 -6.674  1.000 12.122 0 53  VAL AAA C     1 ? 
+ATOM   449  O  O     . VAL A 1 53  ? -3.689  -10.392 -6.267  1.000 11.988 0 53  VAL AAA O     1 ? 
+ATOM   450  C  CB    . VAL A 1 53  ? -5.964  -11.032 -8.682  1.000 12.937 0 53  VAL AAA CB    1 ? 
+ATOM   451  C  CG1   . VAL A 1 53  ? -6.188  -9.595  -8.237  1.000 14.615 0 53  VAL AAA CG1   1 ? 
+ATOM   452  C  CG2   . VAL A 1 53  ? -6.074  -11.158 -10.167 1.000 14.378 0 53  VAL AAA CG2   1 ? 
+ATOM   453  N  N     . GLN A 1 54  ? -4.973  -12.145 -5.821  1.000 12.009 0 54  GLN AAA N     1 ? 
+ATOM   454  C  CA    . GLN A 1 54  ? -4.797  -11.967 -4.381  1.000 13.058 0 54  GLN AAA CA    1 ? 
+ATOM   455  C  C     . GLN A 1 54  ? -3.334  -12.155 -3.975  1.000 12.675 0 54  GLN AAA C     1 ? 
+ATOM   456  O  O     . GLN A 1 54  ? -2.860  -11.455 -3.058  1.000 12.706 0 54  GLN AAA O     1 ? 
+ATOM   457  C  CB    . GLN A 1 54  ? -5.706  -12.915 -3.608  1.000 15.550 0 54  GLN AAA CB    1 ? 
+ATOM   458  C  CG    . GLN A 1 54  ? -5.671  -12.664 -2.129  1.000 22.133 0 54  GLN AAA CG    1 ? 
+ATOM   459  C  CD    . GLN A 1 54  ? -6.161  -11.280 -1.773  1.000 22.070 0 54  GLN AAA CD    1 ? 
+ATOM   460  O  OE1   . GLN A 1 54  ? -7.208  -10.814 -2.215  1.000 27.005 0 54  GLN AAA OE1   1 ? 
+ATOM   461  N  NE2   . GLN A 1 54  ? -5.369  -10.586 -0.979  1.000 24.267 0 54  GLN AAA NE2   1 ? 
+ATOM   462  N  N     . LYS A 1 55  ? -2.617  -13.103 -4.579  1.000 12.019 0 55  LYS AAA N     1 ? 
+ATOM   463  C  CA    . LYS A 1 55  ? -1.181  -13.241 -4.320  1.000 12.677 0 55  LYS AAA CA    1 ? 
+ATOM   464  C  C     . LYS A 1 55  ? -0.441  -11.976 -4.661  1.000 10.659 0 55  LYS AAA C     1 ? 
+ATOM   465  O  O     . LYS A 1 55  ? 0.464   -11.573 -3.907  1.000 11.450 0 55  LYS AAA O     1 ? 
+ATOM   466  C  CB    . LYS A 1 55  ? -0.583  -14.405 -5.100  1.000 13.633 0 55  LYS AAA CB    1 ? 
+ATOM   467  C  CG    . LYS A 1 55  ? -1.019  -15.795 -4.723  1.000 17.511 0 55  LYS AAA CG    1 ? 
+ATOM   468  C  CD    . LYS A 1 55  ? -0.318  -16.869 -5.571  1.000 21.722 0 55  LYS AAA CD    1 ? 
+ATOM   469  C  CE    . LYS A 1 55  ? -0.907  -18.191 -5.290  1.000 31.823 0 55  LYS AAA CE    1 ? 
+ATOM   470  N  NZ    . LYS A 1 55  ? -0.254  -19.167 -6.180  1.000 33.977 0 55  LYS AAA NZ    1 ? 
+ATOM   471  N  N     . ILE A 1 56  ? -0.808  -11.317 -5.747  1.000 10.255 0 56  ILE AAA N     1 ? 
+ATOM   472  C  CA    . ILE A 1 56  ? -0.176  -10.037 -6.096  1.000 9.834  0 56  ILE AAA CA    1 ? 
+ATOM   473  C  C     . ILE A 1 56  ? -0.506  -8.983  -5.036  1.000 9.936  0 56  ILE AAA C     1 ? 
+ATOM   474  O  O     . ILE A 1 56  ? 0.429   -8.271  -4.571  1.000 10.447 0 56  ILE AAA O     1 ? 
+ATOM   475  C  CB    . ILE A 1 56  ? -0.589  -9.533  -7.471  1.000 9.468  0 56  ILE AAA CB    1 ? 
+ATOM   476  C  CG1   . ILE A 1 56  ? -0.264  -10.510 -8.584  1.000 9.706  0 56  ILE AAA CG1   1 ? 
+ATOM   477  C  CG2   . ILE A 1 56  ? 0.025   -8.157  -7.710  1.000 10.518 0 56  ILE AAA CG2   1 ? 
+ATOM   478  C  CD1   . ILE A 1 56  ? -0.934  -10.201 -9.873  1.000 10.031 0 56  ILE AAA CD1   1 ? 
+ATOM   479  N  N     . GLN A 1 57  ? -1.751  -8.896  -4.643  1.000 10.331 0 57  GLN AAA N     1 ? 
+ATOM   480  C  CA    . GLN A 1 57  ? -2.139  -7.895  -3.669  1.000 10.840 0 57  GLN AAA CA    1 ? 
+ATOM   481  C  C     . GLN A 1 57  ? -1.317  -8.078  -2.380  1.000 10.651 0 57  GLN AAA C     1 ? 
+ATOM   482  O  O     . GLN A 1 57  ? -0.849  -7.094  -1.752  1.000 12.153 0 57  GLN AAA O     1 ? 
+ATOM   483  C  CB    . GLN A 1 57  ? -3.639  -8.019  -3.381  1.000 13.069 0 57  GLN AAA CB    1 ? 
+ATOM   484  C  CG    . GLN A 1 57  ? -4.148  -6.855  -2.541  1.000 15.660 0 57  GLN AAA CG    1 ? 
+ATOM   485  C  CD    . GLN A 1 57  ? -5.541  -7.158  -2.014  1.000 19.032 0 57  GLN AAA CD    1 ? 
+ATOM   486  O  OE1   . GLN A 1 57  ? -5.726  -7.505  -0.861  1.000 27.050 0 57  GLN AAA OE1   1 ? 
+ATOM   487  N  NE2   . GLN A 1 57  ? -6.552  -7.069  -2.864  1.000 23.220 0 57  GLN AAA NE2   1 ? 
+ATOM   488  N  N     . ASP A 1 58  ? -1.130  -9.313  -1.940  1.000 10.888 0 58  ASP AAA N     1 ? 
+ATOM   489  C  CA    . ASP A 1 58  ? -0.381  -9.569  -0.705  1.000 11.900 0 58  ASP AAA CA    1 ? 
+ATOM   490  C  C     . ASP A 1 58  ? 1.092   -9.217  -0.887  1.000 12.056 0 58  ASP AAA C     1 ? 
+ATOM   491  O  O     . ASP A 1 58  ? 1.740   -8.680  0.070   1.000 12.562 0 58  ASP AAA O     1 ? 
+ATOM   492  C  CB    . ASP A 1 58  ? -0.432  -11.056 -0.375  1.000 14.662 0 58  ASP AAA CB    1 ? 
+ATOM   493  C  CG    . ASP A 1 58  ? -1.790  -11.614 0.063   1.000 20.536 0 58  ASP AAA CG    1 ? 
+ATOM   494  O  OD1   . ASP A 1 58  ? -2.660  -10.818 0.327   1.000 18.866 0 58  ASP AAA OD1   1 ? 
+ATOM   495  O  OD2   . ASP A 1 58  ? -1.977  -12.836 0.077   1.000 25.171 0 58  ASP AAA OD2   1 ? 
+ATOM   496  N  N     . ALA A 1 59  ? 1.655   -9.464  -2.048  1.000 11.246 0 59  ALA AAA N     1 ? 
+ATOM   497  C  CA    . ALA A 1 59  ? 3.061   -9.144  -2.319  1.000 10.696 0 59  ALA AAA CA    1 ? 
+ATOM   498  C  C     . ALA A 1 59  ? 3.226   -7.620  -2.252  1.000 10.353 0 59  ALA AAA C     1 ? 
+ATOM   499  O  O     . ALA A 1 59  ? 4.241   -7.117  -1.728  1.000 11.783 0 59  ALA AAA O     1 ? 
+ATOM   500  C  CB    . ALA A 1 59  ? 3.519   -9.723  -3.600  1.000 10.814 0 59  ALA AAA CB    1 ? 
+ATOM   501  N  N     . ILE A 1 60  ? 2.290   -6.884  -2.829  1.000 10.533 0 60  ILE AAA N     1 ? 
+ATOM   502  C  CA    A ILE A 1 60  ? 2.377   -5.408  -2.795  0.500 10.479 0 60  ILE AAA CA    1 ? 
+ATOM   503  C  CA    B ILE A 1 60  ? 2.340   -5.395  -2.823  0.500 10.685 0 60  ILE AAA CA    1 ? 
+ATOM   504  C  C     . ILE A 1 60  ? 2.275   -4.945  -1.361  1.000 10.433 0 60  ILE AAA C     1 ? 
+ATOM   505  O  O     . ILE A 1 60  ? 3.045   -4.070  -0.950  1.000 11.233 0 60  ILE AAA O     1 ? 
+ATOM   506  C  CB    A ILE A 1 60  ? 1.300   -4.821  -3.706  0.500 11.558 0 60  ILE AAA CB    1 ? 
+ATOM   507  C  CB    B ILE A 1 60  ? 1.238   -4.793  -3.741  0.500 11.247 0 60  ILE AAA CB    1 ? 
+ATOM   508  C  CG1   A ILE A 1 60  ? 1.733   -5.038  -5.156  0.500 11.233 0 60  ILE AAA CG1   1 ? 
+ATOM   509  C  CG1   B ILE A 1 60  ? 1.337   -5.225  -5.218  0.500 11.685 0 60  ILE AAA CG1   1 ? 
+ATOM   510  C  CG2   A ILE A 1 60  ? 1.077   -3.387  -3.345  0.500 10.868 0 60  ILE AAA CG2   1 ? 
+ATOM   511  C  CG2   B ILE A 1 60  ? 1.258   -3.301  -3.653  0.500 11.635 0 60  ILE AAA CG2   1 ? 
+ATOM   512  C  CD1   A ILE A 1 60  ? 0.686   -4.761  -6.134  0.500 11.590 0 60  ILE AAA CD1   1 ? 
+ATOM   513  C  CD1   B ILE A 1 60  ? 2.695   -4.991  -5.861  0.500 12.942 0 60  ILE AAA CD1   1 ? 
+ATOM   514  N  N     . ARG A 1 61  ? 1.347   -5.469  -0.601  1.000 11.080 0 61  ARG AAA N     1 ? 
+ATOM   515  C  CA    . ARG A 1 61  ? 1.184   -5.084  0.811   1.000 11.751 0 61  ARG AAA CA    1 ? 
+ATOM   516  C  C     . ARG A 1 61  ? 2.500   -5.261  1.585   1.000 11.073 0 61  ARG AAA C     1 ? 
+ATOM   517  O  O     . ARG A 1 61  ? 2.930   -4.381  2.344   1.000 12.317 0 61  ARG AAA O     1 ? 
+ATOM   518  C  CB    . ARG A 1 61  ? 0.078   -5.941  1.454   1.000 14.760 0 61  ARG AAA CB    1 ? 
+ATOM   519  C  CG    . ARG A 1 61  ? -0.074  -5.828  2.974   1.000 16.752 0 61  ARG AAA CG    1 ? 
+ATOM   520  C  CD    . ARG A 1 61  ? -0.771  -7.065  3.635   1.000 16.335 0 61  ARG AAA CD    1 ? 
+ATOM   521  N  NE    . ARG A 1 61  ? 0.021   -8.306  3.530   1.000 19.414 0 61  ARG AAA NE    1 ? 
+ATOM   522  C  CZ    . ARG A 1 61  ? -0.460  -9.514  3.392   1.000 20.772 0 61  ARG AAA CZ    1 ? 
+ATOM   523  N  NH1   . ARG A 1 61  ? -1.761  -9.680  3.364   1.000 29.581 0 61  ARG AAA NH1   1 ? 
+ATOM   524  N  NH2   . ARG A 1 61  ? 0.333   -10.562 3.307   1.000 21.596 0 61  ARG AAA NH2   1 ? 
+ATOM   525  N  N     . ASP A 1 62  ? 3.092   -6.424  1.378   1.000 11.504 0 62  ASP AAA N     1 ? 
+ATOM   526  C  CA    . ASP A 1 62  ? 4.330   -6.833  2.079   1.000 11.303 0 62  ASP AAA CA    1 ? 
+ATOM   527  C  C     . ASP A 1 62  ? 5.598   -6.281  1.429   1.000 11.511 0 62  ASP AAA C     1 ? 
+ATOM   528  O  O     . ASP A 1 62  ? 6.688   -6.436  1.956   1.000 12.981 0 62  ASP AAA O     1 ? 
+ATOM   529  C  CB    . ASP A 1 62  ? 4.393   -8.333  2.196   1.000 13.877 0 62  ASP AAA CB    1 ? 
+ATOM   530  C  CG    . ASP A 1 62  ? 3.395   -8.909  3.146   1.000 15.089 0 62  ASP AAA CG    1 ? 
+ATOM   531  O  OD1   . ASP A 1 62  ? 2.822   -8.151  3.956   1.000 16.486 0 62  ASP AAA OD1   1 ? 
+ATOM   532  O  OD2   . ASP A 1 62  ? 3.129   -10.123 3.027   1.000 18.306 0 62  ASP AAA OD2   1 ? 
+ATOM   533  N  N     . GLN A 1 63  ? 5.423   -5.531  0.329   1.000 10.950 0 63  GLN AAA N     1 ? 
+ATOM   534  C  CA    . GLN A 1 63  ? 6.537   -4.957  -0.426  1.000 11.014 0 63  GLN AAA CA    1 ? 
+ATOM   535  C  C     . GLN A 1 63  ? 7.565   -6.011  -0.732  1.000 11.434 0 63  GLN AAA C     1 ? 
+ATOM   536  O  O     . GLN A 1 63  ? 8.777   -5.866  -0.484  1.000 13.190 0 63  GLN AAA O     1 ? 
+ATOM   537  C  CB    . GLN A 1 63  ? 7.110   -3.719  0.281   1.000 10.661 0 63  GLN AAA CB    1 ? 
+ATOM   538  C  CG    . GLN A 1 63  ? 6.035   -2.679  0.493   1.000 11.275 0 63  GLN AAA CG    1 ? 
+ATOM   539  C  CD    . GLN A 1 63  ? 6.438   -1.490  1.312   1.000 10.523 0 63  GLN AAA CD    1 ? 
+ATOM   540  O  OE1   . GLN A 1 63  ? 7.555   -1.292  1.715   1.000 10.998 0 63  GLN AAA OE1   1 ? 
+ATOM   541  N  NE2   . GLN A 1 63  ? 5.455   -0.622  1.516   1.000 12.780 0 63  GLN AAA NE2   1 ? 
+ATOM   542  N  N     . ARG A 1 64  ? 7.103   -7.148  -1.284  1.000 11.717 0 64  ARG AAA N     1 ? 
+ATOM   543  C  CA    . ARG A 1 64  ? 7.978   -8.287  -1.638  1.000 11.864 0 64  ARG AAA CA    1 ? 
+ATOM   544  C  C     . ARG A 1 64  ? 7.856   -8.569  -3.118  1.000 12.087 0 64  ARG AAA C     1 ? 
+ATOM   545  O  O     . ARG A 1 64  ? 6.794   -8.415  -3.702  1.000 14.357 0 64  ARG AAA O     1 ? 
+ATOM   546  C  CB    . ARG A 1 64  ? 7.603   -9.562  -0.873  1.000 16.091 0 64  ARG AAA CB    1 ? 
+ATOM   547  C  CG    . ARG A 1 64  ? 7.791   -9.434  0.631   1.000 20.703 0 64  ARG AAA CG    1 ? 
+ATOM   548  C  CD    . ARG A 1 64  ? 7.668   -10.668 1.512   1.000 27.108 0 64  ARG AAA CD    1 ? 
+ATOM   549  N  NE    . ARG A 1 64  ? 8.884   -11.445 1.382   1.000 27.429 0 64  ARG AAA NE    1 ? 
+ATOM   550  C  CZ    . ARG A 1 64  ? 10.044  -11.266 2.079   1.000 29.902 0 64  ARG AAA CZ    1 ? 
+ATOM   551  N  NH1   . ARG A 1 64  ? 11.112  -12.002 1.829   1.000 32.660 0 64  ARG AAA NH1   1 ? 
+ATOM   552  N  NH2   . ARG A 1 64  ? 10.185  -10.327 2.990   1.000 26.813 0 64  ARG AAA NH2   1 ? 
+ATOM   553  N  N     . GLU A 1 65  ? 8.963   -9.002  -3.681  1.000 10.996 0 65  GLU AAA N     1 ? 
+ATOM   554  C  CA    A GLU A 1 65  ? 8.922   -9.380  -5.108  0.500 11.890 0 65  GLU AAA CA    1 ? 
+ATOM   555  C  CA    B GLU A 1 65  ? 9.102   -9.506  -5.080  0.500 12.787 0 65  GLU AAA CA    1 ? 
+ATOM   556  C  C     . GLU A 1 65  ? 8.108   -10.666 -5.270  1.000 12.572 0 65  GLU AAA C     1 ? 
+ATOM   557  O  O     . GLU A 1 65  ? 8.024   -11.497 -4.372  1.000 14.909 0 65  GLU AAA O     1 ? 
+ATOM   558  C  CB    A GLU A 1 65  ? 10.312  -9.565  -5.716  0.500 12.777 0 65  GLU AAA CB    1 ? 
+ATOM   559  C  CB    B GLU A 1 65  ? 10.573  -9.932  -5.336  0.500 15.073 0 65  GLU AAA CB    1 ? 
+ATOM   560  C  CG    A GLU A 1 65  ? 11.081  -10.682 -5.056  0.500 20.772 0 65  GLU AAA CG    1 ? 
+ATOM   561  C  CG    B GLU A 1 65  ? 10.992  -10.232 -6.778  0.500 15.948 0 65  GLU AAA CG    1 ? 
+ATOM   562  C  CD    A GLU A 1 65  ? 11.811  -11.722 -5.899  0.500 25.054 0 65  GLU AAA CD    1 ? 
+ATOM   563  C  CD    B GLU A 1 65  ? 12.502  -10.377 -7.007  0.500 18.811 0 65  GLU AAA CD    1 ? 
+ATOM   564  O  OE1   A GLU A 1 65  ? 11.740  -11.674 -7.175  0.500 27.234 0 65  GLU AAA OE1   1 ? 
+ATOM   565  O  OE1   B GLU A 1 65  ? 13.239  -10.354 -6.019  0.500 19.285 0 65  GLU AAA OE1   1 ? 
+ATOM   566  O  OE2   A GLU A 1 65  ? 12.410  -12.624 -5.267  0.500 41.786 0 65  GLU AAA OE2   1 ? 
+ATOM   567  O  OE2   B GLU A 1 65  ? 12.949  -10.540 -8.187  0.500 19.132 0 65  GLU AAA OE2   1 ? 
+ATOM   568  N  N     . ILE A 1 66  ? 7.493   -10.779 -6.432  1.000 11.886 0 66  ILE AAA N     1 ? 
+ATOM   569  C  CA    . ILE A 1 66  ? 6.734   -11.979 -6.795  1.000 12.086 0 66  ILE AAA CA    1 ? 
+ATOM   570  C  C     . ILE A 1 66  ? 6.765   -12.156 -8.305  1.000 10.308 0 66  ILE AAA C     1 ? 
+ATOM   571  O  O     . ILE A 1 66  ? 6.780   -11.160 -9.019  1.000 11.331 0 66  ILE AAA O     1 ? 
+ATOM   572  C  CB    . ILE A 1 66  ? 5.294   -11.877 -6.279  1.000 13.488 0 66  ILE AAA CB    1 ? 
+ATOM   573  C  CG1   . ILE A 1 66  ? 4.532   -13.193 -6.355  1.000 15.763 0 66  ILE AAA CG1   1 ? 
+ATOM   574  C  CG2   . ILE A 1 66  ? 4.539   -10.717 -6.908  1.000 13.802 0 66  ILE AAA CG2   1 ? 
+ATOM   575  C  CD1   . ILE A 1 66  ? 3.239   -13.183 -5.608  1.000 19.496 0 66  ILE AAA CD1   1 ? 
+ATOM   576  N  N     . THR A 1 67  ? 6.651   -13.383 -8.749  1.000 9.988  0 67  THR AAA N     1 ? 
+ATOM   577  C  CA    . THR A 1 67  ? 6.342   -13.684 -10.139 1.000 9.147  0 67  THR AAA CA    1 ? 
+ATOM   578  C  C     . THR A 1 67  ? 5.089   -14.548 -10.164 1.000 9.448  0 67  THR AAA C     1 ? 
+ATOM   579  O  O     . THR A 1 67  ? 5.018   -15.540 -9.434  1.000 12.111 0 67  THR AAA O     1 ? 
+ATOM   580  C  CB    . THR A 1 67  ? 7.464   -14.321 -10.943 1.000 13.666 0 67  THR AAA CB    1 ? 
+ATOM   581  O  OG1   . THR A 1 67  ? 8.620   -13.464 -10.930 1.000 15.498 0 67  THR AAA OG1   1 ? 
+ATOM   582  C  CG2   . THR A 1 67  ? 7.071   -14.623 -12.377 1.000 15.782 0 67  THR AAA CG2   1 ? 
+ATOM   583  N  N     . VAL A 1 68  ? 4.130   -14.197 -10.987 1.000 9.083  0 68  VAL AAA N     1 ? 
+ATOM   584  C  CA    . VAL A 1 68  ? 2.920   -15.014 -11.207 1.000 9.552  0 68  VAL AAA CA    1 ? 
+ATOM   585  C  C     . VAL A 1 68  ? 2.686   -15.099 -12.684 1.000 9.176  0 68  VAL AAA C     1 ? 
+ATOM   586  O  O     . VAL A 1 68  ? 3.182   -14.295 -13.457 1.000 10.079 0 68  VAL AAA O     1 ? 
+ATOM   587  C  CB    . VAL A 1 68  ? 1.697   -14.430 -10.499 1.000 10.693 0 68  VAL AAA CB    1 ? 
+ATOM   588  C  CG1   . VAL A 1 68  ? 1.858   -14.426 -8.992  1.000 14.487 0 68  VAL AAA CG1   1 ? 
+ATOM   589  C  CG2   . VAL A 1 68  ? 1.350   -13.032 -11.007 1.000 12.101 0 68  VAL AAA CG2   1 ? 
+ATOM   590  N  N     . GLN A 1 69  ? 1.880   -16.081 -13.103 1.000 9.258  0 69  GLN AAA N     1 ? 
+ATOM   591  C  CA    . GLN A 1 69  ? 1.434   -16.193 -14.489 1.000 8.972  0 69  GLN AAA CA    1 ? 
+ATOM   592  C  C     . GLN A 1 69  ? -0.066  -16.045 -14.490 1.000 9.213  0 69  GLN AAA C     1 ? 
+ATOM   593  O  O     . GLN A 1 69  ? -0.730  -16.841 -13.804 1.000 9.601  0 69  GLN AAA O     1 ? 
+ATOM   594  C  CB    . GLN A 1 69  ? 1.875   -17.502 -15.126 1.000 9.604  0 69  GLN AAA CB    1 ? 
+ATOM   595  C  CG    . GLN A 1 69  ? 1.707   -17.528 -16.644 1.000 10.297 0 69  GLN AAA CG    1 ? 
+ATOM   596  C  CD    . GLN A 1 69  ? 2.087   -18.876 -17.198 1.000 10.725 0 69  GLN AAA CD    1 ? 
+ATOM   597  O  OE1   . GLN A 1 69  ? 3.269   -19.236 -17.249 1.000 12.257 0 69  GLN AAA OE1   1 ? 
+ATOM   598  N  NE2   . GLN A 1 69  ? 1.137   -19.654 -17.640 1.000 11.260 0 69  GLN AAA NE2   1 ? 
+ATOM   599  N  N     . LEU A 1 70  ? -0.620  -15.077 -15.229 1.000 8.946  0 70  LEU AAA N     1 ? 
+ATOM   600  C  CA    . LEU A 1 70  ? -2.073  -14.826 -15.210 1.000 8.544  0 70  LEU AAA CA    1 ? 
+ATOM   601  C  C     . LEU A 1 70  ? -2.532  -14.382 -16.570 1.000 8.463  0 70  LEU AAA C     1 ? 
+ATOM   602  O  O     . LEU A 1 70  ? -1.773  -13.832 -17.358 1.000 9.622  0 70  LEU AAA O     1 ? 
+ATOM   603  C  CB    . LEU A 1 70  ? -2.495  -13.885 -14.078 1.000 8.737  0 70  LEU AAA CB    1 ? 
+ATOM   604  C  CG    . LEU A 1 70  ? -2.329  -12.380 -14.272 1.000 9.251  0 70  LEU AAA CG    1 ? 
+ATOM   605  C  CD1   . LEU A 1 70  ? -2.933  -11.663 -13.099 1.000 9.840  0 70  LEU AAA CD1   1 ? 
+ATOM   606  C  CD2   . LEU A 1 70  ? -0.899  -11.961 -14.505 1.000 10.441 0 70  LEU AAA CD2   1 ? 
+ATOM   607  N  N     . ILE A 1 71  ? -3.821  -14.563 -16.813 1.000 8.862  0 71  ILE AAA N     1 ? 
+ATOM   608  C  CA    A ILE A 1 71  ? -4.456  -14.113 -18.081 0.500 9.552  0 71  ILE AAA CA    1 ? 
+ATOM   609  C  CA    B ILE A 1 71  ? -4.421  -14.108 -18.091 0.500 9.361  0 71  ILE AAA CA    1 ? 
+ATOM   610  C  C     . ILE A 1 71  ? -4.682  -12.607 -18.037 1.000 8.804  0 71  ILE AAA C     1 ? 
+ATOM   611  O  O     . ILE A 1 71  ? -5.257  -12.091 -17.064 1.000 9.431  0 71  ILE AAA O     1 ? 
+ATOM   612  C  CB    A ILE A 1 71  ? -5.779  -14.854 -18.338 0.500 9.221  0 71  ILE AAA CB    1 ? 
+ATOM   613  C  CB    B ILE A 1 71  ? -5.688  -14.908 -18.432 0.500 9.473  0 71  ILE AAA CB    1 ? 
+ATOM   614  C  CG1   A ILE A 1 71  ? -5.538  -16.309 -18.771 0.500 10.364 0 71  ILE AAA CG1   1 ? 
+ATOM   615  C  CG1   B ILE A 1 71  ? -5.323  -16.389 -18.638 0.500 12.006 0 71  ILE AAA CG1   1 ? 
+ATOM   616  C  CG2   A ILE A 1 71  ? -6.664  -14.088 -19.296 0.500 10.461 0 71  ILE AAA CG2   1 ? 
+ATOM   617  C  CG2   B ILE A 1 71  ? -6.396  -14.309 -19.632 0.500 10.226 0 71  ILE AAA CG2   1 ? 
+ATOM   618  C  CD1   A ILE A 1 71  ? -4.982  -16.477 -20.166 0.500 11.390 0 71  ILE AAA CD1   1 ? 
+ATOM   619  C  CD1   B ILE A 1 71  ? -6.467  -17.320 -18.776 0.500 15.077 0 71  ILE AAA CD1   1 ? 
+ATOM   620  N  N     . ASN A 1 72  ? -4.248  -11.926 -19.075 1.000 8.155  0 72  ASN AAA N     1 ? 
+ATOM   621  C  CA    . ASN A 1 72  ? -4.533  -10.525 -19.292 1.000 9.003  0 72  ASN AAA CA    1 ? 
+ATOM   622  C  C     . ASN A 1 72  ? -5.111  -10.383 -20.707 1.000 9.068  0 72  ASN AAA C     1 ? 
+ATOM   623  O  O     . ASN A 1 72  ? -5.172  -11.319 -21.486 1.000 9.701  0 72  ASN AAA O     1 ? 
+ATOM   624  C  CB    . ASN A 1 72  ? -3.269  -9.691  -19.128 1.000 8.361  0 72  ASN AAA CB    1 ? 
+ATOM   625  C  CG    . ASN A 1 72  ? -2.855  -9.319  -17.719 1.000 8.024  0 72  ASN AAA CG    1 ? 
+ATOM   626  O  OD1   . ASN A 1 72  ? -1.815  -8.621  -17.591 1.000 8.878  0 72  ASN AAA OD1   1 ? 
+ATOM   627  N  ND2   . ASN A 1 72  ? -3.576  -9.677  -16.665 1.000 8.747  0 72  ASN AAA ND2   1 ? 
+ATOM   628  N  N     . TYR A 1 73  ? -5.546  -9.155  -20.994 1.000 9.084  0 73  TYR AAA N     1 ? 
+ATOM   629  C  CA    . TYR A 1 73  ? -6.291  -8.842  -22.228 1.000 9.565  0 73  TYR AAA CA    1 ? 
+ATOM   630  C  C     . TYR A 1 73  ? -5.683  -7.591  -22.879 1.000 9.555  0 73  TYR AAA C     1 ? 
+ATOM   631  O  O     . TYR A 1 73  ? -5.387  -6.596  -22.191 1.000 10.801 0 73  TYR AAA O     1 ? 
+ATOM   632  C  CB    . TYR A 1 73  ? -7.742  -8.546  -21.870 1.000 10.467 0 73  TYR AAA CB    1 ? 
+ATOM   633  C  CG    . TYR A 1 73  ? -8.522  -9.727  -21.374 1.000 10.620 0 73  TYR AAA CG    1 ? 
+ATOM   634  C  CD1   . TYR A 1 73  ? -8.395  -10.193 -20.090 1.000 10.238 0 73  TYR AAA CD1   1 ? 
+ATOM   635  C  CD2   . TYR A 1 73  ? -9.409  -10.405 -22.199 1.000 11.825 0 73  TYR AAA CD2   1 ? 
+ATOM   636  C  CE1   . TYR A 1 73  ? -9.071  -11.318 -19.636 1.000 11.020 0 73  TYR AAA CE1   1 ? 
+ATOM   637  C  CE2   . TYR A 1 73  ? -10.164 -11.462 -21.751 1.000 13.204 0 73  TYR AAA CE2   1 ? 
+ATOM   638  C  CZ    . TYR A 1 73  ? -9.939  -11.975 -20.490 1.000 12.025 0 73  TYR AAA CZ    1 ? 
+ATOM   639  O  OH    . TYR A 1 73  ? -10.665 -13.035 -20.041 1.000 14.162 0 73  TYR AAA OH    1 ? 
+ATOM   640  N  N     . THR A 1 74  ? -5.515  -7.636  -24.182 1.000 10.071 0 74  THR AAA N     1 ? 
+ATOM   641  C  CA    . THR A 1 74  ? -5.171  -6.446  -24.935 1.000 10.448 0 74  THR AAA CA    1 ? 
+ATOM   642  C  C     . THR A 1 74  ? -6.368  -5.512  -25.084 1.000 11.332 0 74  THR AAA C     1 ? 
+ATOM   643  O  O     . THR A 1 74  ? -7.511  -5.889  -24.769 1.000 12.153 0 74  THR AAA O     1 ? 
+ATOM   644  C  CB    . THR A 1 74  ? -4.624  -6.806  -26.306 1.000 11.540 0 74  THR AAA CB    1 ? 
+ATOM   645  O  OG1   . THR A 1 74  ? -5.718  -7.248  -27.117 1.000 12.397 0 74  THR AAA OG1   1 ? 
+ATOM   646  C  CG2   . THR A 1 74  ? -3.494  -7.798  -26.288 1.000 11.128 0 74  THR AAA CG2   1 ? 
+ATOM   647  N  N     . LYS A 1 75  ? -6.117  -4.304  -25.558 1.000 11.037 0 75  LYS AAA N     1 ? 
+ATOM   648  C  CA    . LYS A 1 75  ? -7.191  -3.323  -25.804 1.000 12.425 0 75  LYS AAA CA    1 ? 
+ATOM   649  C  C     . LYS A 1 75  ? -8.295  -3.912  -26.669 1.000 13.546 0 75  LYS AAA C     1 ? 
+ATOM   650  O  O     . LYS A 1 75  ? -9.443  -3.526  -26.470 1.000 15.962 0 75  LYS AAA O     1 ? 
+ATOM   651  C  CB    . LYS A 1 75  ? -6.595  -2.046  -26.398 1.000 12.071 0 75  LYS AAA CB    1 ? 
+ATOM   652  C  CG    . LYS A 1 75  ? -7.607  -0.945  -26.615 1.000 13.847 0 75  LYS AAA CG    1 ? 
+ATOM   653  C  CD    . LYS A 1 75  ? -7.014  0.326   -27.096 1.000 16.994 0 75  LYS AAA CD    1 ? 
+ATOM   654  C  CE    . LYS A 1 75  ? -8.132  1.275   -27.492 1.000 22.018 0 75  LYS AAA CE    1 ? 
+ATOM   655  N  NZ    . LYS A 1 75  ? -7.621  2.631   -27.641 1.000 37.291 0 75  LYS AAA NZ    1 ? 
+ATOM   656  N  N     . SER A 1 76  ? -7.934  -4.707  -27.660 1.000 13.602 0 76  SER AAA N     1 ? 
+ATOM   657  C  CA    . SER A 1 76  ? -8.934  -5.308  -28.580 1.000 14.577 0 76  SER AAA CA    1 ? 
+ATOM   658  C  C     . SER A 1 76  ? -9.505  -6.586  -28.033 1.000 15.350 0 76  SER AAA C     1 ? 
+ATOM   659  O  O     . SER A 1 76  ? -10.234 -7.282  -28.766 1.000 17.840 0 76  SER AAA O     1 ? 
+ATOM   660  C  CB    . SER A 1 76  ? -8.346  -5.542  -29.955 1.000 16.188 0 76  SER AAA CB    1 ? 
+ATOM   661  O  OG    . SER A 1 76  ? -7.301  -6.468  -29.928 1.000 16.376 0 76  SER AAA OG    1 ? 
+ATOM   662  N  N     . GLY A 1 77  ? -9.214  -6.927  -26.790 1.000 13.697 0 77  GLY AAA N     1 ? 
+ATOM   663  C  CA    . GLY A 1 77  ? -9.866  -8.064  -26.123 1.000 14.285 0 77  GLY AAA CA    1 ? 
+ATOM   664  C  C     . GLY A 1 77  ? -9.173  -9.380  -26.340 1.000 13.523 0 77  GLY AAA C     1 ? 
+ATOM   665  O  O     . GLY A 1 77  ? -9.758  -10.398 -25.966 1.000 17.835 0 77  GLY AAA O     1 ? 
+ATOM   666  N  N     . LYS A 1 78  ? -7.957  -9.403  -26.862 1.000 12.987 0 78  LYS AAA N     1 ? 
+ATOM   667  C  CA    . LYS A 1 78  ? -7.225  -10.648 -27.106 1.000 13.531 0 78  LYS AAA CA    1 ? 
+ATOM   668  C  C     . LYS A 1 78  ? -6.619  -11.086 -25.761 1.000 12.233 0 78  LYS AAA C     1 ? 
+ATOM   669  O  O     . LYS A 1 78  ? -5.944  -10.325 -25.092 1.000 12.485 0 78  LYS AAA O     1 ? 
+ATOM   670  C  CB    . LYS A 1 78  ? -6.081  -10.442 -28.108 1.000 16.639 0 78  LYS AAA CB    1 ? 
+ATOM   671  C  CG    . LYS A 1 78  ? -6.387  -9.976  -29.512 1.000 25.456 0 78  LYS AAA CG    1 ? 
+ATOM   672  C  CD    . LYS A 1 78  ? -5.080  -9.689  -30.314 1.000 35.872 0 78  LYS AAA CD    1 ? 
+ATOM   673  C  CE    . LYS A 1 78  ? -5.155  -9.572  -31.831 1.000 45.594 0 78  LYS AAA CE    1 ? 
+ATOM   674  N  NZ    . LYS A 1 78  ? -4.859  -8.197  -32.308 1.000 55.665 0 78  LYS AAA NZ    1 ? 
+ATOM   675  N  N     . LYS A 1 79  ? -6.832  -12.331 -25.396 1.000 11.687 0 79  LYS AAA N     1 ? 
+ATOM   676  C  CA    . LYS A 1 79  ? -6.226  -12.873 -24.180 1.000 11.416 0 79  LYS AAA CA    1 ? 
+ATOM   677  C  C     . LYS A 1 79  ? -4.765  -13.220 -24.412 1.000 12.338 0 79  LYS AAA C     1 ? 
+ATOM   678  O  O     . LYS A 1 79  ? -4.399  -13.722 -25.492 1.000 14.158 0 79  LYS AAA O     1 ? 
+ATOM   679  C  CB    . LYS A 1 79  ? -6.896  -14.168 -23.779 1.000 13.295 0 79  LYS AAA CB    1 ? 
+ATOM   680  C  CG    . LYS A 1 79  ? -8.347  -13.942 -23.309 1.000 14.610 0 79  LYS AAA CG    1 ? 
+ATOM   681  C  CD    . LYS A 1 79  ? -9.076  -15.210 -22.916 1.000 19.133 0 79  LYS AAA CD    1 ? 
+ATOM   682  C  CE    . LYS A 1 79  ? -9.451  -16.089 -24.081 1.000 24.752 0 79  LYS AAA CE    1 ? 
+ATOM   683  N  NZ    . LYS A 1 79  ? -10.124 -17.346 -23.680 1.000 32.262 0 79  LYS AAA NZ    1 ? 
+ATOM   684  N  N     . PHE A 1 80  ? -3.968  -13.005 -23.404 1.000 11.097 0 80  PHE AAA N     1 ? 
+ATOM   685  C  CA    . PHE A 1 80  ? -2.577  -13.488 -23.404 1.000 11.336 0 80  PHE AAA CA    1 ? 
+ATOM   686  C  C     . PHE A 1 80  ? -2.249  -13.916 -22.003 1.000 10.154 0 80  PHE AAA C     1 ? 
+ATOM   687  O  O     . PHE A 1 80  ? -2.683  -13.325 -21.021 1.000 10.697 0 80  PHE AAA O     1 ? 
+ATOM   688  C  CB    . PHE A 1 80  ? -1.580  -12.473 -23.968 1.000 13.058 0 80  PHE AAA CB    1 ? 
+ATOM   689  C  CG    . PHE A 1 80  ? -1.453  -11.192 -23.188 1.000 12.336 0 80  PHE AAA CG    1 ? 
+ATOM   690  C  CD1   . PHE A 1 80  ? -2.332  -10.133 -23.376 1.000 11.927 0 80  PHE AAA CD1   1 ? 
+ATOM   691  C  CD2   . PHE A 1 80  ? -0.393  -11.008 -22.325 1.000 11.816 0 80  PHE AAA CD2   1 ? 
+ATOM   692  C  CE1   . PHE A 1 80  ? -2.172  -8.954  -22.662 1.000 12.996 0 80  PHE AAA CE1   1 ? 
+ATOM   693  C  CE2   . PHE A 1 80  ? -0.194  -9.827  -21.647 1.000 12.220 0 80  PHE AAA CE2   1 ? 
+ATOM   694  C  CZ    . PHE A 1 80  ? -1.082  -8.787  -21.806 1.000 12.750 0 80  PHE AAA CZ    1 ? 
+ATOM   695  N  N     . TRP A 1 81  ? -1.398  -14.923 -21.910 1.000 10.559 0 81  TRP AAA N     1 ? 
+ATOM   696  C  CA    . TRP A 1 81  ? -0.776  -15.287 -20.640 1.000 9.730  0 81  TRP AAA CA    1 ? 
+ATOM   697  C  C     . TRP A 1 81  ? 0.382   -14.326 -20.376 1.000 9.172  0 81  TRP AAA C     1 ? 
+ATOM   698  O  O     . TRP A 1 81  ? 1.205   -14.107 -21.256 1.000 10.608 0 81  TRP AAA O     1 ? 
+ATOM   699  C  CB    . TRP A 1 81  ? -0.258  -16.708 -20.679 1.000 10.935 0 81  TRP AAA CB    1 ? 
+ATOM   700  C  CG    . TRP A 1 81  ? -1.349  -17.724 -20.501 1.000 11.872 0 81  TRP AAA CG    1 ? 
+ATOM   701  C  CD1   . TRP A 1 81  ? -1.937  -18.501 -21.453 1.000 12.898 0 81  TRP AAA CD1   1 ? 
+ATOM   702  C  CD2   . TRP A 1 81  ? -1.933  -18.124 -19.265 1.000 11.472 0 81  TRP AAA CD2   1 ? 
+ATOM   703  N  NE1   . TRP A 1 81  ? -2.850  -19.360 -20.894 1.000 13.326 0 81  TRP AAA NE1   1 ? 
+ATOM   704  C  CE2   . TRP A 1 81  ? -2.867  -19.153 -19.536 1.000 12.973 0 81  TRP AAA CE2   1 ? 
+ATOM   705  C  CE3   . TRP A 1 81  ? -1.816  -17.682 -17.961 1.000 11.820 0 81  TRP AAA CE3   1 ? 
+ATOM   706  C  CZ2   . TRP A 1 81  ? -3.620  -19.739 -18.532 1.000 12.597 0 81  TRP AAA CZ2   1 ? 
+ATOM   707  C  CZ3   . TRP A 1 81  ? -2.532  -18.305 -16.960 1.000 13.268 0 81  TRP AAA CZ3   1 ? 
+ATOM   708  C  CH2   . TRP A 1 81  ? -3.446  -19.319 -17.243 1.000 14.069 0 81  TRP AAA CH2   1 ? 
+ATOM   709  N  N     . ASN A 1 82  ? 0.407   -13.796 -19.185 1.000 8.758  0 82  ASN AAA N     1 ? 
+ATOM   710  C  CA    . ASN A 1 82  ? 1.389   -12.799 -18.715 1.000 8.889  0 82  ASN AAA CA    1 ? 
+ATOM   711  C  C     . ASN A 1 82  ? 2.145   -13.419 -17.578 1.000 8.640  0 82  ASN AAA C     1 ? 
+ATOM   712  O  O     . ASN A 1 82  ? 1.569   -13.621 -16.521 1.000 9.229  0 82  ASN AAA O     1 ? 
+ATOM   713  C  CB    . ASN A 1 82  ? 0.664   -11.531 -18.305 1.000 9.053  0 82  ASN AAA CB    1 ? 
+ATOM   714  C  CG    . ASN A 1 82  ? 1.561   -10.436 -17.807 1.000 9.056  0 82  ASN AAA CG    1 ? 
+ATOM   715  O  OD1   . ASN A 1 82  ? 2.773   -10.599 -17.697 1.000 9.639  0 82  ASN AAA OD1   1 ? 
+ATOM   716  N  ND2   . ASN A 1 82  ? 0.935   -9.317  -17.531 1.000 10.346 0 82  ASN AAA ND2   1 ? 
+ATOM   717  N  N     . LEU A 1 83  ? 3.425   -13.692 -17.778 1.000 8.594  0 83  LEU AAA N     1 ? 
+ATOM   718  C  CA    . LEU A 1 83  ? 4.334   -13.993 -16.668 1.000 8.617  0 83  LEU AAA CA    1 ? 
+ATOM   719  C  C     . LEU A 1 83  ? 4.829   -12.649 -16.161 1.000 8.096  0 83  LEU AAA C     1 ? 
+ATOM   720  O  O     . LEU A 1 83  ? 5.658   -12.007 -16.817 1.000 9.234  0 83  LEU AAA O     1 ? 
+ATOM   721  C  CB    . LEU A 1 83  ? 5.452   -14.897 -17.130 1.000 9.051  0 83  LEU AAA CB    1 ? 
+ATOM   722  C  CG    . LEU A 1 83  ? 6.399   -15.377 -16.001 1.000 9.639  0 83  LEU AAA CG    1 ? 
+ATOM   723  C  CD1   . LEU A 1 83  ? 5.719   -16.407 -15.147 1.000 11.202 0 83  LEU AAA CD1   1 ? 
+ATOM   724  C  CD2   . LEU A 1 83  ? 7.672   -15.975 -16.574 1.000 11.681 0 83  LEU AAA CD2   1 ? 
+ATOM   725  N  N     . LEU A 1 84  ? 4.264   -12.242 -15.051 1.000 8.269  0 84  LEU AAA N     1 ? 
+ATOM   726  C  CA    . LEU A 1 84  ? 4.420   -10.904 -14.489 1.000 8.619  0 84  LEU AAA CA    1 ? 
+ATOM   727  C  C     . LEU A 1 84  ? 5.402   -11.016 -13.334 1.000 8.440  0 84  LEU AAA C     1 ? 
+ATOM   728  O  O     . LEU A 1 84  ? 5.183   -11.730 -12.334 1.000 9.475  0 84  LEU AAA O     1 ? 
+ATOM   729  C  CB    . LEU A 1 84  ? 3.076   -10.403 -13.989 1.000 8.746  0 84  LEU AAA CB    1 ? 
+ATOM   730  C  CG    . LEU A 1 84  ? 3.127   -9.074  -13.246 1.000 9.286  0 84  LEU AAA CG    1 ? 
+ATOM   731  C  CD1   . LEU A 1 84  ? 3.560   -7.917  -14.140 1.000 10.621 0 84  LEU AAA CD1   1 ? 
+ATOM   732  C  CD2   . LEU A 1 84  ? 1.738   -8.822  -12.621 1.000 10.559 0 84  LEU AAA CD2   1 ? 
+ATOM   733  N  N     . HIS A 1 85  ? 6.507   -10.268 -13.449 1.000 8.815  0 85  HIS AAA N     1 ? 
+ATOM   734  C  CA    A HIS A 1 85  ? 7.542   -10.173 -12.393 0.500 9.733  0 85  HIS AAA CA    1 ? 
+ATOM   735  C  CA    B HIS A 1 85  ? 7.530   -10.177 -12.388 0.500 8.913  0 85  HIS AAA CA    1 ? 
+ATOM   736  C  C     . HIS A 1 85  ? 7.443   -8.801  -11.757 1.000 9.424  0 85  HIS AAA C     1 ? 
+ATOM   737  O  O     . HIS A 1 85  ? 7.717   -7.800  -12.442 1.000 11.300 0 85  HIS AAA O     1 ? 
+ATOM   738  C  CB    A HIS A 1 85  ? 8.954   -10.364 -12.942 0.500 12.726 0 85  HIS AAA CB    1 ? 
+ATOM   739  C  CB    B HIS A 1 85  ? 8.896   -10.444 -12.988 0.500 10.410 0 85  HIS AAA CB    1 ? 
+ATOM   740  C  CG    A HIS A 1 85  ? 10.033  -10.270 -11.910 0.500 16.673 0 85  HIS AAA CG    1 ? 
+ATOM   741  C  CG    B HIS A 1 85  ? 10.018  -10.559 -12.012 0.500 10.681 0 85  HIS AAA CG    1 ? 
+ATOM   742  N  ND1   A HIS A 1 85  ? 10.163  -9.168  -11.098 0.500 21.645 0 85  HIS AAA ND1   1 ? 
+ATOM   743  N  ND1   B HIS A 1 85  ? 11.352  -10.366 -12.423 0.500 13.179 0 85  HIS AAA ND1   1 ? 
+ATOM   744  C  CD2   A HIS A 1 85  ? 11.032  -11.094 -11.568 0.500 26.890 0 85  HIS AAA CD2   1 ? 
+ATOM   745  C  CD2   B HIS A 1 85  ? 9.991   -10.826 -10.680 0.500 10.989 0 85  HIS AAA CD2   1 ? 
+ATOM   746  C  CE1   A HIS A 1 85  ? 11.139  -9.333  -10.242 0.500 24.016 0 85  HIS AAA CE1   1 ? 
+ATOM   747  C  CE1   B HIS A 1 85  ? 12.127  -10.510 -11.364 0.500 19.190 0 85  HIS AAA CE1   1 ? 
+ATOM   748  N  NE2   A HIS A 1 85  ? 11.727  -10.481 -10.534 0.500 24.126 0 85  HIS AAA NE2   1 ? 
+ATOM   749  N  NE2   B HIS A 1 85  ? 11.296  -10.787 -10.265 0.500 19.455 0 85  HIS AAA NE2   1 ? 
+ATOM   750  N  N     . LEU A 1 86  ? 7.023   -8.753  -10.508 1.000 9.439  0 86  LEU AAA N     1 ? 
+ATOM   751  C  CA    A LEU A 1 86  ? 6.892   -7.482  -9.776  0.670 10.370 0 86  LEU AAA CA    1 ? 
+ATOM   752  C  CA    B LEU A 1 86  ? 6.817   -7.523  -9.723  0.330 10.536 0 86  LEU AAA CA    1 ? 
+ATOM   753  C  C     . LEU A 1 86  ? 8.024   -7.370  -8.775  1.000 11.200 0 86  LEU AAA C     1 ? 
+ATOM   754  O  O     . LEU A 1 86  ? 8.283   -8.305  -8.004  1.000 13.047 0 86  LEU AAA O     1 ? 
+ATOM   755  C  CB    A LEU A 1 86  ? 5.600   -7.401  -8.992  0.670 12.735 0 86  LEU AAA CB    1 ? 
+ATOM   756  C  CB    B LEU A 1 86  ? 5.487   -7.723  -8.987  0.330 12.788 0 86  LEU AAA CB    1 ? 
+ATOM   757  C  CG    A LEU A 1 86  ? 4.396   -7.525  -9.885  0.670 13.379 0 86  LEU AAA CG    1 ? 
+ATOM   758  C  CG    B LEU A 1 86  ? 4.821   -6.511  -8.341  0.330 14.159 0 86  LEU AAA CG    1 ? 
+ATOM   759  C  CD1   A LEU A 1 86  ? 3.155   -7.592  -9.051  0.670 17.218 0 86  LEU AAA CD1   1 ? 
+ATOM   760  C  CD1   B LEU A 1 86  ? 4.768   -5.311  -9.267  0.330 12.429 0 86  LEU AAA CD1   1 ? 
+ATOM   761  C  CD2   A LEU A 1 86  ? 4.275   -6.424  -10.863 0.670 16.298 0 86  LEU AAA CD2   1 ? 
+ATOM   762  C  CD2   B LEU A 1 86  ? 3.405   -6.848  -7.959  0.330 14.278 0 86  LEU AAA CD2   1 ? 
+ATOM   763  N  N     . GLN A 1 87  ? 8.618   -6.197  -8.752  1.000 11.487 0 87  GLN AAA N     1 ? 
+ATOM   764  C  CA    . GLN A 1 87  ? 9.741   -5.941  -7.826  1.000 13.362 0 87  GLN AAA CA    1 ? 
+ATOM   765  C  C     . GLN A 1 87  ? 9.549   -4.588  -7.156  1.000 11.860 0 87  GLN AAA C     1 ? 
+ATOM   766  O  O     . GLN A 1 87  ? 9.367   -3.565  -7.832  1.000 11.457 0 87  GLN AAA O     1 ? 
+ATOM   767  C  CB    . GLN A 1 87  ? 11.005  -5.821  -8.656  1.000 19.239 0 87  GLN AAA CB    1 ? 
+ATOM   768  C  CG    . GLN A 1 87  ? 12.345  -5.856  -7.950  1.000 29.468 0 87  GLN AAA CG    1 ? 
+ATOM   769  C  CD    . GLN A 1 87  ? 13.167  -6.743  -8.861  1.000 39.604 0 87  GLN AAA CD    1 ? 
+ATOM   770  O  OE1   . GLN A 1 87  ? 13.749  -7.706  -8.420  1.000 55.471 0 87  GLN AAA OE1   1 ? 
+ATOM   771  N  NE2   . GLN A 1 87  ? 13.035  -6.559  -10.176 1.000 42.996 0 87  GLN AAA NE2   1 ? 
+ATOM   772  N  N     . PRO A 1 88  ? 9.592   -4.540  -5.829  1.000 11.935 0 88  PRO AAA N     1 ? 
+ATOM   773  C  CA    . PRO A 1 88  ? 9.671   -3.274  -5.141  1.000 11.328 0 88  PRO AAA CA    1 ? 
+ATOM   774  C  C     . PRO A 1 88  ? 11.031  -2.646  -5.403  1.000 11.561 0 88  PRO AAA C     1 ? 
+ATOM   775  O  O     . PRO A 1 88  ? 12.037  -3.359  -5.503  1.000 14.319 0 88  PRO AAA O     1 ? 
+ATOM   776  C  CB    . PRO A 1 88  ? 9.491   -3.659  -3.686  1.000 13.224 0 88  PRO AAA CB    1 ? 
+ATOM   777  C  CG    . PRO A 1 88  ? 9.905   -5.078  -3.613  1.000 18.587 0 88  PRO AAA CG    1 ? 
+ATOM   778  C  CD    . PRO A 1 88  ? 9.694   -5.689  -4.943  1.000 15.116 0 88  PRO AAA CD    1 ? 
+ATOM   779  N  N     . MET A 1 89  ? 11.076  -1.335  -5.480  1.000 11.109 0 89  MET AAA N     1 ? 
+ATOM   780  C  CA    A MET A 1 89  ? 12.285  -0.514  -5.738  0.500 12.320 0 89  MET AAA CA    1 ? 
+ATOM   781  C  CA    B MET A 1 89  ? 12.354  -0.670  -5.560  0.500 11.617 0 89  MET AAA CA    1 ? 
+ATOM   782  C  C     . MET A 1 89  ? 12.412  0.415   -4.504  1.000 11.801 0 89  MET AAA C     1 ? 
+ATOM   783  O  O     . MET A 1 89  ? 11.515  1.240   -4.361  1.000 13.004 0 89  MET AAA O     1 ? 
+ATOM   784  C  CB    A MET A 1 89  ? 12.159  0.343   -7.015  0.500 12.671 0 89  MET AAA CB    1 ? 
+ATOM   785  C  CB    B MET A 1 89  ? 12.477  -0.073  -6.930  0.500 11.018 0 89  MET AAA CB    1 ? 
+ATOM   786  C  CG    A MET A 1 89  ? 11.985  -0.390  -8.360  0.500 12.413 0 89  MET AAA CG    1 ? 
+ATOM   787  C  CG    B MET A 1 89  ? 12.422  -1.128  -7.995  0.500 10.753 0 89  MET AAA CG    1 ? 
+ATOM   788  S  SD    A MET A 1 89  ? 13.372  -1.450  -8.843  0.500 14.788 0 89  MET AAA SD    1 ? 
+ATOM   789  S  SD    B MET A 1 89  ? 12.538  -0.390  -9.601  0.500 11.870 0 89  MET AAA SD    1 ? 
+ATOM   790  C  CE    A MET A 1 89  ? 14.541  -0.205  -9.379  0.500 13.135 0 89  MET AAA CE    1 ? 
+ATOM   791  C  CE    B MET A 1 89  ? 14.136  0.418   -9.478  0.500 11.512 0 89  MET AAA CE    1 ? 
+ATOM   792  N  N     . ARG A 1 90  ? 13.475  0.333   -3.757  1.000 12.401 0 90  ARG AAA N     1 ? 
+ATOM   793  C  CA    . ARG A 1 90  ? 13.691  1.184   -2.598  1.000 14.656 0 90  ARG AAA CA    1 ? 
+ATOM   794  C  C     . ARG A 1 90  ? 14.815  2.128   -2.898  1.000 16.295 0 90  ARG AAA C     1 ? 
+ATOM   795  O  O     . ARG A 1 90  ? 15.758  1.796   -3.657  1.000 18.267 0 90  ARG AAA O     1 ? 
+ATOM   796  C  CB    . ARG A 1 90  ? 14.067  0.359   -1.386  1.000 16.066 0 90  ARG AAA CB    1 ? 
+ATOM   797  C  CG    . ARG A 1 90  ? 12.999  -0.613  -0.944  1.000 19.903 0 90  ARG AAA CG    1 ? 
+ATOM   798  C  CD    . ARG A 1 90  ? 13.375  -1.068  0.467   1.000 23.541 0 90  ARG AAA CD    1 ? 
+ATOM   799  N  NE    . ARG A 1 90  ? 12.274  -1.777  0.859   1.000 22.359 0 90  ARG AAA NE    1 ? 
+ATOM   800  C  CZ    . ARG A 1 90  ? 11.122  -1.274  1.332   1.000 16.478 0 90  ARG AAA CZ    1 ? 
+ATOM   801  N  NH1   . ARG A 1 90  ? 11.049  -0.138  2.027   1.000 17.661 0 90  ARG AAA NH1   1 ? 
+ATOM   802  N  NH2   . ARG A 1 90  ? 10.097  -2.080  1.211   1.000 20.084 0 90  ARG AAA NH2   1 ? 
+ATOM   803  N  N     . ASP A 1 91  ? 14.741  3.286   -2.304  1.000 18.298 0 91  ASP AAA N     1 ? 
+ATOM   804  C  CA    . ASP A 1 91  ? 15.765  4.314   -2.482  1.000 22.988 0 91  ASP AAA CA    1 ? 
+ATOM   805  C  C     . ASP A 1 91  ? 16.911  4.043   -1.501  1.000 21.096 0 91  ASP AAA C     1 ? 
+ATOM   806  O  O     . ASP A 1 91  ? 16.911  3.040   -0.723  1.000 21.563 0 91  ASP AAA O     1 ? 
+ATOM   807  C  CB    . ASP A 1 91  ? 15.153  5.720   -2.448  1.000 24.470 0 91  ASP AAA CB    1 ? 
+ATOM   808  C  CG    . ASP A 1 91  ? 14.578  6.136   -1.119  1.000 24.641 0 91  ASP AAA CG    1 ? 
+ATOM   809  O  OD1   . ASP A 1 91  ? 14.903  5.426   -0.098  1.000 20.951 0 91  ASP AAA OD1   1 ? 
+ATOM   810  O  OD2   . ASP A 1 91  ? 13.650  7.028   -1.164  1.000 26.840 0 91  ASP AAA OD2   1 ? 
+ATOM   811  N  N     . GLN A 1 92  ? 17.920  4.897   -1.552  1.000 27.481 0 92  GLN AAA N     1 ? 
+ATOM   812  C  CA    . GLN A 1 92  ? 19.128  4.789   -0.681  1.000 32.965 0 92  GLN AAA CA    1 ? 
+ATOM   813  C  C     . GLN A 1 92  ? 18.770  5.083   0.787   1.000 28.428 0 92  GLN AAA C     1 ? 
+ATOM   814  O  O     . GLN A 1 92  ? 19.560  4.773   1.670   1.000 33.388 0 92  GLN AAA O     1 ? 
+ATOM   815  C  CB    . GLN A 1 92  ? 20.258  5.664   -1.249  1.000 34.602 0 92  GLN AAA CB    1 ? 
+ATOM   816  N  N     . LYS A 1 93  ? 17.623  5.676   1.066   1.000 24.963 0 93  LYS AAA N     1 ? 
+ATOM   817  C  CA    . LYS A 1 93  ? 17.092  5.866   2.443   1.000 22.125 0 93  LYS AAA CA    1 ? 
+ATOM   818  C  C     . LYS A 1 93  ? 16.334  4.636   2.952   1.000 22.177 0 93  LYS AAA C     1 ? 
+ATOM   819  O  O     . LYS A 1 93  ? 15.852  4.701   4.080   1.000 24.680 0 93  LYS AAA O     1 ? 
+ATOM   820  C  CB    . LYS A 1 93  ? 16.187  7.101   2.423   1.000 24.027 0 93  LYS AAA CB    1 ? 
+ATOM   821  C  CG    . LYS A 1 93  ? 16.846  8.339   1.796   1.000 25.572 0 93  LYS AAA CG    1 ? 
+ATOM   822  C  CD    . LYS A 1 93  ? 15.957  9.523   1.651   1.000 32.608 0 93  LYS AAA CD    1 ? 
+ATOM   823  C  CE    . LYS A 1 93  ? 16.732  10.622  0.944   1.000 38.229 0 93  LYS AAA CE    1 ? 
+ATOM   824  N  NZ    . LYS A 1 93  ? 15.918  11.837  0.711   1.000 35.954 0 93  LYS AAA NZ    1 ? 
+ATOM   825  N  N     . GLY A 1 94  ? 16.186  3.582   2.129   1.000 20.615 0 94  GLY AAA N     1 ? 
+ATOM   826  C  CA    . GLY A 1 94  ? 15.480  2.343   2.525   1.000 20.625 0 94  GLY AAA CA    1 ? 
+ATOM   827  C  C     . GLY A 1 94  ? 13.983  2.423   2.321   1.000 16.496 0 94  GLY AAA C     1 ? 
+ATOM   828  O  O     . GLY A 1 94  ? 13.261  1.521   2.778   1.000 21.334 0 94  GLY AAA O     1 ? 
+ATOM   829  N  N     . GLU A 1 95  ? 13.511  3.496   1.730   1.000 13.801 0 95  GLU AAA N     1 ? 
+ATOM   830  C  CA    . GLU A 1 95  ? 12.089  3.774   1.576   1.000 13.098 0 95  GLU AAA CA    1 ? 
+ATOM   831  C  C     . GLU A 1 95  ? 11.601  3.257   0.227   1.000 12.740 0 95  GLU AAA C     1 ? 
+ATOM   832  O  O     . GLU A 1 95  ? 12.240  3.500   -0.789  1.000 15.147 0 95  GLU AAA O     1 ? 
+ATOM   833  C  CB    . GLU A 1 95  ? 11.824  5.263   1.745   1.000 13.565 0 95  GLU AAA CB    1 ? 
+ATOM   834  C  CG    . GLU A 1 95  ? 12.110  5.734   3.132   1.000 15.282 0 95  GLU AAA CG    1 ? 
+ATOM   835  C  CD    . GLU A 1 95  ? 11.589  7.101   3.431   1.000 14.124 0 95  GLU AAA CD    1 ? 
+ATOM   836  O  OE1   . GLU A 1 95  ? 11.454  7.947   2.534   1.000 16.042 0 95  GLU AAA OE1   1 ? 
+ATOM   837  O  OE2   . GLU A 1 95  ? 11.417  7.367   4.623   1.000 17.193 0 95  GLU AAA OE2   1 ? 
+ATOM   838  N  N     . LEU A 1 96  ? 10.434  2.629   0.232   1.000 11.117 0 96  LEU AAA N     1 ? 
+ATOM   839  C  CA    . LEU A 1 96  ? 9.811   2.208   -1.025  1.000 10.693 0 96  LEU AAA CA    1 ? 
+ATOM   840  C  C     . LEU A 1 96  ? 9.635   3.442   -1.899  1.000 10.822 0 96  LEU AAA C     1 ? 
+ATOM   841  O  O     . LEU A 1 96  ? 9.048   4.468   -1.437  1.000 12.651 0 96  LEU AAA O     1 ? 
+ATOM   842  C  CB    . LEU A 1 96  ? 8.477   1.557   -0.736  1.000 11.317 0 96  LEU AAA CB    1 ? 
+ATOM   843  C  CG    . LEU A 1 96  ? 7.794   0.971   -1.962  1.000 11.532 0 96  LEU AAA CG    1 ? 
+ATOM   844  C  CD1   . LEU A 1 96  ? 8.574   -0.230  -2.485  1.000 14.311 0 96  LEU AAA CD1   1 ? 
+ATOM   845  C  CD2   . LEU A 1 96  ? 6.342   0.667   -1.666  1.000 12.967 0 96  LEU AAA CD2   1 ? 
+ATOM   846  N  N     . GLN A 1 97  ? 10.065  3.330   -3.152  1.000 10.944 0 97  GLN AAA N     1 ? 
+ATOM   847  C  CA    . GLN A 1 97  ? 9.926   4.439   -4.095  1.000 10.869 0 97  GLN AAA CA    1 ? 
+ATOM   848  C  C     . GLN A 1 97  ? 9.063   4.076   -5.290  1.000 9.616  0 97  GLN AAA C     1 ? 
+ATOM   849  O  O     . GLN A 1 97  ? 8.287   4.876   -5.724  1.000 10.879 0 97  GLN AAA O     1 ? 
+ATOM   850  C  CB    . GLN A 1 97  ? 11.288  4.883   -4.570  1.000 14.346 0 97  GLN AAA CB    1 ? 
+ATOM   851  C  CG    . GLN A 1 97  ? 11.238  6.151   -5.349  1.000 21.403 0 97  GLN AAA CG    1 ? 
+ATOM   852  C  CD    . GLN A 1 97  ? 12.659  6.564   -5.675  1.000 30.067 0 97  GLN AAA CD    1 ? 
+ATOM   853  O  OE1   . GLN A 1 97  ? 13.620  5.822   -5.428  1.000 33.069 0 97  GLN AAA OE1   1 ? 
+ATOM   854  N  NE2   . GLN A 1 97  ? 12.798  7.754   -6.235  1.000 51.792 0 97  GLN AAA NE2   1 ? 
+ATOM   855  N  N     A TYR A 1 98  ? 9.202   2.842   -5.762  0.500 9.202  0 98  TYR AAA N     1 ? 
+ATOM   856  N  N     B TYR A 1 98  ? 9.217   2.884   -5.840  0.500 9.420  0 98  TYR AAA N     1 ? 
+ATOM   857  C  CA    A TYR A 1 98  ? 8.438   2.374   -6.924  0.500 8.817  0 98  TYR AAA CA    1 ? 
+ATOM   858  C  CA    B TYR A 1 98  ? 8.429   2.512   -7.022  0.500 9.113  0 98  TYR AAA CA    1 ? 
+ATOM   859  C  C     A TYR A 1 98  ? 8.085   0.920   -6.757  0.500 8.544  0 98  TYR AAA C     1 ? 
+ATOM   860  C  C     B TYR A 1 98  ? 8.178   1.016   -6.915  0.500 8.301  0 98  TYR AAA C     1 ? 
+ATOM   861  O  O     A TYR A 1 98  ? 8.696   0.172   -5.950  0.500 9.105  0 98  TYR AAA O     1 ? 
+ATOM   862  O  O     B TYR A 1 98  ? 8.920   0.332   -6.201  0.500 9.161  0 98  TYR AAA O     1 ? 
+ATOM   863  C  CB    A TYR A 1 98  ? 9.273   2.360   -8.213  0.500 9.168  0 98  TYR AAA CB    1 ? 
+ATOM   864  C  CB    B TYR A 1 98  ? 9.187   2.848   -8.322  0.500 9.818  0 98  TYR AAA CB    1 ? 
+ATOM   865  C  CG    A TYR A 1 98  ? 10.032  3.621   -8.495  0.500 8.789  0 98  TYR AAA CG    1 ? 
+ATOM   866  C  CG    B TYR A 1 98  ? 9.656   4.269   -8.470  0.500 9.516  0 98  TYR AAA CG    1 ? 
+ATOM   867  C  CD1   A TYR A 1 98  ? 9.426   4.756   -8.986  0.500 9.242  0 98  TYR AAA CD1   1 ? 
+ATOM   868  C  CD1   B TYR A 1 98  ? 8.756   5.297   -8.707  0.500 12.603 0 98  TYR AAA CD1   1 ? 
+ATOM   869  C  CD2   A TYR A 1 98  ? 11.407  3.652   -8.328  0.500 10.585 0 98  TYR AAA CD2   1 ? 
+ATOM   870  C  CD2   B TYR A 1 98  ? 10.988  4.570   -8.442  0.500 11.007 0 98  TYR AAA CD2   1 ? 
+ATOM   871  C  CE1   A TYR A 1 98  ? 10.159  5.897   -9.292  0.500 10.841 0 98  TYR AAA CE1   1 ? 
+ATOM   872  C  CE1   B TYR A 1 98  ? 9.166   6.612   -8.871  0.500 13.462 0 98  TYR AAA CE1   1 ? 
+ATOM   873  C  CE2   A TYR A 1 98  ? 12.168  4.770   -8.612  0.500 12.489 0 98  TYR AAA CE2   1 ? 
+ATOM   874  C  CE2   B TYR A 1 98  ? 11.417  5.858   -8.642  0.500 12.274 0 98  TYR AAA CE2   1 ? 
+ATOM   875  C  CZ    A TYR A 1 98  ? 11.526  5.879   -9.142  0.500 12.825 0 98  TYR AAA CZ    1 ? 
+ATOM   876  C  CZ    B TYR A 1 98  ? 10.524  6.881   -8.848  0.500 13.290 0 98  TYR AAA CZ    1 ? 
+ATOM   877  O  OH    A TYR A 1 98  ? 12.324  6.943   -9.442  0.500 17.810 0 98  TYR AAA OH    1 ? 
+ATOM   878  O  OH    B TYR A 1 98  ? 10.980  8.147   -9.035  0.500 19.858 0 98  TYR AAA OH    1 ? 
+ATOM   879  N  N     . PHE A 1 99  ? 7.196   0.493   -7.640  1.000 9.101  0 99  PHE AAA N     1 ? 
+ATOM   880  C  CA    . PHE A 1 99  ? 7.213   -0.896  -8.093  1.000 9.334  0 99  PHE AAA CA    1 ? 
+ATOM   881  C  C     . PHE A 1 99  ? 7.498   -0.907  -9.575  1.000 8.779  0 99  PHE AAA C     1 ? 
+ATOM   882  O  O     . PHE A 1 99  ? 7.044   -0.023  -10.310 1.000 9.209  0 99  PHE AAA O     1 ? 
+ATOM   883  C  CB    . PHE A 1 99  ? 5.892   -1.620  -7.815  1.000 9.474  0 99  PHE AAA CB    1 ? 
+ATOM   884  C  CG    . PHE A 1 99  ? 5.594   -1.919  -6.393  1.000 9.447  0 99  PHE AAA CG    1 ? 
+ATOM   885  C  CD1   . PHE A 1 99  ? 6.036   -3.107  -5.819  1.000 11.157 0 99  PHE AAA CD1   1 ? 
+ATOM   886  C  CD2   . PHE A 1 99  ? 4.876   -1.052  -5.609  1.000 10.129 0 99  PHE AAA CD2   1 ? 
+ATOM   887  C  CE1   . PHE A 1 99  ? 5.776   -3.386  -4.482  1.000 11.255 0 99  PHE AAA CE1   1 ? 
+ATOM   888  C  CE2   . PHE A 1 99  ? 4.567   -1.376  -4.299  1.000 10.680 0 99  PHE AAA CE2   1 ? 
+ATOM   889  C  CZ    . PHE A 1 99  ? 4.997   -2.542  -3.743  1.000 11.475 0 99  PHE AAA CZ    1 ? 
+ATOM   890  N  N     . ILE A 1 100 ? 8.173   -1.946  -10.029 1.000 9.879  0 100 ILE AAA N     1 ? 
+ATOM   891  C  CA    . ILE A 1 100 ? 8.280   -2.202  -11.481 1.000 10.677 0 100 ILE AAA CA    1 ? 
+ATOM   892  C  C     . ILE A 1 100 ? 7.666   -3.560  -11.762 1.000 10.928 0 100 ILE AAA C     1 ? 
+ATOM   893  O  O     . ILE A 1 100 ? 7.885   -4.532  -10.995 1.000 12.036 0 100 ILE AAA O     1 ? 
+ATOM   894  C  CB    . ILE A 1 100 ? 9.670   -2.117  -12.040 1.000 13.070 0 100 ILE AAA CB    1 ? 
+ATOM   895  C  CG1   . ILE A 1 100 ? 9.602   -2.306  -13.574 1.000 13.685 0 100 ILE AAA CG1   1 ? 
+ATOM   896  C  CG2   . ILE A 1 100 ? 10.643  -3.009  -11.327 1.000 14.368 0 100 ILE AAA CG2   1 ? 
+ATOM   897  C  CD1   . ILE A 1 100 ? 10.811  -1.960  -14.279 1.000 15.338 0 100 ILE AAA CD1   1 ? 
+ATOM   898  N  N     . GLY A 1 101 ? 6.882   -3.632  -12.819 1.000 9.856  0 101 GLY AAA N     1 ? 
+ATOM   899  C  CA    . GLY A 1 101 ? 6.295   -4.893  -13.258 1.000 9.031  0 101 GLY AAA CA    1 ? 
+ATOM   900  C  C     . GLY A 1 101 ? 6.747   -5.130  -14.689 1.000 8.910  0 101 GLY AAA C     1 ? 
+ATOM   901  O  O     . GLY A 1 101 ? 6.519   -4.288  -15.550 1.000 9.267  0 101 GLY AAA O     1 ? 
+ATOM   902  N  N     . VAL A 1 102 ? 7.392   -6.278  -14.920 1.000 8.825  0 102 VAL AAA N     1 ? 
+ATOM   903  C  CA    . VAL A 1 102 ? 7.869   -6.705  -16.230 1.000 8.639  0 102 VAL AAA CA    1 ? 
+ATOM   904  C  C     . VAL A 1 102 ? 6.954   -7.809  -16.699 1.000 7.725  0 102 VAL AAA C     1 ? 
+ATOM   905  O  O     . VAL A 1 102 ? 6.762   -8.785  -15.964 1.000 9.043  0 102 VAL AAA O     1 ? 
+ATOM   906  C  CB    . VAL A 1 102 ? 9.318   -7.186  -16.151 1.000 10.327 0 102 VAL AAA CB    1 ? 
+ATOM   907  C  CG1   . VAL A 1 102 ? 9.775   -7.725  -17.504 1.000 11.077 0 102 VAL AAA CG1   1 ? 
+ATOM   908  C  CG2   . VAL A 1 102 ? 10.258  -6.086  -15.654 1.000 12.457 0 102 VAL AAA CG2   1 ? 
+ATOM   909  N  N     . GLN A 1 103 ? 6.427   -7.669  -17.900 1.000 8.625  0 103 GLN AAA N     1 ? 
+ATOM   910  C  CA    . GLN A 1 103 ? 5.551   -8.635  -18.499 1.000 8.742  0 103 GLN AAA CA    1 ? 
+ATOM   911  C  C     . GLN A 1 103 ? 6.277   -9.439  -19.557 1.000 9.315  0 103 GLN AAA C     1 ? 
+ATOM   912  O  O     . GLN A 1 103 ? 6.872   -8.869  -20.459 1.000 10.890 0 103 GLN AAA O     1 ? 
+ATOM   913  C  CB    . GLN A 1 103 ? 4.320   -7.984  -19.128 1.000 9.175  0 103 GLN AAA CB    1 ? 
+ATOM   914  C  CG    . GLN A 1 103 ? 3.471   -7.151  -18.200 1.000 9.352  0 103 GLN AAA CG    1 ? 
+ATOM   915  C  CD    . GLN A 1 103 ? 4.009   -5.774  -17.879 1.000 9.335  0 103 GLN AAA CD    1 ? 
+ATOM   916  O  OE1   . GLN A 1 103 ? 4.840   -5.208  -18.608 1.000 9.127  0 103 GLN AAA OE1   1 ? 
+ATOM   917  N  NE2   . GLN A 1 103 ? 3.529   -5.224  -16.781 1.000 9.090  0 103 GLN AAA NE2   1 ? 
+ATOM   918  N  N     . LEU A 1 104 ? 6.154   -10.766 -19.477 1.000 8.980  0 104 LEU AAA N     1 ? 
+ATOM   919  C  CA    . LEU A 1 104 ? 6.588   -11.650 -20.566 1.000 9.315  0 104 LEU AAA CA    1 ? 
+ATOM   920  C  C     . LEU A 1 104 ? 5.337   -12.407 -21.037 1.000 9.588  0 104 LEU AAA C     1 ? 
+ATOM   921  O  O     . LEU A 1 104 ? 4.648   -13.045 -20.232 1.000 10.674 0 104 LEU AAA O     1 ? 
+ATOM   922  C  CB    . LEU A 1 104 ? 7.619   -12.665 -20.108 1.000 10.669 0 104 LEU AAA CB    1 ? 
+ATOM   923  C  CG    . LEU A 1 104 ? 8.953   -12.065 -19.703 1.000 10.146 0 104 LEU AAA CG    1 ? 
+ATOM   924  C  CD1   . LEU A 1 104 ? 9.858   -13.132 -19.119 1.000 12.699 0 104 LEU AAA CD1   1 ? 
+ATOM   925  C  CD2   . LEU A 1 104 ? 9.671   -11.389 -20.867 1.000 13.265 0 104 LEU AAA CD2   1 ? 
+ATOM   926  N  N     . ASP A 1 105 ? 5.027   -12.292 -22.325 1.000 10.863 0 105 ASP AAA N     1 ? 
+ATOM   927  C  CA    A ASP A 1 105 ? 3.819   -12.886 -22.943 0.500 11.662 0 105 ASP AAA CA    1 ? 
+ATOM   928  C  CA    B ASP A 1 105 ? 3.818   -12.913 -22.868 0.500 10.971 0 105 ASP AAA CA    1 ? 
+ATOM   929  C  C     . ASP A 1 105 ? 4.108   -14.342 -23.301 1.000 10.797 0 105 ASP AAA C     1 ? 
+ATOM   930  O  O     . ASP A 1 105 ? 4.970   -14.599 -24.170 1.000 12.983 0 105 ASP AAA O     1 ? 
+ATOM   931  C  CB    A ASP A 1 105 ? 3.336   -12.053 -24.139 0.500 16.771 0 105 ASP AAA CB    1 ? 
+ATOM   932  C  CB    B ASP A 1 105 ? 3.249   -12.118 -24.022 0.500 13.110 0 105 ASP AAA CB    1 ? 
+ATOM   933  C  CG    A ASP A 1 105 ? 2.387   -12.678 -25.162 0.500 17.023 0 105 ASP AAA CG    1 ? 
+ATOM   934  C  CG    B ASP A 1 105 ? 4.307   -11.781 -25.065 0.500 13.069 0 105 ASP AAA CG    1 ? 
+ATOM   935  O  OD1   A ASP A 1 105 ? 1.628   -13.613 -24.834 0.500 21.243 0 105 ASP AAA OD1   1 ? 
+ATOM   936  O  OD1   B ASP A 1 105 ? 5.393   -11.312 -24.723 0.500 16.176 0 105 ASP AAA OD1   1 ? 
+ATOM   937  O  OD2   A ASP A 1 105 ? 2.402   -12.224 -26.300 0.500 26.818 0 105 ASP AAA OD2   1 ? 
+ATOM   938  O  OD2   B ASP A 1 105 ? 4.010   -11.927 -26.148 0.500 15.000 0 105 ASP AAA OD2   1 ? 
+ATOM   939  N  N     . GLY A 1 106 ? 3.337   -15.267 -22.772 1.000 10.664 0 106 GLY AAA N     1 ? 
+ATOM   940  C  CA    . GLY A 1 106 ? 3.448   -16.653 -23.162 1.000 12.198 0 106 GLY AAA CA    1 ? 
+ATOM   941  C  C     . GLY A 1 106 ? 2.922   -17.551 -22.069 1.000 9.949  0 106 GLY AAA C     1 ? 
+ATOM   942  O  O     . GLY A 1 106 ? 2.989   -17.232 -20.859 1.000 10.651 0 106 GLY AAA O     1 ? 
+ATOM   943  N  N     . GLU A 1 107 ? 2.437   -18.729 -22.480 1.000 11.742 0 107 GLU AAA N     1 ? 
+ATOM   944  C  CA    . GLU A 1 107 ? 1.973   -19.740 -21.532 1.000 12.104 0 107 GLU AAA CA    1 ? 
+ATOM   945  C  C     . GLU A 1 107 ? 3.177   -20.559 -21.105 1.000 11.270 0 107 GLU AAA C     1 ? 
+ATOM   946  O  O     . GLU A 1 107 ? 3.324   -21.732 -21.492 1.000 13.252 0 107 GLU AAA O     1 ? 
+ATOM   947  C  CB    . GLU A 1 107 ? 0.852   -20.566 -22.158 1.000 13.194 0 107 GLU AAA CB    1 ? 
+ATOM   948  C  CG    . GLU A 1 107 ? 0.111   -21.403 -21.109 1.000 14.351 0 107 GLU AAA CG    1 ? 
+ATOM   949  C  CD    . GLU A 1 107 ? -0.955  -22.320 -21.702 1.000 16.051 0 107 GLU AAA CD    1 ? 
+ATOM   950  O  OE1   . GLU A 1 107 ? -1.258  -22.181 -22.929 1.000 19.366 0 107 GLU AAA OE1   1 ? 
+ATOM   951  O  OE2   . GLU A 1 107 ? -1.429  -23.235 -20.992 1.000 19.507 0 107 GLU AAA OE2   1 ? 
+ATOM   952  N  N     . PHE A 1 108 ? 4.074   -19.961 -20.331 1.000 10.587 0 108 PHE AAA N     1 ? 
+ATOM   953  C  CA    . PHE A 1 108 ? 5.339   -20.605 -20.001 1.000 10.822 0 108 PHE AAA CA    1 ? 
+ATOM   954  C  C     . PHE A 1 108 ? 5.080   -21.863 -19.201 1.000 12.048 0 108 PHE AAA C     1 ? 
+ATOM   955  O  O     . PHE A 1 108 ? 5.685   -22.919 -19.509 1.000 15.309 0 108 PHE AAA O     1 ? 
+ATOM   956  C  CB    . PHE A 1 108 ? 6.221   -19.622 -19.254 1.000 11.289 0 108 PHE AAA CB    1 ? 
+ATOM   957  C  CG    . PHE A 1 108 ? 6.613   -18.453 -20.112 1.000 10.021 0 108 PHE AAA CG    1 ? 
+ATOM   958  C  CD1   . PHE A 1 108 ? 7.588   -18.583 -21.061 1.000 10.949 0 108 PHE AAA CD1   1 ? 
+ATOM   959  C  CD2   . PHE A 1 108 ? 5.973   -17.248 -19.996 1.000 11.391 0 108 PHE AAA CD2   1 ? 
+ATOM   960  C  CE1   . PHE A 1 108 ? 7.905   -17.513 -21.874 1.000 11.488 0 108 PHE AAA CE1   1 ? 
+ATOM   961  C  CE2   . PHE A 1 108 ? 6.286   -16.190 -20.796 1.000 11.206 0 108 PHE AAA CE2   1 ? 
+ATOM   962  C  CZ    . PHE A 1 108 ? 7.257   -16.328 -21.749 1.000 11.717 0 108 PHE AAA CZ    1 ? 
+ATOM   963  N  N     . ILE A 1 109 ? 4.295   -21.770 -18.147 1.000 12.478 0 109 ILE AAA N     1 ? 
+ATOM   964  C  CA    . ILE A 1 109 ? 3.869   -22.931 -17.373 1.000 14.236 0 109 ILE AAA CA    1 ? 
+ATOM   965  C  C     . ILE A 1 109 ? 2.540   -23.337 -17.938 1.000 12.718 0 109 ILE AAA C     1 ? 
+ATOM   966  O  O     . ILE A 1 109 ? 1.613   -22.544 -17.996 1.000 12.069 0 109 ILE AAA O     1 ? 
+ATOM   967  C  CB    . ILE A 1 109 ? 3.724   -22.588 -15.879 1.000 17.668 0 109 ILE AAA CB    1 ? 
+ATOM   968  C  CG1   . ILE A 1 109 ? 5.000   -22.017 -15.280 1.000 28.479 0 109 ILE AAA CG1   1 ? 
+ATOM   969  C  CG2   . ILE A 1 109 ? 3.210   -23.801 -15.137 1.000 19.334 0 109 ILE AAA CG2   1 ? 
+ATOM   970  C  CD1   . ILE A 1 109 ? 6.256   -22.767 -15.747 1.000 33.380 0 109 ILE AAA CD1   1 ? 
+ATOM   971  N  N     . PRO A 1 110 ? 2.354   -24.585 -18.396 1.000 13.955 0 110 PRO AAA N     1 ? 
+ATOM   972  C  CA    . PRO A 1 110 ? 1.078   -25.032 -18.938 1.000 15.791 0 110 PRO AAA CA    1 ? 
+ATOM   973  C  C     . PRO A 1 110 ? -0.044  -24.820 -17.922 1.000 13.783 0 110 PRO AAA C     1 ? 
+ATOM   974  O  O     . PRO A 1 110 ? 0.139   -25.138 -16.763 1.000 13.947 0 110 PRO AAA O     1 ? 
+ATOM   975  C  CB    . PRO A 1 110 ? 1.244   -26.513 -19.124 1.000 20.868 0 110 PRO AAA CB    1 ? 
+ATOM   976  C  CG    . PRO A 1 110 ? 2.677   -26.703 -19.326 1.000 23.553 0 110 PRO AAA CG    1 ? 
+ATOM   977  C  CD    . PRO A 1 110 ? 3.371   -25.626 -18.543 1.000 19.642 0 110 PRO AAA CD    1 ? 
+ATOM   978  N  N     . ASN A 1 111 ? -1.183  -24.320 -18.423 1.000 14.372 0 111 ASN AAA N     1 ? 
+ATOM   979  C  CA    . ASN A 1 111 ? -2.321  -24.059 -17.575 1.000 15.666 0 111 ASN AAA CA    1 ? 
+ATOM   980  C  C     . ASN A 1 111 ? -2.698  -25.293 -16.742 1.000 15.325 0 111 ASN AAA C     1 ? 
+ATOM   981  O  O     . ASN A 1 111 ? -3.005  -25.126 -15.556 1.000 17.018 0 111 ASN AAA O     1 ? 
+ATOM   982  C  CB    . ASN A 1 111 ? -3.505  -23.555 -18.372 1.000 18.054 0 111 ASN AAA CB    1 ? 
+ATOM   983  C  CG    . ASN A 1 111 ? -4.662  -23.194 -17.439 1.000 23.154 0 111 ASN AAA CG    1 ? 
+ATOM   984  O  OD1   . ASN A 1 111 ? -4.577  -22.391 -16.469 1.000 30.081 0 111 ASN AAA OD1   1 ? 
+ATOM   985  N  ND2   . ASN A 1 111 ? -5.769  -23.837 -17.727 1.000 36.304 0 111 ASN AAA ND2   1 ? 
+ATOM   986  N  N     . PRO A 1 112 ? -2.663  -26.577 -17.216 1.000 15.362 0 112 PRO AAA N     1 ? 
+ATOM   987  C  CA    . PRO A 1 112 ? -3.030  -27.700 -16.364 1.000 18.252 0 112 PRO AAA CA    1 ? 
+ATOM   988  C  C     . PRO A 1 112 ? -2.115  -27.840 -15.152 1.000 16.258 0 112 PRO AAA C     1 ? 
+ATOM   989  O  O     . PRO A 1 112 ? -2.550  -28.454 -14.181 1.000 19.005 0 112 PRO AAA O     1 ? 
+ATOM   990  C  CB    . PRO A 1 112 ? -2.882  -28.929 -17.221 1.000 18.731 0 112 PRO AAA CB    1 ? 
+ATOM   991  C  CG    . PRO A 1 112 ? -2.666  -28.475 -18.618 1.000 21.668 0 112 PRO AAA CG    1 ? 
+ATOM   992  C  CD    . PRO A 1 112 ? -2.400  -27.007 -18.595 1.000 18.038 0 112 PRO AAA CD    1 ? 
+ATOM   993  N  N     . LEU A 1 113 ? -0.883  -27.360 -15.228 1.000 15.741 0 113 LEU AAA N     1 ? 
+ATOM   994  C  CA    . LEU A 1 113 ? 0.046   -27.417 -14.081 1.000 15.365 0 113 LEU AAA CA    1 ? 
+ATOM   995  C  C     . LEU A 1 113 ? -0.058  -26.216 -13.211 1.000 16.992 0 113 LEU AAA C     1 ? 
+ATOM   996  O  O     . LEU A 1 113 ? 0.394   -26.215 -12.134 1.000 24.890 0 113 LEU AAA O     1 ? 
+ATOM   997  C  CB    . LEU A 1 113 ? 1.512   -27.645 -14.542 1.000 15.929 0 113 LEU AAA CB    1 ? 
+ATOM   998  C  CG    . LEU A 1 113 ? 1.715   -28.956 -15.299 1.000 16.488 0 113 LEU AAA CG    1 ? 
+ATOM   999  C  CD1   . LEU A 1 113 ? 3.188   -29.166 -15.629 1.000 21.256 0 113 LEU AAA CD1   1 ? 
+ATOM   1000 C  CD2   . LEU A 1 113 ? 1.168   -30.148 -14.534 1.000 18.997 0 113 LEU AAA CD2   1 ? 
+ATOM   1001 N  N     . LEU A 1 114 ? -0.540  -25.120 -13.736 1.000 23.150 0 114 LEU AAA N     1 ? 
+ATOM   1002 C  CA    . LEU A 1 114 ? -0.561  -23.831 -13.003 1.000 27.570 0 114 LEU AAA CA    1 ? 
+ATOM   1003 C  C     . LEU A 1 114 ? -1.661  -24.033 -11.951 1.000 28.317 0 114 LEU AAA C     1 ? 
+ATOM   1004 O  O     . LEU A 1 114 ? -1.536  -23.570 -10.774 1.000 39.136 0 114 LEU AAA O     1 ? 
+ATOM   1005 C  CB    . LEU A 1 114 ? -0.836  -22.724 -14.024 1.000 29.655 0 114 LEU AAA CB    1 ? 
+ATOM   1006 C  CG    . LEU A 1 114 ? -0.622  -21.339 -13.565 1.000 23.031 0 114 LEU AAA CG    1 ? 
+ATOM   1007 C  CD1   . LEU A 1 114 ? 0.841   -21.116 -13.324 1.000 26.608 0 114 LEU AAA CD1   1 ? 
+ATOM   1008 C  CD2   . LEU A 1 114 ? -1.231  -20.470 -14.619 1.000 22.703 0 114 LEU AAA CD2   1 ? 
+ATOM   1009 N  N     . GLY A 1 115 ? -2.719  -24.735 -12.394 1.000 30.582 0 115 GLY AAA N     1 ? 
+ATOM   1010 C  CA    . GLY A 1 115 ? -3.966  -24.889 -11.660 1.000 29.866 0 115 GLY AAA CA    1 ? 
+ATOM   1011 C  C     . GLY A 1 115 ? -3.702  -25.720 -10.448 1.000 43.444 0 115 GLY AAA C     1 ? 
+ATOM   1012 O  O     . GLY A 1 115 ? -4.498  -25.614 -9.462  1.000 50.949 0 115 GLY AAA O     1 ? 
+ATOM   1013 N  N     . LEU A 1 116 ? -2.595  -26.466 -10.561 1.000 40.070 0 116 LEU AAA N     1 ? 
+ATOM   1014 C  CA    . LEU A 1 116 ? -1.861  -27.095 -9.452  1.000 43.427 0 116 LEU AAA CA    1 ? 
+ATOM   1015 C  C     . LEU A 1 116 ? -1.751  -28.609 -9.721  1.000 35.198 0 116 LEU AAA C     1 ? 
+ATOM   1016 O  O     . LEU A 1 116 ? -1.500  -29.232 -10.842 1.000 38.464 0 116 LEU AAA O     1 ? 
+ATOM   1017 C  CB    . LEU A 1 116 ? -2.657  -26.661 -8.225  1.000 38.005 0 116 LEU AAA CB    1 ? 
+ATOM   1018 C  CG    . LEU A 1 116 ? -2.310  -27.228 -6.856  1.000 31.197 0 116 LEU AAA CG    1 ? 
+ATOM   1019 C  CD1   . LEU A 1 116 ? -2.189  -26.172 -5.742  1.000 30.513 0 116 LEU AAA CD1   1 ? 
+ATOM   1020 C  CD2   . LEU A 1 116 ? -3.319  -28.270 -6.447  1.000 32.596 0 116 LEU AAA CD2   1 ? 
+HETATM 1021 N  N1    A FMN B 2 .   ? -1.643  -6.845  -12.931 0.700 8.061  0 201 FMN AAA N1    1 ? 
+HETATM 1022 N  N1    B FMN B 2 .   ? -1.691  -6.764  -12.945 0.300 6.989  0 201 FMN AAA N1    1 ? 
+HETATM 1023 C  C2    A FMN B 2 .   ? -1.893  -7.453  -14.114 0.700 8.491  0 201 FMN AAA C2    1 ? 
+HETATM 1024 C  C2    B FMN B 2 .   ? -1.914  -7.341  -14.147 0.300 7.184  0 201 FMN AAA C2    1 ? 
+HETATM 1025 O  O2    A FMN B 2 .   ? -2.851  -8.222  -14.254 0.700 8.576  0 201 FMN AAA O2    1 ? 
+HETATM 1026 O  O2    B FMN B 2 .   ? -2.879  -8.083  -14.334 0.300 8.532  0 201 FMN AAA O2    1 ? 
+HETATM 1027 N  N3    A FMN B 2 .   ? -1.014  -7.311  -15.180 0.700 8.547  0 201 FMN AAA N3    1 ? 
+HETATM 1028 N  N3    B FMN B 2 .   ? -1.062  -7.153  -15.200 0.300 7.567  0 201 FMN AAA N3    1 ? 
+HETATM 1029 C  C4    A FMN B 2 .   ? 0.128   -6.538  -15.145 0.700 8.245  0 201 FMN AAA C4    1 ? 
+HETATM 1030 C  C4    B FMN B 2 .   ? 0.075   -6.390  -15.118 0.300 7.694  0 201 FMN AAA C4    1 ? 
+HETATM 1031 O  O4    A FMN B 2 .   ? 0.894   -6.537  -16.127 0.700 8.301  0 201 FMN AAA O4    1 ? 
+HETATM 1032 O  O4    B FMN B 2 .   ? 0.801   -6.283  -16.106 0.300 9.806  0 201 FMN AAA O4    1 ? 
+HETATM 1033 C  C4A   A FMN B 2 .   ? 0.356   -5.820  -13.925 0.700 8.046  0 201 FMN AAA C4A   1 ? 
+HETATM 1034 C  C4A   B FMN B 2 .   ? 0.307   -5.717  -13.884 0.300 7.057  0 201 FMN AAA C4A   1 ? 
+HETATM 1035 N  N5    A FMN B 2 .   ? 1.435   -5.043  -13.834 0.700 8.182  0 201 FMN AAA N5    1 ? 
+HETATM 1036 N  N5    B FMN B 2 .   ? 1.377   -4.945  -13.766 0.300 6.730  0 201 FMN AAA N5    1 ? 
+HETATM 1037 C  C5A   A FMN B 2 .   ? 1.653   -4.452  -12.625 0.700 8.032  0 201 FMN AAA C5A   1 ? 
+HETATM 1038 C  C5A   B FMN B 2 .   ? 1.561   -4.333  -12.554 0.300 6.756  0 201 FMN AAA C5A   1 ? 
+HETATM 1039 C  C6    A FMN B 2 .   ? 2.797   -3.635  -12.524 0.700 9.483  0 201 FMN AAA C6    1 ? 
+HETATM 1040 C  C6    B FMN B 2 .   ? 2.670   -3.474  -12.399 0.300 6.733  0 201 FMN AAA C6    1 ? 
+HETATM 1041 C  C7    A FMN B 2 .   ? 3.134   -3.050  -11.320 0.700 8.174  0 201 FMN AAA C7    1 ? 
+HETATM 1042 C  C7    B FMN B 2 .   ? 2.901   -2.836  -11.199 0.300 6.396  0 201 FMN AAA C7    1 ? 
+HETATM 1043 C  C7M   A FMN B 2 .   ? 4.419   -2.276  -11.190 0.700 9.707  0 201 FMN AAA C7M   1 ? 
+HETATM 1044 C  C7M   B FMN B 2 .   ? 4.123   -1.985  -10.965 0.300 6.085  0 201 FMN AAA C7M   1 ? 
+HETATM 1045 C  C8    A FMN B 2 .   ? 2.293   -3.271  -10.183 0.700 9.156  0 201 FMN AAA C8    1 ? 
+HETATM 1046 C  C8    B FMN B 2 .   ? 1.997   -3.028  -10.129 0.300 6.005  0 201 FMN AAA C8    1 ? 
+HETATM 1047 C  C8M   A FMN B 2 .   ? 2.610   -2.664  -8.852  0.700 10.163 0 201 FMN AAA C8M   1 ? 
+HETATM 1048 C  C8M   B FMN B 2 .   ? 2.228   -2.343  -8.817  0.300 6.111  0 201 FMN AAA C8M   1 ? 
+HETATM 1049 C  C9    A FMN B 2 .   ? 1.153   -4.035  -10.321 0.700 8.701  0 201 FMN AAA C9    1 ? 
+HETATM 1050 C  C9    B FMN B 2 .   ? 0.940   -3.880  -10.268 0.300 6.673  0 201 FMN AAA C9    1 ? 
+HETATM 1051 C  C9A   A FMN B 2 .   ? 0.833   -4.636  -11.515 0.700 7.571  0 201 FMN AAA C9A   1 ? 
+HETATM 1052 C  C9A   B FMN B 2 .   ? 0.692   -4.521  -11.469 0.300 6.778  0 201 FMN AAA C9A   1 ? 
+HETATM 1053 N  N10   A FMN B 2 .   ? -0.289  -5.460  -11.655 0.700 7.863  0 201 FMN AAA N10   1 ? 
+HETATM 1054 N  N10   B FMN B 2 .   ? -0.398  -5.368  -11.621 0.300 7.214  0 201 FMN AAA N10   1 ? 
+HETATM 1055 C  C10   A FMN B 2 .   ? -0.567  -6.063  -12.852 0.700 8.354  0 201 FMN AAA C10   1 ? 
+HETATM 1056 C  C10   B FMN B 2 .   ? -0.635  -5.977  -12.827 0.300 6.886  0 201 FMN AAA C10   1 ? 
+HETATM 1057 C  "C1'" A FMN B 2 .   ? -1.092  -5.869  -10.492 0.700 8.230  0 201 FMN AAA "C1'" 1 ? 
+HETATM 1058 C  "C1'" B FMN B 2 .   ? -1.251  -5.699  -10.464 0.300 8.023  0 201 FMN AAA "C1'" 1 ? 
+HETATM 1059 C  "C2'" A FMN B 2 .   ? -2.242  -4.973  -10.149 0.700 8.273  0 201 FMN AAA "C2'" 1 ? 
+HETATM 1060 C  "C2'" B FMN B 2 .   ? -2.433  -4.807  -10.252 0.300 7.778  0 201 FMN AAA "C2'" 1 ? 
+HETATM 1061 O  "O2'" A FMN B 2 .   ? -1.831  -3.602  -10.346 0.700 8.606  0 201 FMN AAA "O2'" 1 ? 
+HETATM 1062 O  "O2'" B FMN B 2 .   ? -1.993  -3.471  -10.391 0.300 9.332  0 201 FMN AAA "O2'" 1 ? 
+HETATM 1063 C  "C3'" A FMN B 2 .   ? -2.648  -5.206  -8.690  0.700 9.064  0 201 FMN AAA "C3'" 1 ? 
+HETATM 1064 C  "C3'" B FMN B 2 .   ? -3.036  -4.971  -8.855  0.300 7.946  0 201 FMN AAA "C3'" 1 ? 
+HETATM 1065 O  "O3'" A FMN B 2 .   ? -1.564  -5.022  -7.809  0.700 9.679  0 201 FMN AAA "O3'" 1 ? 
+HETATM 1066 O  "O3'" B FMN B 2 .   ? -2.023  -4.655  -7.905  0.300 7.518  0 201 FMN AAA "O3'" 1 ? 
+HETATM 1067 C  "C4'" A FMN B 2 .   ? -3.269  -6.581  -8.452  0.700 9.230  0 201 FMN AAA "C4'" 1 ? 
+HETATM 1068 C  "C4'" B FMN B 2 .   ? -3.582  -6.367  -8.548  0.300 7.243  0 201 FMN AAA "C4'" 1 ? 
+HETATM 1069 O  "O4'" A FMN B 2 .   ? -4.382  -6.770  -9.337  0.700 9.077  0 201 FMN AAA "O4'" 1 ? 
+HETATM 1070 O  "O4'" B FMN B 2 .   ? -4.639  -6.660  -9.461  0.300 9.266  0 201 FMN AAA "O4'" 1 ? 
+HETATM 1071 C  "C5'" A FMN B 2 .   ? -3.594  -6.829  -6.991  0.700 11.286 0 201 FMN AAA "C5'" 1 ? 
+HETATM 1072 C  "C5'" B FMN B 2 .   ? -4.142  -6.488  -7.156  0.300 7.946  0 201 FMN AAA "C5'" 1 ? 
+HETATM 1073 O  "O5'" A FMN B 2 .   ? -4.345  -5.732  -6.371  0.700 10.065 0 201 FMN AAA "O5'" 1 ? 
+HETATM 1074 O  "O5'" B FMN B 2 .   ? -5.248  -5.586  -7.085  0.300 10.734 0 201 FMN AAA "O5'" 1 ? 
+HETATM 1075 P  P     A FMN B 2 .   ? -6.003  -5.663  -6.444  0.700 10.730 0 201 FMN AAA P     1 ? 
+HETATM 1076 O  O1P   A FMN B 2 .   ? -6.310  -4.366  -5.719  0.700 11.771 0 201 FMN AAA O1P   1 ? 
+HETATM 1077 O  O2P   A FMN B 2 .   ? -6.368  -5.599  -7.916  0.700 10.864 0 201 FMN AAA O2P   1 ? 
+HETATM 1078 O  O3P   A FMN B 2 .   ? -6.591  -6.864  -5.736  0.700 12.758 0 201 FMN AAA O3P   1 ? 
+HETATM 1079 MG MG    A MG  C 3 .   ? -9.937  -7.133  -8.651  0.700 23.098 0 202 MG  AAA MG    1 ? 
+HETATM 1080 CO CO    A CO  D 4 .   ? 11.001  -8.931  -27.698 0.700 15.317 0 203 CO  AAA CO    1 ? 
+HETATM 1081 CL CL    A CL  E 5 .   ? -1.221  -2.149  -6.807  0.600 11.492 0 204 CL  AAA CL    1 ? 
+HETATM 1082 O  O     . HOH F 6 .   ? -9.502  -9.731  -11.686 1.000 31.167 0 301 HOH AAA O     1 ? 
+HETATM 1083 O  O     . HOH F 6 .   ? 12.573  8.428   0.175   1.000 25.944 0 302 HOH AAA O     1 ? 
+HETATM 1084 O  O     A HOH F 6 .   ? -9.888  -8.793  -8.733  0.700 29.080 0 303 HOH AAA O     1 ? 
+HETATM 1085 O  O     . HOH F 6 .   ? -7.930  -6.779  -9.527  1.000 16.077 0 304 HOH AAA O     1 ? 
+HETATM 1086 O  O     . HOH F 6 .   ? -12.623 -13.811 -21.501 1.000 19.480 0 305 HOH AAA O     1 ? 
+HETATM 1087 O  O     . HOH F 6 .   ? 8.274   -3.080  -28.733 1.000 24.202 0 306 HOH AAA O     1 ? 
+HETATM 1088 O  O     . HOH F 6 .   ? -4.429  8.430   -18.804 1.000 17.515 0 307 HOH AAA O     1 ? 
+HETATM 1089 O  O     . HOH F 6 .   ? -7.112  -4.725  -21.183 1.000 15.636 0 308 HOH AAA O     1 ? 
+HETATM 1090 O  O     . HOH F 6 .   ? 3.909   -11.809 1.179   1.000 35.159 0 309 HOH AAA O     1 ? 
+HETATM 1091 O  O     . HOH F 6 .   ? -9.505  -19.260 -8.645  1.000 26.520 0 310 HOH AAA O     1 ? 
+HETATM 1092 O  O     . HOH F 6 .   ? 6.513   -6.546  -5.581  1.000 30.545 0 311 HOH AAA O     1 ? 
+HETATM 1093 O  O     . HOH F 6 .   ? 0.024   -14.505 -0.492  1.000 29.707 0 312 HOH AAA O     1 ? 
+HETATM 1094 O  O     . HOH F 6 .   ? -4.835  -3.163  -3.849  1.000 32.334 0 313 HOH AAA O     1 ? 
+HETATM 1095 O  O     . HOH F 6 .   ? 0.376   -3.459  -30.640 1.000 25.981 0 314 HOH AAA O     1 ? 
+HETATM 1096 O  O     . HOH F 6 .   ? -0.092  3.184   -4.071  1.000 15.645 0 315 HOH AAA O     1 ? 
+HETATM 1097 O  O     . HOH F 6 .   ? -0.229  -8.555  -28.032 1.000 26.594 0 316 HOH AAA O     1 ? 
+HETATM 1098 O  O     A HOH F 6 .   ? -9.057  -7.483  -6.615  0.700 21.151 0 317 HOH AAA O     1 ? 
+HETATM 1099 O  O     . HOH F 6 .   ? 10.863  -4.145  -0.481  1.000 25.075 0 318 HOH AAA O     1 ? 
+HETATM 1100 O  O     . HOH F 6 .   ? 7.569   7.446   -5.268  1.000 16.566 0 319 HOH AAA O     1 ? 
+HETATM 1101 O  O     . HOH F 6 .   ? 12.123  -9.669  -14.924 1.000 28.386 0 320 HOH AAA O     1 ? 
+HETATM 1102 O  O     . HOH F 6 .   ? 6.411   -12.965 -2.747  1.000 23.523 0 321 HOH AAA O     1 ? 
+HETATM 1103 O  O     . HOH F 6 .   ? -9.048  1.664   -6.670  1.000 29.064 0 322 HOH AAA O     1 ? 
+HETATM 1104 O  O     . HOH F 6 .   ? 10.395  -6.721  -12.291 1.000 25.492 0 323 HOH AAA O     1 ? 
+HETATM 1105 O  O     . HOH F 6 .   ? -3.434  7.847   -8.180  1.000 18.921 0 324 HOH AAA O     1 ? 
+HETATM 1106 O  O     . HOH F 6 .   ? -3.276  -17.307 -12.925 1.000 11.250 0 325 HOH AAA O     1 ? 
+HETATM 1107 O  O     . HOH F 6 .   ? -6.969  -9.432  -4.859  1.000 22.778 0 326 HOH AAA O     1 ? 
+HETATM 1108 O  O     . HOH F 6 .   ? -6.384  -2.425  -30.264 1.000 26.433 0 327 HOH AAA O     1 ? 
+HETATM 1109 O  O     . HOH F 6 .   ? -4.091  -19.863 -12.285 1.000 19.108 0 328 HOH AAA O     1 ? 
+HETATM 1110 O  O     B HOH F 6 .   ? -1.218  -2.028  -7.927  0.400 7.255  0 329 HOH AAA O     1 ? 
+HETATM 1111 O  O     . HOH F 6 .   ? -10.920 -10.099 -13.493 1.000 26.225 0 330 HOH AAA O     1 ? 
+HETATM 1112 O  O     . HOH F 6 .   ? -4.776  -0.280  -30.382 1.000 29.295 0 331 HOH AAA O     1 ? 
+HETATM 1113 O  O     A HOH F 6 .   ? 8.619   -8.057  -22.426 0.500 11.477 0 332 HOH AAA O     1 ? 
+HETATM 1114 O  O     B HOH F 6 .   ? 9.405   -7.769  -21.017 0.500 17.735 0 332 HOH AAA O     1 ? 
+HETATM 1115 O  O     . HOH F 6 .   ? 1.307   2.406   -1.130  1.000 18.549 0 333 HOH AAA O     1 ? 
+HETATM 1116 O  O     . HOH F 6 .   ? 5.273   0.653   -28.877 1.000 22.227 0 334 HOH AAA O     1 ? 
+HETATM 1117 O  O     . HOH F 6 .   ? -5.104  -28.000 -13.244 1.000 25.413 0 335 HOH AAA O     1 ? 
+HETATM 1118 O  O     . HOH F 6 .   ? -2.632  -0.545  -5.156  1.000 23.080 0 336 HOH AAA O     1 ? 
+HETATM 1119 O  O     . HOH F 6 .   ? 2.078   -1.750  2.175   1.000 19.332 0 337 HOH AAA O     1 ? 
+HETATM 1120 O  O     . HOH F 6 .   ? -9.297  -5.181  -13.054 1.000 37.574 0 338 HOH AAA O     1 ? 
+HETATM 1121 O  O     A HOH F 6 .   ? -2.638  -4.149  -4.861  0.700 15.108 0 339 HOH AAA O     1 ? 
+HETATM 1122 O  O     B HOH F 6 .   ? -3.211  -3.657  -5.449  0.300 12.744 0 339 HOH AAA O     1 ? 
+HETATM 1123 O  O     . HOH F 6 .   ? 6.897   -25.389 -19.886 1.000 30.539 0 340 HOH AAA O     1 ? 
+HETATM 1124 O  O     . HOH F 6 .   ? 1.844   -13.367 -2.281  1.000 17.681 0 341 HOH AAA O     1 ? 
+HETATM 1125 O  O     . HOH F 6 .   ? -8.617  -11.150 -6.289  1.000 30.549 0 342 HOH AAA O     1 ? 
+HETATM 1126 O  O     . HOH F 6 .   ? 3.088   -1.308  -0.497  1.000 15.713 0 343 HOH AAA O     1 ? 
+HETATM 1127 O  O     A HOH F 6 .   ? -6.666  0.749   -14.077 0.500 14.365 0 344 HOH AAA O     1 ? 
+HETATM 1128 O  O     B HOH F 6 .   ? -7.121  -0.210  -13.420 0.500 18.348 0 344 HOH AAA O     1 ? 
+HETATM 1129 O  O     . HOH F 6 .   ? -6.812  -18.163 -15.682 1.000 20.764 0 345 HOH AAA O     1 ? 
+HETATM 1130 O  O     . HOH F 6 .   ? 8.296   -11.129 -16.376 1.000 10.902 0 346 HOH AAA O     1 ? 
+HETATM 1131 O  O     . HOH F 6 .   ? -9.020  -5.833  -19.627 1.000 20.926 0 347 HOH AAA O     1 ? 
+HETATM 1132 O  O     . HOH F 6 .   ? 8.404   -13.658 -0.316  1.000 35.140 0 348 HOH AAA O     1 ? 
+HETATM 1133 O  O     . HOH F 6 .   ? 5.792   8.476   -18.341 1.000 17.121 0 349 HOH AAA O     1 ? 
+HETATM 1134 O  O     . HOH F 6 .   ? -9.932  -5.375  -23.380 1.000 27.695 0 350 HOH AAA O     1 ? 
+HETATM 1135 O  O     . HOH F 6 .   ? 11.001  4.915   5.992   1.000 28.117 0 351 HOH AAA O     1 ? 
+HETATM 1136 O  O     . HOH F 6 .   ? 0.049   0.939   -28.653 1.000 24.279 0 352 HOH AAA O     1 ? 
+HETATM 1137 O  O     . HOH F 6 .   ? -4.640  -16.596 -3.303  1.000 30.009 0 353 HOH AAA O     1 ? 
+HETATM 1138 O  O     . HOH F 6 .   ? -0.611  -0.696  -10.427 1.000 10.407 0 354 HOH AAA O     1 ? 
+HETATM 1139 O  O     . HOH F 6 .   ? 15.528  1.661   -6.494  1.000 24.878 0 355 HOH AAA O     1 ? 
+HETATM 1140 O  O     . HOH F 6 .   ? -1.896  -4.452  -2.017  1.000 23.695 0 356 HOH AAA O     1 ? 
+HETATM 1141 O  O     . HOH F 6 .   ? 15.468  -1.693  -4.305  1.000 25.283 0 357 HOH AAA O     1 ? 
+HETATM 1142 O  O     . HOH F 6 .   ? -8.374  -0.022  -11.321 1.000 19.950 0 358 HOH AAA O     1 ? 
+HETATM 1143 O  O     . HOH F 6 .   ? 10.262  -0.816  -24.273 1.000 18.053 0 359 HOH AAA O     1 ? 
+HETATM 1144 O  O     . HOH F 6 .   ? 5.774   6.356   -20.107 1.000 12.778 0 360 HOH AAA O     1 ? 
+HETATM 1145 O  O     . HOH F 6 .   ? 1.175   -17.969 -10.967 1.000 19.209 0 361 HOH AAA O     1 ? 
+HETATM 1146 O  O     . HOH F 6 .   ? 1.471   -0.029  -2.470  1.000 17.186 0 362 HOH AAA O     1 ? 
+HETATM 1147 O  O     A HOH F 6 .   ? 9.612   -9.387  -26.180 0.700 19.487 0 363 HOH AAA O     1 ? 
+HETATM 1148 O  O     . HOH F 6 .   ? 11.359  -9.087  -1.955  1.000 24.589 0 364 HOH AAA O     1 ? 
+HETATM 1149 O  O     . HOH F 6 .   ? -11.047 -16.687 -10.270 1.000 21.051 0 365 HOH AAA O     1 ? 
+HETATM 1150 O  O     . HOH F 6 .   ? 1.304   5.976   -27.409 1.000 19.874 0 366 HOH AAA O     1 ? 
+HETATM 1151 O  O     . HOH F 6 .   ? -5.192  -16.267 -14.719 1.000 10.343 0 367 HOH AAA O     1 ? 
+HETATM 1152 O  O     . HOH F 6 .   ? -8.544  -14.122 -27.023 1.000 22.186 0 368 HOH AAA O     1 ? 
+HETATM 1153 O  O     . HOH F 6 .   ? 10.132  2.893   -23.701 1.000 13.553 0 369 HOH AAA O     1 ? 
+HETATM 1154 O  O     . HOH F 6 .   ? 14.266  3.551   -7.233  1.000 25.265 0 370 HOH AAA O     1 ? 
+HETATM 1155 O  O     . HOH F 6 .   ? 7.546   -15.450 -6.784  1.000 23.556 0 371 HOH AAA O     1 ? 
+HETATM 1156 O  O     . HOH F 6 .   ? 10.673  -10.806 -28.380 1.000 25.576 0 372 HOH AAA O     1 ? 
+HETATM 1157 O  O     . HOH F 6 .   ? -0.145  -16.021 -24.534 1.000 24.226 0 373 HOH AAA O     1 ? 
+HETATM 1158 O  O     . HOH F 6 .   ? -4.328  4.172   -9.725  1.000 22.323 0 374 HOH AAA O     1 ? 
+HETATM 1159 O  O     . HOH F 6 .   ? -4.960  -21.241 -22.025 1.000 36.584 0 375 HOH AAA O     1 ? 
+HETATM 1160 O  O     . HOH F 6 .   ? -7.529  -19.381 -18.341 1.000 31.718 0 376 HOH AAA O     1 ? 
+HETATM 1161 O  O     A HOH F 6 .   ? 12.324  -9.607  -26.110 0.700 21.494 0 377 HOH AAA O     1 ? 
+HETATM 1162 O  O     . HOH F 6 .   ? -6.632  3.490   -11.501 1.000 20.633 0 378 HOH AAA O     1 ? 
+HETATM 1163 O  O     . HOH F 6 .   ? 14.574  -3.989  -11.210 1.000 59.396 0 379 HOH AAA O     1 ? 
+HETATM 1164 O  O     . HOH F 6 .   ? 12.858  -10.405 -18.507 1.000 16.858 0 380 HOH AAA O     1 ? 
+HETATM 1165 O  O     . HOH F 6 .   ? -13.622 -9.582  -14.936 1.000 24.138 0 381 HOH AAA O     1 ? 
+HETATM 1166 O  O     . HOH F 6 .   ? -9.798  -15.984 -5.026  1.000 29.589 0 382 HOH AAA O     1 ? 
+HETATM 1167 O  O     . HOH F 6 .   ? -8.990  -1.608  -13.734 1.000 33.250 0 383 HOH AAA O     1 ? 
+HETATM 1168 O  O     A HOH F 6 .   ? -10.182 -5.087  -8.249  0.700 20.913 0 384 HOH AAA O     1 ? 
+HETATM 1169 O  O     . HOH F 6 .   ? 4.219   -12.223 -1.176  1.000 22.232 0 385 HOH AAA O     1 ? 
+HETATM 1170 O  O     . HOH F 6 .   ? -10.271 -1.173  -6.880  1.000 34.787 0 386 HOH AAA O     1 ? 
+HETATM 1171 O  O     . HOH F 6 .   ? -10.820 -0.585  -9.766  1.000 50.996 0 387 HOH AAA O     1 ? 
+HETATM 1172 O  O     A HOH F 6 .   ? -11.777 -7.547  -7.817  0.700 25.973 0 388 HOH AAA O     1 ? 
+HETATM 1173 O  O     . HOH F 6 .   ? 11.066  -10.954 -16.534 1.000 17.903 0 389 HOH AAA O     1 ? 
+HETATM 1174 O  O     . HOH F 6 .   ? -12.653 -13.435 -6.208  1.000 39.042 0 390 HOH AAA O     1 ? 
+HETATM 1175 O  O     . HOH F 6 .   ? 11.159  -8.741  -22.725 1.000 23.187 0 391 HOH AAA O     1 ? 
+HETATM 1176 O  O     . HOH F 6 .   ? -11.868 -12.150 -29.497 1.000 28.932 0 392 HOH AAA O     1 ? 
+HETATM 1177 O  O     . HOH F 6 .   ? -5.015  9.951   -7.393  1.000 26.102 0 393 HOH AAA O     1 ? 
+HETATM 1178 O  O     . HOH F 6 .   ? -11.564 -3.331  -9.791  1.000 37.660 0 394 HOH AAA O     1 ? 
+HETATM 1179 O  O     A HOH F 6 .   ? -11.117 -6.494  -10.335 0.700 41.780 0 395 HOH AAA O     1 ? 
+HETATM 1180 O  O     . HOH F 6 .   ? -12.031 -14.102 -27.686 1.000 35.139 0 396 HOH AAA O     1 ? 
+HETATM 1181 O  O     . HOH F 6 .   ? -13.116 -14.076 -25.474 1.000 35.632 0 397 HOH AAA O     1 ? 
+HETATM 1182 O  O     . HOH F 6 .   ? 17.587  0.586   -8.064  1.000 19.515 0 398 HOH AAA O     1 ? 
+HETATM 1183 O  O     . HOH F 6 .   ? 2.757   -16.046 -3.197  1.000 38.200 0 399 HOH AAA O     1 ? 
+HETATM 1184 O  O     . HOH F 6 .   ? -8.843  -20.276 -5.150  1.000 40.755 0 400 HOH AAA O     1 ? 
+# 
+loop_
+_atom_site_anisotrop.id 
+_atom_site_anisotrop.type_symbol 
+_atom_site_anisotrop.pdbx_label_atom_id 
+_atom_site_anisotrop.pdbx_label_alt_id 
+_atom_site_anisotrop.pdbx_label_comp_id 
+_atom_site_anisotrop.pdbx_label_asym_id 
+_atom_site_anisotrop.pdbx_label_seq_id 
+_atom_site_anisotrop.pdbx_PDB_ins_code 
+_atom_site_anisotrop.U[1][1] 
+_atom_site_anisotrop.U[2][2] 
+_atom_site_anisotrop.U[3][3] 
+_atom_site_anisotrop.U[1][2] 
+_atom_site_anisotrop.U[1][3] 
+_atom_site_anisotrop.U[2][3] 
+_atom_site_anisotrop.pdbx_auth_seq_id 
+_atom_site_anisotrop.pdbx_auth_comp_id 
+_atom_site_anisotrop.pdbx_auth_asym_id 
+_atom_site_anisotrop.pdbx_auth_atom_id 
+1    N  N     . MET A 1   ? 0.303 0.237 0.257 0.047  0.065  0.026  1   MET AAA N     
+2    C  CA    . MET A 1   ? 0.238 0.232 0.279 0.023  0.048  -0.008 1   MET AAA CA    
+3    C  C     . MET A 1   ? 0.263 0.177 0.273 0.016  0.019  0.031  1   MET AAA C     
+4    O  O     . MET A 1   ? 0.285 0.273 0.209 0.084  0.058  0.019  1   MET AAA O     
+5    C  CB    . MET A 1   ? 0.256 0.298 0.336 0.021  0.066  0.025  1   MET AAA CB    
+6    C  CG    . MET A 1   ? 0.299 0.347 0.465 0.004  0.047  0.007  1   MET AAA CG    
+7    S  SD    . MET A 1   ? 0.381 0.408 0.505 0.113  0.129  0.057  1   MET AAA SD    
+8    C  CE    . MET A 1   ? 0.469 0.318 0.519 0.082  0.383  -0.134 1   MET AAA CE    
+9    N  N     . GLU A 2   ? 0.268 0.186 0.253 0.007  0.056  0.012  2   GLU AAA N     
+10   C  CA    . GLU A 2   ? 0.262 0.207 0.206 0.026  0.050  0.022  2   GLU AAA CA    
+11   C  C     . GLU A 2   ? 0.169 0.209 0.169 0.033  0.056  -0.001 2   GLU AAA C     
+12   O  O     . GLU A 2   ? 0.248 0.215 0.206 0.031  0.021  -0.013 2   GLU AAA O     
+13   C  CB    . GLU A 2   ? 0.372 0.184 0.270 0.027  0.106  0.006  2   GLU AAA CB    
+14   C  CG    . GLU A 2   ? 0.408 0.252 0.300 -0.020 0.100  -0.002 2   GLU AAA CG    
+15   C  CD    . GLU A 2   ? 0.629 0.271 0.329 0.068  0.108  0.004  2   GLU AAA CD    
+16   O  OE1   . GLU A 2   ? 0.818 0.508 0.458 0.188  0.068  0.134  2   GLU AAA OE1   
+17   O  OE2   . GLU A 2   ? 0.754 0.577 0.935 -0.089 -0.162 -0.143 2   GLU AAA OE2   
+18   N  N     . LYS A 3   ? 0.181 0.276 0.210 0.071  0.053  0.044  3   LYS AAA N     
+19   C  CA    . LYS A 3   ? 0.157 0.140 0.173 0.032  0.044  0.005  3   LYS AAA CA    
+20   C  C     . LYS A 3   ? 0.133 0.121 0.148 0.018  0.028  0.000  3   LYS AAA C     
+21   O  O     . LYS A 3   ? 0.135 0.137 0.200 0.016  0.041  0.007  3   LYS AAA O     
+22   C  CB    . LYS A 3   ? 0.115 0.199 0.271 0.056  0.013  -0.023 3   LYS AAA CB    
+23   C  CG    . LYS A 3   ? 0.262 0.329 0.220 0.088  0.045  -0.047 3   LYS AAA CG    
+24   C  CD    . LYS A 3   ? 0.484 0.611 0.388 0.052  -0.168 -0.028 3   LYS AAA CD    
+25   C  CE    . LYS A 3   ? 0.456 0.621 0.558 0.145  -0.141 0.136  3   LYS AAA CE    
+26   N  NZ    . LYS A 3   ? 0.233 0.530 1.053 0.205  0.105  -0.141 3   LYS AAA NZ    
+27   N  N     . SER A 4   ? 0.148 0.117 0.125 0.012  0.023  0.005  4   SER AAA N     
+28   C  CA    . SER A 4   ? 0.117 0.109 0.111 0.003  0.007  -0.002 4   SER AAA CA    
+29   C  C     . SER A 4   ? 0.115 0.105 0.106 0.002  0.008  0.004  4   SER AAA C     
+30   O  O     . SER A 4   ? 0.127 0.106 0.123 0.001  0.007  -0.003 4   SER AAA O     
+31   C  CB    . SER A 4   ? 0.147 0.095 0.117 -0.005 0.008  -0.024 4   SER AAA CB    
+32   O  OG    . SER A 4   ? 0.130 0.119 0.136 -0.006 0.002  -0.004 4   SER AAA OG    
+33   N  N     . PHE A 5   ? 0.119 0.101 0.105 -0.005 0.013  0.001  5   PHE AAA N     
+34   C  CA    . PHE A 5   ? 0.123 0.091 0.116 -0.017 0.002  0.012  5   PHE AAA CA    
+35   C  C     . PHE A 5   ? 0.119 0.098 0.085 -0.010 -0.003 -0.008 5   PHE AAA C     
+36   O  O     . PHE A 5   ? 0.133 0.103 0.107 0.003  0.014  0.009  5   PHE AAA O     
+37   C  CB    . PHE A 5   ? 0.117 0.110 0.123 -0.000 -0.005 0.007  5   PHE AAA CB    
+38   C  CG    . PHE A 5   ? 0.122 0.115 0.132 -0.006 0.002  -0.006 5   PHE AAA CG    
+39   C  CD1   . PHE A 5   ? 0.098 0.144 0.151 -0.025 0.007  -0.006 5   PHE AAA CD1   
+40   C  CD2   . PHE A 5   ? 0.151 0.130 0.130 -0.019 0.012  -0.014 5   PHE AAA CD2   
+41   C  CE1   . PHE A 5   ? 0.135 0.164 0.149 -0.027 0.032  -0.002 5   PHE AAA CE1   
+42   C  CE2   . PHE A 5   ? 0.157 0.137 0.189 -0.032 0.019  -0.022 5   PHE AAA CE2   
+43   C  CZ    . PHE A 5   ? 0.123 0.145 0.180 -0.039 0.008  0.020  5   PHE AAA CZ    
+44   N  N     . VAL A 6   ? 0.127 0.090 0.088 -0.010 0.002  0.013  6   VAL AAA N     
+45   C  CA    . VAL A 6   ? 0.127 0.092 0.110 -0.008 0.003  0.004  6   VAL AAA CA    
+46   C  C     . VAL A 6   ? 0.131 0.093 0.107 -0.007 0.003  -0.001 6   VAL AAA C     
+47   O  O     . VAL A 6   ? 0.163 0.100 0.111 0.002  0.000  -0.005 6   VAL AAA O     
+48   C  CB    . VAL A 6   ? 0.131 0.102 0.122 -0.017 0.001  -0.004 6   VAL AAA CB    
+49   C  CG1   . VAL A 6   ? 0.126 0.138 0.122 -0.024 0.014  0.011  6   VAL AAA CG1   
+50   C  CG2   . VAL A 6   ? 0.154 0.088 0.130 -0.008 0.014  -0.010 6   VAL AAA CG2   
+51   N  N     . ILE A 7   ? 0.107 0.098 0.110 -0.008 0.002  -0.005 7   ILE AAA N     
+52   C  CA    . ILE A 7   ? 0.107 0.083 0.105 -0.005 0.008  0.009  7   ILE AAA CA    
+53   C  C     . ILE A 7   ? 0.093 0.098 0.106 -0.010 -0.005 -0.006 7   ILE AAA C     
+54   O  O     . ILE A 7   ? 0.107 0.110 0.101 -0.004 0.006  0.011  7   ILE AAA O     
+55   C  CB    . ILE A 7   ? 0.100 0.101 0.109 -0.009 0.009  -0.009 7   ILE AAA CB    
+56   C  CG1   . ILE A 7   ? 0.101 0.111 0.127 0.003  0.015  -0.001 7   ILE AAA CG1   
+57   C  CG2   . ILE A 7   ? 0.114 0.113 0.123 -0.008 -0.002 -0.011 7   ILE AAA CG2   
+58   C  CD1   . ILE A 7   ? 0.106 0.131 0.137 -0.002 0.008  0.004  7   ILE AAA CD1   
+59   N  N     . THR A 8   ? 0.100 0.094 0.095 -0.003 -0.007 -0.001 8   THR AAA N     
+60   C  CA    . THR A 8   ? 0.097 0.111 0.109 -0.006 0.001  -0.010 8   THR AAA CA    
+61   C  C     . THR A 8   ? 0.114 0.101 0.093 -0.004 0.003  -0.005 8   THR AAA C     
+62   O  O     . THR A 8   ? 0.095 0.126 0.115 -0.001 0.001  -0.012 8   THR AAA O     
+63   C  CB    . THR A 8   ? 0.118 0.122 0.106 -0.010 0.006  0.007  8   THR AAA CB    
+64   O  OG1   . THR A 8   ? 0.120 0.118 0.111 -0.018 -0.006 0.011  8   THR AAA OG1   
+65   C  CG2   . THR A 8   ? 0.129 0.137 0.115 -0.028 0.007  -0.001 8   THR AAA CG2   
+66   N  N     . ASP A 9   ? 0.113 0.111 0.111 0.007  0.005  -0.007 9   ASP AAA N     
+67   C  CA    . ASP A 9   ? 0.109 0.110 0.104 -0.009 -0.002 -0.008 9   ASP AAA CA    
+68   C  C     . ASP A 9   ? 0.108 0.106 0.098 -0.012 0.002  -0.007 9   ASP AAA C     
+69   O  O     . ASP A 9   ? 0.119 0.109 0.113 -0.001 -0.003 -0.007 9   ASP AAA O     
+70   C  CB    . ASP A 9   ? 0.139 0.109 0.137 -0.013 0.011  -0.004 9   ASP AAA CB    
+71   C  CG    . ASP A 9   ? 0.138 0.121 0.132 -0.015 0.017  -0.008 9   ASP AAA CG    
+72   O  OD1   . ASP A 9   ? 0.132 0.137 0.134 -0.021 0.010  -0.019 9   ASP AAA OD1   
+73   O  OD2   . ASP A 9   ? 0.210 0.118 0.172 -0.030 0.011  -0.009 9   ASP AAA OD2   
+74   N  N     . PRO A 10  ? 0.097 0.110 0.113 -0.002 0.004  -0.003 10  PRO AAA N     
+75   C  CA    . PRO A 10  ? 0.118 0.119 0.102 -0.003 0.011  0.001  10  PRO AAA CA    
+76   C  C     . PRO A 10  ? 0.124 0.114 0.101 -0.004 0.011  -0.001 10  PRO AAA C     
+77   O  O     . PRO A 10  ? 0.168 0.120 0.137 0.004  0.040  -0.000 10  PRO AAA O     
+78   C  CB    . PRO A 10  ? 0.137 0.120 0.114 0.010  0.011  0.005  10  PRO AAA CB    
+79   C  CG    . PRO A 10  ? 0.114 0.147 0.110 0.004  -0.008 0.012  10  PRO AAA CG    
+80   C  CD    . PRO A 10  ? 0.103 0.132 0.115 -0.001 0.001  0.010  10  PRO AAA CD    
+81   N  N     . ARG A 11  ? 0.109 0.115 0.113 -0.011 0.005  -0.004 11  ARG AAA N     
+82   C  CA    . ARG A 11  ? 0.143 0.123 0.111 0.001  0.010  -0.012 11  ARG AAA CA    
+83   C  C     . ARG A 11  ? 0.132 0.126 0.117 -0.005 0.015  -0.007 11  ARG AAA C     
+84   O  O     . ARG A 11  ? 0.150 0.124 0.119 0.003  0.005  -0.002 11  ARG AAA O     
+85   C  CB    . ARG A 11  ? 0.148 0.121 0.130 -0.016 -0.002 -0.008 11  ARG AAA CB    
+86   C  CG    . ARG A 11  ? 0.142 0.131 0.145 -0.010 -0.010 -0.007 11  ARG AAA CG    
+87   C  CD    . ARG A 11  ? 0.140 0.167 0.163 -0.017 -0.012 -0.035 11  ARG AAA CD    
+88   N  NE    . ARG A 11  ? 0.137 0.170 0.178 -0.027 -0.023 -0.018 11  ARG AAA NE    
+89   C  CZ    . ARG A 11  ? 0.140 0.177 0.205 -0.031 -0.006 -0.020 11  ARG AAA CZ    
+90   N  NH1   . ARG A 11  ? 0.156 0.190 0.194 -0.003 -0.021 -0.025 11  ARG AAA NH1   
+91   N  NH2   . ARG A 11  ? 0.132 0.175 0.305 -0.031 -0.021 -0.042 11  ARG AAA NH2   
+92   N  N     . LEU A 12  ? 0.127 0.115 0.130 -0.005 -0.004 -0.000 12  LEU AAA N     
+93   C  CA    . LEU A 12  ? 0.130 0.107 0.122 0.005  0.004  -0.014 12  LEU AAA CA    
+94   C  C     . LEU A 12  ? 0.122 0.118 0.107 0.010  -0.002 -0.003 12  LEU AAA C     
+95   O  O     . LEU A 12  ? 0.148 0.104 0.135 0.004  0.021  -0.004 12  LEU AAA O     
+96   C  CB    . LEU A 12  ? 0.123 0.158 0.135 -0.009 -0.007 0.008  12  LEU AAA CB    
+97   C  CG    . LEU A 12  ? 0.181 0.167 0.160 -0.030 0.004  0.036  12  LEU AAA CG    
+98   C  CD1   . LEU A 12  ? 0.183 0.178 0.166 -0.004 0.024  0.058  12  LEU AAA CD1   
+99   C  CD2   . LEU A 12  ? 0.326 0.188 0.180 -0.073 0.017  0.014  12  LEU AAA CD2   
+100  N  N     . PRO A 13  ? 0.123 0.124 0.123 0.002  -0.007 -0.012 13  PRO AAA N     
+101  C  CA    . PRO A 13  ? 0.133 0.143 0.121 -0.012 0.003  0.003  13  PRO AAA CA    
+102  C  C     . PRO A 13  ? 0.115 0.152 0.106 -0.018 -0.012 -0.003 13  PRO AAA C     
+103  O  O     . PRO A 13  ? 0.127 0.156 0.103 -0.017 0.006  0.008  13  PRO AAA O     
+104  C  CB    . PRO A 13  ? 0.128 0.173 0.121 0.003  0.009  0.005  13  PRO AAA CB    
+105  C  CG    . PRO A 13  ? 0.135 0.150 0.122 0.022  -0.002 0.006  13  PRO AAA CG    
+106  C  CD    . PRO A 13  ? 0.135 0.137 0.135 0.011  -0.017 0.006  13  PRO AAA CD    
+107  N  N     . ASP A 14  ? 0.158 0.143 0.101 -0.031 -0.001 -0.006 14  ASP AAA N     
+108  C  CA    . ASP A 14  ? 0.161 0.144 0.111 -0.045 0.009  0.014  14  ASP AAA CA    
+109  C  C     . ASP A 14  ? 0.109 0.113 0.109 -0.007 -0.011 0.019  14  ASP AAA C     
+110  O  O     . ASP A 14  ? 0.100 0.123 0.133 -0.004 -0.003 -0.011 14  ASP AAA O     
+111  C  CB    . ASP A 14  ? 0.138 0.171 0.146 -0.040 0.035  -0.035 14  ASP AAA CB    
+112  C  CG    . ASP A 14  ? 0.162 0.195 0.108 -0.038 0.030  -0.016 14  ASP AAA CG    
+113  O  OD1   . ASP A 14  ? 0.200 0.166 0.109 -0.065 0.006  -0.008 14  ASP AAA OD1   
+114  O  OD2   . ASP A 14  ? 0.161 0.191 0.168 -0.025 0.003  -0.052 14  ASP AAA OD2   
+115  N  N     . ASN A 15  ? 0.124 0.155 0.135 -0.033 -0.026 0.041  15  ASN AAA N     
+116  C  CA    A ASN A 15  ? 0.126 0.103 0.216 -0.001 -0.013 0.033  15  ASN AAA CA    
+117  C  CA    B ASN A 15  ? 0.109 0.119 0.222 -0.001 -0.018 0.037  15  ASN AAA CA    
+118  C  C     . ASN A 15  ? 0.101 0.128 0.176 -0.013 0.044  -0.019 15  ASN AAA C     
+119  O  O     . ASN A 15  ? 0.155 0.127 0.275 -0.040 0.106  -0.048 15  ASN AAA O     
+120  C  CB    A ASN A 15  ? 0.117 0.115 0.065 -0.012 0.017  0.003  15  ASN AAA CB    
+121  C  CB    B ASN A 15  ? 0.115 0.124 0.087 -0.002 -0.009 0.020  15  ASN AAA CB    
+122  C  CG    A ASN A 15  ? 0.118 0.099 0.092 0.000  0.003  0.002  15  ASN AAA CG    
+123  C  CG    B ASN A 15  ? 0.117 0.106 0.118 -0.005 -0.022 0.011  15  ASN AAA CG    
+124  O  OD1   A ASN A 15  ? 0.111 0.109 0.113 -0.006 0.003  -0.005 15  ASN AAA OD1   
+125  O  OD1   B ASN A 15  ? 0.111 0.109 0.108 0.012  0.006  -0.001 15  ASN AAA OD1   
+126  N  ND2   A ASN A 15  ? 0.108 0.100 0.151 0.002  0.000  -0.007 15  ASN AAA ND2   
+127  N  ND2   B ASN A 15  ? 0.138 0.134 0.143 -0.034 -0.016 0.025  15  ASN AAA ND2   
+128  N  N     . PRO A 16  ? 0.107 0.116 0.117 -0.007 0.009  -0.008 16  PRO AAA N     
+129  C  CA    . PRO A 16  ? 0.101 0.157 0.110 -0.024 -0.000 -0.020 16  PRO AAA CA    
+130  C  C     . PRO A 16  ? 0.100 0.125 0.113 -0.006 0.001  -0.018 16  PRO AAA C     
+131  O  O     . PRO A 16  ? 0.101 0.123 0.121 -0.012 -0.001 -0.011 16  PRO AAA O     
+132  C  CB    . PRO A 16  ? 0.117 0.179 0.121 0.025  0.016  -0.002 16  PRO AAA CB    
+133  C  CG    . PRO A 16  ? 0.130 0.099 0.122 0.017  0.009  0.001  16  PRO AAA CG    
+134  C  CD    . PRO A 16  ? 0.100 0.115 0.099 0.004  -0.005 -0.004 16  PRO AAA CD    
+135  N  N     . ILE A 17  ? 0.097 0.132 0.118 -0.016 0.005  -0.019 17  ILE AAA N     
+136  C  CA    . ILE A 17  ? 0.094 0.114 0.110 0.004  -0.003 -0.005 17  ILE AAA CA    
+137  C  C     . ILE A 17  ? 0.094 0.115 0.114 0.002  -0.002 -0.007 17  ILE AAA C     
+138  O  O     . ILE A 17  ? 0.106 0.120 0.153 0.006  -0.012 -0.006 17  ILE AAA O     
+139  C  CB    . ILE A 17  ? 0.100 0.118 0.099 -0.006 0.002  0.004  17  ILE AAA CB    
+140  C  CG1   . ILE A 17  ? 0.106 0.115 0.114 -0.014 0.012  -0.012 17  ILE AAA CG1   
+141  C  CG2   . ILE A 17  ? 0.120 0.130 0.107 -0.002 0.009  -0.007 17  ILE AAA CG2   
+142  C  CD1   . ILE A 17  ? 0.113 0.127 0.140 -0.020 -0.000 -0.013 17  ILE AAA CD1   
+143  N  N     . ILE A 18  ? 0.082 0.110 0.125 0.002  0.005  -0.001 18  ILE AAA N     
+144  C  CA    A ILE A 18  ? 0.095 0.116 0.136 -0.014 0.008  0.006  18  ILE AAA CA    
+145  C  CA    B ILE A 18  ? 0.098 0.115 0.133 -0.015 0.009  0.004  18  ILE AAA CA    
+146  C  C     . ILE A 18  ? 0.099 0.099 0.125 0.000  -0.002 0.010  18  ILE AAA C     
+147  O  O     . ILE A 18  ? 0.125 0.101 0.135 -0.009 0.010  0.005  18  ILE AAA O     
+148  C  CB    A ILE A 18  ? 0.113 0.103 0.144 -0.014 -0.003 0.003  18  ILE AAA CB    
+149  C  CB    B ILE A 18  ? 0.109 0.084 0.144 -0.019 0.000  0.002  18  ILE AAA CB    
+150  C  CG1   A ILE A 18  ? 0.108 0.123 0.123 -0.018 -0.020 0.022  18  ILE AAA CG1   
+151  C  CG1   B ILE A 18  ? 0.119 0.113 0.117 0.009  0.006  -0.014 18  ILE AAA CG1   
+152  C  CG2   A ILE A 18  ? 0.137 0.106 0.142 -0.015 -0.010 -0.006 18  ILE AAA CG2   
+153  C  CG2   B ILE A 18  ? 0.122 0.083 0.133 0.007  -0.014 -0.014 18  ILE AAA CG2   
+154  C  CD1   A ILE A 18  ? 0.133 0.152 0.135 -0.035 -0.017 -0.007 18  ILE AAA CD1   
+155  C  CD1   B ILE A 18  ? 0.132 0.107 0.134 0.023  0.023  -0.007 18  ILE AAA CD1   
+156  N  N     . PHE A 19  ? 0.108 0.098 0.124 -0.012 0.014  -0.000 19  PHE AAA N     
+157  C  CA    . PHE A 19  ? 0.106 0.104 0.113 -0.005 0.014  0.004  19  PHE AAA CA    
+158  C  C     . PHE A 19  ? 0.091 0.115 0.099 0.000  0.017  0.012  19  PHE AAA C     
+159  O  O     . PHE A 19  ? 0.109 0.104 0.108 -0.001 0.009  0.012  19  PHE AAA O     
+160  C  CB    . PHE A 19  ? 0.111 0.121 0.112 -0.016 0.006  -0.002 19  PHE AAA CB    
+161  C  CG    . PHE A 19  ? 0.105 0.129 0.131 -0.020 0.004  0.007  19  PHE AAA CG    
+162  C  CD1   . PHE A 19  ? 0.136 0.142 0.168 -0.020 0.027  0.013  19  PHE AAA CD1   
+163  C  CD2   . PHE A 19  ? 0.098 0.149 0.134 -0.015 0.000  0.006  19  PHE AAA CD2   
+164  C  CE1   . PHE A 19  ? 0.146 0.173 0.171 -0.060 0.050  0.014  19  PHE AAA CE1   
+165  C  CE2   . PHE A 19  ? 0.123 0.145 0.151 -0.005 -0.001 -0.014 19  PHE AAA CE2   
+166  C  CZ    . PHE A 19  ? 0.120 0.199 0.144 -0.035 0.028  0.001  19  PHE AAA CZ    
+167  N  N     . ALA A 20  ? 0.108 0.090 0.113 -0.009 0.004  0.012  20  ALA AAA N     
+168  C  CA    . ALA A 20  ? 0.117 0.098 0.109 -0.005 0.000  0.006  20  ALA AAA CA    
+169  C  C     . ALA A 20  ? 0.112 0.116 0.126 -0.008 0.005  0.016  20  ALA AAA C     
+170  O  O     . ALA A 20  ? 0.138 0.123 0.130 -0.001 0.011  0.022  20  ALA AAA O     
+171  C  CB    . ALA A 20  ? 0.121 0.133 0.132 -0.016 0.009  -0.006 20  ALA AAA CB    
+172  N  N     . SER A 21  ? 0.115 0.109 0.121 -0.018 0.008  0.009  21  SER AAA N     
+173  C  CA    . SER A 21  ? 0.132 0.106 0.122 -0.013 0.014  0.017  21  SER AAA CA    
+174  C  C     . SER A 21  ? 0.117 0.108 0.125 -0.002 0.016  0.014  21  SER AAA C     
+175  O  O     . SER A 21  ? 0.113 0.123 0.117 -0.006 0.011  0.017  21  SER AAA O     
+176  C  CB    . SER A 21  ? 0.129 0.115 0.144 -0.006 0.024  -0.006 21  SER AAA CB    
+177  O  OG    . SER A 21  ? 0.120 0.111 0.129 -0.009 0.008  0.002  21  SER AAA OG    
+178  N  N     . ASP A 22  ? 0.137 0.143 0.134 -0.022 0.021  0.019  22  ASP AAA N     
+179  C  CA    . ASP A 22  ? 0.143 0.161 0.135 -0.013 0.021  0.014  22  ASP AAA CA    
+180  C  C     . ASP A 22  ? 0.132 0.158 0.114 -0.005 0.029  0.017  22  ASP AAA C     
+181  O  O     . ASP A 22  ? 0.155 0.162 0.113 -0.007 0.010  0.016  22  ASP AAA O     
+182  C  CB    . ASP A 22  ? 0.194 0.182 0.130 -0.032 0.031  0.024  22  ASP AAA CB    
+183  C  CG    . ASP A 22  ? 0.232 0.220 0.203 -0.034 0.060  0.075  22  ASP AAA CG    
+184  O  OD1   . ASP A 22  ? 0.280 0.193 0.228 -0.024 0.025  0.057  22  ASP AAA OD1   
+185  O  OD2   . ASP A 22  ? 0.337 0.292 0.293 -0.105 0.148  0.082  22  ASP AAA OD2   
+186  N  N     . GLY A 23  ? 0.128 0.154 0.108 0.004  0.022  0.005  23  GLY AAA N     
+187  C  CA    . GLY A 23  ? 0.137 0.153 0.112 -0.003 0.030  -0.018 23  GLY AAA CA    
+188  C  C     . GLY A 23  ? 0.121 0.130 0.100 -0.000 0.001  0.012  23  GLY AAA C     
+189  O  O     . GLY A 23  ? 0.135 0.136 0.136 -0.006 0.018  -0.007 23  GLY AAA O     
+190  N  N     . PHE A 24  ? 0.124 0.127 0.099 -0.003 0.005  0.000  24  PHE AAA N     
+191  C  CA    . PHE A 24  ? 0.107 0.109 0.111 -0.002 0.002  0.002  24  PHE AAA CA    
+192  C  C     . PHE A 24  ? 0.132 0.112 0.105 0.005  -0.000 -0.003 24  PHE AAA C     
+193  O  O     . PHE A 24  ? 0.129 0.112 0.120 -0.005 0.002  -0.001 24  PHE AAA O     
+194  C  CB    . PHE A 24  ? 0.106 0.120 0.109 -0.007 0.003  0.010  24  PHE AAA CB    
+195  C  CG    . PHE A 24  ? 0.109 0.113 0.105 -0.003 0.001  -0.004 24  PHE AAA CG    
+196  C  CD1   . PHE A 24  ? 0.118 0.102 0.128 -0.006 -0.002 -0.007 24  PHE AAA CD1   
+197  C  CD2   . PHE A 24  ? 0.111 0.114 0.109 0.005  0.006  0.003  24  PHE AAA CD2   
+198  C  CE1   . PHE A 24  ? 0.115 0.111 0.155 0.012  0.011  0.001  24  PHE AAA CE1   
+199  C  CE2   . PHE A 24  ? 0.114 0.107 0.124 0.008  0.012  0.001  24  PHE AAA CE2   
+200  C  CZ    . PHE A 24  ? 0.099 0.109 0.154 -0.003 0.008  -0.006 24  PHE AAA CZ    
+201  N  N     . LEU A 25  ? 0.133 0.132 0.117 0.004  0.004  0.018  25  LEU AAA N     
+202  C  CA    A LEU A 25  ? 0.141 0.132 0.125 0.025  -0.004 0.014  25  LEU AAA CA    
+203  C  CA    B LEU A 25  ? 0.142 0.135 0.125 0.021  -0.006 0.014  25  LEU AAA CA    
+204  C  C     . LEU A 25  ? 0.142 0.138 0.132 0.002  0.001  0.020  25  LEU AAA C     
+205  O  O     . LEU A 25  ? 0.153 0.161 0.153 -0.001 -0.013 0.030  25  LEU AAA O     
+206  C  CB    A LEU A 25  ? 0.134 0.144 0.169 0.013  -0.018 0.039  25  LEU AAA CB    
+207  C  CB    B LEU A 25  ? 0.136 0.149 0.164 -0.000 -0.025 0.033  25  LEU AAA CB    
+208  C  CG    A LEU A 25  ? 0.160 0.133 0.173 0.032  0.001  0.031  25  LEU AAA CG    
+209  C  CG    B LEU A 25  ? 0.178 0.145 0.183 -0.037 -0.015 0.024  25  LEU AAA CG    
+210  C  CD1   A LEU A 25  ? 0.185 0.142 0.206 -0.006 -0.007 0.037  25  LEU AAA CD1   
+211  C  CD1   B LEU A 25  ? 0.163 0.164 0.165 -0.024 0.018  0.026  25  LEU AAA CD1   
+212  C  CD2   A LEU A 25  ? 0.158 0.138 0.110 0.021  -0.028 0.047  25  LEU AAA CD2   
+213  C  CD2   B LEU A 25  ? 0.259 0.183 0.177 -0.011 0.039  0.054  25  LEU AAA CD2   
+214  N  N     . GLU A 26  ? 0.148 0.147 0.121 -0.002 -0.003 0.012  26  GLU AAA N     
+215  C  CA    . GLU A 26  ? 0.184 0.180 0.102 -0.014 0.002  0.011  26  GLU AAA CA    
+216  C  C     . GLU A 26  ? 0.186 0.139 0.128 -0.003 -0.005 -0.010 26  GLU AAA C     
+217  O  O     . GLU A 26  ? 0.204 0.181 0.157 -0.030 -0.019 -0.008 26  GLU AAA O     
+218  C  CB    . GLU A 26  ? 0.206 0.195 0.160 -0.010 0.034  -0.007 26  GLU AAA CB    
+219  C  CG    . GLU A 26  ? 0.303 0.265 0.192 -0.025 0.029  -0.036 26  GLU AAA CG    
+220  C  CD    . GLU A 26  ? 0.364 0.410 0.263 -0.064 0.073  -0.079 26  GLU AAA CD    
+221  O  OE1   . GLU A 26  ? 0.314 0.454 0.290 -0.006 0.031  -0.011 26  GLU AAA OE1   
+222  O  OE2   . GLU A 26  ? 0.513 0.460 0.380 0.007  0.135  -0.206 26  GLU AAA OE2   
+223  N  N     . LEU A 27  ? 0.160 0.131 0.124 -0.000 0.001  -0.002 27  LEU AAA N     
+224  C  CA    . LEU A 27  ? 0.145 0.114 0.139 -0.005 0.008  -0.018 27  LEU AAA CA    
+225  C  C     . LEU A 27  ? 0.136 0.124 0.135 0.010  -0.017 -0.008 27  LEU AAA C     
+226  O  O     . LEU A 27  ? 0.162 0.132 0.166 -0.008 -0.011 -0.028 27  LEU AAA O     
+227  C  CB    . LEU A 27  ? 0.137 0.129 0.168 -0.005 -0.001 0.005  27  LEU AAA CB    
+228  C  CG    . LEU A 27  ? 0.138 0.134 0.201 -0.013 0.006  0.008  27  LEU AAA CG    
+229  C  CD1   . LEU A 27  ? 0.199 0.130 0.236 0.002  -0.010 0.019  27  LEU AAA CD1   
+230  C  CD2   . LEU A 27  ? 0.177 0.148 0.230 -0.014 -0.034 0.025  27  LEU AAA CD2   
+231  N  N     . THR A 28  ? 0.131 0.120 0.119 -0.000 0.002  -0.013 28  THR AAA N     
+232  C  CA    . THR A 28  ? 0.124 0.124 0.135 -0.004 -0.007 0.001  28  THR AAA CA    
+233  C  C     . THR A 28  ? 0.132 0.141 0.130 -0.001 -0.016 -0.000 28  THR AAA C     
+234  O  O     . THR A 28  ? 0.136 0.142 0.140 0.001  -0.024 0.006  28  THR AAA O     
+235  C  CB    . THR A 28  ? 0.119 0.139 0.115 -0.015 -0.016 0.015  28  THR AAA CB    
+236  O  OG1   . THR A 28  ? 0.132 0.117 0.128 0.006  -0.013 0.004  28  THR AAA OG1   
+237  C  CG2   . THR A 28  ? 0.140 0.135 0.128 -0.008 -0.004 0.019  28  THR AAA CG2   
+238  N  N     . GLU A 29  ? 0.139 0.166 0.134 0.005  -0.011 0.002  29  GLU AAA N     
+239  C  CA    . GLU A 29  ? 0.169 0.166 0.119 -0.005 -0.003 0.016  29  GLU AAA CA    
+240  C  C     . GLU A 29  ? 0.143 0.159 0.142 0.013  -0.039 -0.002 29  GLU AAA C     
+241  O  O     . GLU A 29  ? 0.235 0.200 0.160 0.050  -0.066 0.008  29  GLU AAA O     
+242  C  CB    . GLU A 29  ? 0.163 0.192 0.141 0.019  -0.034 -0.010 29  GLU AAA CB    
+243  C  CG    . GLU A 29  ? 0.225 0.180 0.152 -0.000 -0.038 -0.011 29  GLU AAA CG    
+244  C  CD    . GLU A 29  ? 0.241 0.181 0.178 0.011  -0.039 -0.003 29  GLU AAA CD    
+245  O  OE1   . GLU A 29  ? 0.222 0.253 0.171 -0.026 -0.042 0.009  29  GLU AAA OE1   
+246  O  OE2   . GLU A 29  ? 0.307 0.218 0.256 -0.005 -0.049 -0.016 29  GLU AAA OE2   
+247  N  N     . TYR A 30  ? 0.145 0.159 0.131 0.020  -0.029 0.004  30  TYR AAA N     
+248  C  CA    . TYR A 30  ? 0.136 0.146 0.163 0.010  -0.019 0.001  30  TYR AAA CA    
+249  C  C     . TYR A 30  ? 0.171 0.138 0.174 0.009  -0.015 0.016  30  TYR AAA C     
+250  O  O     . TYR A 30  ? 0.148 0.159 0.230 0.012  -0.015 0.007  30  TYR AAA O     
+251  C  CB    . TYR A 30  ? 0.173 0.128 0.145 0.021  -0.026 -0.012 30  TYR AAA CB    
+252  C  CG    . TYR A 30  ? 0.156 0.142 0.144 0.023  -0.012 -0.007 30  TYR AAA CG    
+253  C  CD1   . TYR A 30  ? 0.167 0.115 0.185 0.015  -0.020 -0.009 30  TYR AAA CD1   
+254  C  CD2   . TYR A 30  ? 0.148 0.142 0.127 0.025  -0.009 -0.015 30  TYR AAA CD2   
+255  C  CE1   . TYR A 30  ? 0.138 0.171 0.206 0.026  -0.018 0.021  30  TYR AAA CE1   
+256  C  CE2   . TYR A 30  ? 0.157 0.135 0.145 0.030  -0.020 -0.003 30  TYR AAA CE2   
+257  C  CZ    . TYR A 30  ? 0.145 0.160 0.139 0.021  -0.003 0.009  30  TYR AAA CZ    
+258  O  OH    . TYR A 30  ? 0.153 0.177 0.200 0.008  0.000  0.006  30  TYR AAA OH    
+259  N  N     . SER A 31  ? 0.165 0.135 0.206 0.010  -0.015 0.016  31  SER AAA N     
+260  C  CA    . SER A 31  ? 0.192 0.134 0.204 0.001  0.001  0.028  31  SER AAA CA    
+261  C  C     . SER A 31  ? 0.163 0.138 0.186 0.016  0.007  0.027  31  SER AAA C     
+262  O  O     . SER A 31  ? 0.188 0.145 0.186 0.015  0.008  0.031  31  SER AAA O     
+263  C  CB    . SER A 31  ? 0.214 0.158 0.165 0.012  -0.006 0.042  31  SER AAA CB    
+264  O  OG    . SER A 31  ? 0.233 0.190 0.229 0.037  0.005  0.038  31  SER AAA OG    
+265  N  N     . ARG A 32  ? 0.191 0.158 0.154 -0.004 -0.011 0.049  32  ARG AAA N     
+266  C  CA    . ARG A 32  ? 0.220 0.158 0.156 -0.001 -0.004 0.041  32  ARG AAA CA    
+267  C  C     . ARG A 32  ? 0.228 0.141 0.183 -0.002 -0.019 0.027  32  ARG AAA C     
+268  O  O     . ARG A 32  ? 0.213 0.180 0.180 -0.020 -0.013 0.012  32  ARG AAA O     
+269  C  CB    . ARG A 32  ? 0.234 0.223 0.176 -0.031 -0.030 0.061  32  ARG AAA CB    
+270  C  CG    . ARG A 32  ? 0.246 0.207 0.184 -0.027 -0.028 0.045  32  ARG AAA CG    
+271  C  CD    . ARG A 32  ? 0.217 0.184 0.205 0.021  -0.001 0.007  32  ARG AAA CD    
+272  N  NE    . ARG A 32  ? 0.259 0.211 0.179 0.022  0.013  0.036  32  ARG AAA NE    
+273  C  CZ    . ARG A 32  ? 0.256 0.153 0.195 0.005  0.028  0.032  32  ARG AAA CZ    
+274  N  NH1   . ARG A 32  ? 0.276 0.184 0.210 0.039  0.052  0.074  32  ARG AAA NH1   
+275  N  NH2   . ARG A 32  ? 0.327 0.235 0.230 0.048  0.009  0.093  32  ARG AAA NH2   
+276  N  N     . GLU A 33  ? 0.323 0.128 0.243 0.044  -0.022 0.045  33  GLU AAA N     
+277  C  CA    . GLU A 33  ? 0.411 0.214 0.282 0.107  -0.068 -0.072 33  GLU AAA CA    
+278  C  C     . GLU A 33  ? 0.419 0.267 0.273 0.150  -0.066 0.003  33  GLU AAA C     
+279  O  O     . GLU A 33  ? 0.784 0.495 0.248 0.176  0.082  -0.030 33  GLU AAA O     
+280  C  CB    . GLU A 33  ? 0.589 0.224 0.443 0.170  -0.084 -0.025 33  GLU AAA CB    
+281  C  CG    . GLU A 33  ? 0.727 0.611 0.551 0.087  0.016  0.027  33  GLU AAA CG    
+282  C  CD    . GLU A 33  ? 0.901 0.531 0.711 0.226  0.074  -0.109 33  GLU AAA CD    
+283  O  OE1   . GLU A 33  ? 1.201 1.107 0.510 0.118  0.111  0.615  33  GLU AAA OE1   
+284  O  OE2   . GLU A 33  ? 0.539 0.207 0.266 0.021  -0.030 0.051  33  GLU AAA OE2   
+285  N  N     . GLU A 34  ? 0.217 0.310 0.254 0.090  -0.047 -0.008 34  GLU AAA N     
+286  C  CA    . GLU A 34  ? 0.165 0.349 0.236 0.076  -0.040 -0.051 34  GLU AAA CA    
+287  C  C     . GLU A 34  ? 0.169 0.423 0.179 -0.008 -0.021 -0.014 34  GLU AAA C     
+288  O  O     . GLU A 34  ? 0.165 0.710 0.217 -0.063 0.008  0.021  34  GLU AAA O     
+289  C  CB    . GLU A 34  ? 0.222 0.183 0.293 0.037  -0.052 0.032  34  GLU AAA CB    
+290  C  CG    . GLU A 34  ? 0.237 0.301 0.280 0.060  0.007  0.051  34  GLU AAA CG    
+291  C  CD    . GLU A 34  ? 0.230 0.260 0.208 0.030  0.022  0.026  34  GLU AAA CD    
+292  O  OE1   . GLU A 34  ? 0.169 0.285 0.192 0.015  -0.008 -0.021 34  GLU AAA OE1   
+293  O  OE2   . GLU A 34  ? 0.190 0.298 0.343 0.068  0.018  -0.018 34  GLU AAA OE2   
+294  N  N     . ILE A 35  ? 0.153 0.192 0.211 -0.017 -0.035 -0.009 35  ILE AAA N     
+295  C  CA    . ILE A 35  ? 0.173 0.194 0.161 -0.020 0.012  0.028  35  ILE AAA CA    
+296  C  C     . ILE A 35  ? 0.130 0.136 0.151 -0.006 -0.002 0.020  35  ILE AAA C     
+297  O  O     . ILE A 35  ? 0.123 0.119 0.167 0.000  0.022  0.014  35  ILE AAA O     
+298  C  CB    . ILE A 35  ? 0.178 0.119 0.174 0.005  0.001  0.014  35  ILE AAA CB    
+299  C  CG1   . ILE A 35  ? 0.152 0.165 0.174 0.006  -0.001 0.020  35  ILE AAA CG1   
+300  C  CG2   . ILE A 35  ? 0.169 0.155 0.153 -0.020 -0.012 0.002  35  ILE AAA CG2   
+301  C  CD1   . ILE A 35  ? 0.170 0.171 0.217 0.021  -0.005 0.036  35  ILE AAA CD1   
+302  N  N     . LEU A 36  ? 0.145 0.125 0.162 -0.017 0.018  0.010  36  LEU AAA N     
+303  C  CA    . LEU A 36  ? 0.135 0.124 0.142 0.010  0.009  0.023  36  LEU AAA CA    
+304  C  C     . LEU A 36  ? 0.110 0.106 0.134 -0.012 -0.009 0.006  36  LEU AAA C     
+305  O  O     . LEU A 36  ? 0.126 0.121 0.144 0.005  -0.007 0.017  36  LEU AAA O     
+306  C  CB    . LEU A 36  ? 0.152 0.140 0.148 -0.026 0.015  0.022  36  LEU AAA CB    
+307  C  CG    . LEU A 36  ? 0.149 0.196 0.152 -0.049 0.014  -0.001 36  LEU AAA CG    
+308  C  CD1   . LEU A 36  ? 0.206 0.213 0.193 -0.081 0.040  0.005  36  LEU AAA CD1   
+309  C  CD2   . LEU A 36  ? 0.132 0.253 0.225 -0.043 0.034  0.020  36  LEU AAA CD2   
+310  N  N     . GLY A 37  ? 0.103 0.114 0.134 0.004  -0.002 0.020  37  GLY AAA N     
+311  C  CA    . GLY A 37  ? 0.100 0.146 0.136 0.013  -0.004 0.020  37  GLY AAA CA    
+312  C  C     . GLY A 37  ? 0.095 0.171 0.145 0.010  0.001  0.023  37  GLY AAA C     
+313  O  O     . GLY A 37  ? 0.126 0.250 0.144 -0.017 0.007  0.015  37  GLY AAA O     
+314  N  N     . ARG A 38  ? 0.109 0.129 0.173 0.003  0.006  0.038  38  ARG AAA N     
+315  C  CA    A ARG A 38  ? 0.121 0.130 0.219 -0.006 0.006  0.047  38  ARG AAA CA    
+316  C  CA    B ARG A 38  ? 0.097 0.113 0.119 -0.001 0.013  -0.006 38  ARG AAA CA    
+317  C  C     . ARG A 38  ? 0.099 0.105 0.134 -0.006 0.006  0.009  38  ARG AAA C     
+318  O  O     . ARG A 38  ? 0.090 0.122 0.125 -0.008 0.001  0.010  38  ARG AAA O     
+319  C  CB    A ARG A 38  ? 0.168 0.119 0.190 -0.007 0.001  0.022  38  ARG AAA CB    
+320  C  CB    B ARG A 38  ? 0.078 0.096 0.089 0.007  0.013  0.006  38  ARG AAA CB    
+321  C  CG    A ARG A 38  ? 0.139 0.116 0.183 -0.022 -0.006 -0.003 38  ARG AAA CG    
+322  C  CG    B ARG A 38  ? 0.092 0.078 0.107 0.002  0.003  0.011  38  ARG AAA CG    
+323  C  CD    A ARG A 38  ? 0.149 0.141 0.141 -0.008 0.022  0.022  38  ARG AAA CD    
+324  C  CD    B ARG A 38  ? 0.136 0.130 0.119 -0.003 -0.020 0.003  38  ARG AAA CD    
+325  N  NE    A ARG A 38  ? 0.145 0.105 0.170 -0.005 0.044  0.008  38  ARG AAA NE    
+326  N  NE    B ARG A 38  ? 0.174 0.144 0.168 0.029  -0.043 0.001  38  ARG AAA NE    
+327  C  CZ    A ARG A 38  ? 0.183 0.121 0.194 0.030  0.004  -0.014 38  ARG AAA CZ    
+328  C  CZ    B ARG A 38  ? 0.172 0.141 0.148 0.027  0.002  -0.019 38  ARG AAA CZ    
+329  N  NH1   A ARG A 38  ? 0.145 0.137 0.199 0.018  -0.015 0.007  38  ARG AAA NH1   
+330  N  NH1   B ARG A 38  ? 0.180 0.149 0.191 0.061  -0.032 -0.030 38  ARG AAA NH1   
+331  N  NH2   A ARG A 38  ? 0.208 0.126 0.212 -0.025 -0.087 0.012  38  ARG AAA NH2   
+332  N  NH2   B ARG A 38  ? 0.238 0.150 0.199 0.044  -0.048 -0.004 38  ARG AAA NH2   
+333  N  N     . ASN A 39  ? 0.096 0.105 0.178 0.003  0.023  0.031  39  ASN AAA N     
+334  C  CA    . ASN A 39  ? 0.098 0.099 0.147 -0.011 0.017  0.017  39  ASN AAA CA    
+335  C  C     . ASN A 39  ? 0.106 0.112 0.135 -0.010 0.008  0.008  39  ASN AAA C     
+336  O  O     . ASN A 39  ? 0.123 0.120 0.135 -0.006 -0.000 0.017  39  ASN AAA O     
+337  C  CB    . ASN A 39  ? 0.106 0.097 0.118 -0.013 0.019  -0.006 39  ASN AAA CB    
+338  C  CG    . ASN A 39  ? 0.101 0.101 0.121 -0.021 0.010  -0.003 39  ASN AAA CG    
+339  O  OD1   . ASN A 39  ? 0.114 0.102 0.127 -0.014 0.013  -0.008 39  ASN AAA OD1   
+340  N  ND2   . ASN A 39  ? 0.123 0.102 0.130 -0.018 0.006  -0.006 39  ASN AAA ND2   
+341  N  N     . GLY A 40  ? 0.100 0.102 0.143 -0.008 0.022  0.008  40  GLY AAA N     
+342  C  CA    . GLY A 40  ? 0.107 0.111 0.150 0.001  0.027  -0.005 40  GLY AAA CA    
+343  C  C     . GLY A 40  ? 0.129 0.114 0.131 -0.002 0.025  0.011  40  GLY AAA C     
+344  O  O     . GLY A 40  ? 0.151 0.115 0.158 -0.000 0.037  -0.007 40  GLY AAA O     
+345  N  N     . ARG A 41  ? 0.113 0.110 0.114 -0.005 0.009  0.009  41  ARG AAA N     
+346  C  CA    . ARG A 41  ? 0.137 0.077 0.140 -0.018 0.018  0.002  41  ARG AAA CA    
+347  C  C     . ARG A 41  ? 0.140 0.100 0.131 -0.024 0.016  -0.017 41  ARG AAA C     
+348  O  O     . ARG A 41  ? 0.143 0.114 0.152 -0.032 0.021  -0.016 41  ARG AAA O     
+349  C  CB    . ARG A 41  ? 0.116 0.103 0.126 -0.022 0.006  -0.002 41  ARG AAA CB    
+350  C  CG    . ARG A 41  ? 0.126 0.117 0.112 -0.014 0.001  -0.010 41  ARG AAA CG    
+351  C  CD    . ARG A 41  ? 0.125 0.147 0.111 -0.013 -0.003 -0.003 41  ARG AAA CD    
+352  N  NE    . ARG A 41  ? 0.141 0.147 0.111 -0.032 0.006  0.001  41  ARG AAA NE    
+353  C  CZ    . ARG A 41  ? 0.120 0.158 0.113 -0.033 0.014  -0.004 41  ARG AAA CZ    
+354  N  NH1   . ARG A 41  ? 0.128 0.143 0.121 -0.032 0.016  -0.016 41  ARG AAA NH1   
+355  N  NH2   . ARG A 41  ? 0.192 0.170 0.117 -0.057 -0.004 0.014  41  ARG AAA NH2   
+356  N  N     . PHE A 42  ? 0.127 0.111 0.118 -0.006 0.013  -0.004 42  PHE AAA N     
+357  C  CA    . PHE A 42  ? 0.113 0.136 0.143 0.000  0.005  -0.013 42  PHE AAA CA    
+358  C  C     . PHE A 42  ? 0.106 0.134 0.132 -0.007 -0.012 -0.006 42  PHE AAA C     
+359  O  O     . PHE A 42  ? 0.125 0.170 0.165 0.004  -0.026 -0.019 42  PHE AAA O     
+360  C  CB    . PHE A 42  ? 0.138 0.119 0.166 0.030  0.017  -0.001 42  PHE AAA CB    
+361  C  CG    . PHE A 42  ? 0.126 0.123 0.127 0.021  0.000  -0.013 42  PHE AAA CG    
+362  C  CD1   . PHE A 42  ? 0.148 0.131 0.136 -0.006 -0.020 -0.002 42  PHE AAA CD1   
+363  C  CD2   . PHE A 42  ? 0.129 0.166 0.127 -0.003 -0.017 0.003  42  PHE AAA CD2   
+364  C  CE1   . PHE A 42  ? 0.125 0.124 0.154 -0.007 -0.019 -0.011 42  PHE AAA CE1   
+365  C  CE2   . PHE A 42  ? 0.166 0.164 0.117 -0.010 -0.000 -0.004 42  PHE AAA CE2   
+366  C  CZ    . PHE A 42  ? 0.135 0.132 0.148 0.017  0.023  -0.003 42  PHE AAA CZ    
+367  N  N     . LEU A 43  ? 0.117 0.117 0.114 0.002  -0.005 -0.013 43  LEU AAA N     
+368  C  CA    . LEU A 43  ? 0.121 0.120 0.113 -0.008 0.001  -0.008 43  LEU AAA CA    
+369  C  C     . LEU A 43  ? 0.098 0.115 0.118 -0.003 -0.011 -0.012 43  LEU AAA C     
+370  O  O     . LEU A 43  ? 0.121 0.128 0.134 -0.008 0.005  -0.018 43  LEU AAA O     
+371  C  CB    . LEU A 43  ? 0.111 0.114 0.127 -0.016 0.011  -0.017 43  LEU AAA CB    
+372  C  CG    . LEU A 43  ? 0.123 0.104 0.155 -0.004 -0.000 -0.003 43  LEU AAA CG    
+373  C  CD1   . LEU A 43  ? 0.123 0.126 0.193 -0.016 0.003  0.029  43  LEU AAA CD1   
+374  C  CD2   . LEU A 43  ? 0.148 0.120 0.151 -0.007 0.015  0.005  43  LEU AAA CD2   
+375  N  N     . GLN A 44  ? 0.116 0.118 0.126 -0.019 0.003  -0.013 44  GLN AAA N     
+376  C  CA    . GLN A 44  ? 0.103 0.109 0.138 -0.018 -0.010 -0.013 44  GLN AAA CA    
+377  C  C     . GLN A 44  ? 0.113 0.118 0.148 -0.024 -0.012 -0.012 44  GLN AAA C     
+378  O  O     . GLN A 44  ? 0.129 0.129 0.168 -0.022 -0.008 -0.001 44  GLN AAA O     
+379  C  CB    . GLN A 44  ? 0.105 0.104 0.143 -0.027 -0.005 -0.015 44  GLN AAA CB    
+380  C  CG    . GLN A 44  ? 0.104 0.108 0.127 -0.023 0.005  -0.003 44  GLN AAA CG    
+381  C  CD    . GLN A 44  ? 0.108 0.093 0.142 -0.017 0.008  -0.002 44  GLN AAA CD    
+382  O  OE1   . GLN A 44  ? 0.110 0.119 0.136 -0.020 0.009  -0.012 44  GLN AAA OE1   
+383  N  NE2   . GLN A 44  ? 0.114 0.105 0.141 -0.006 -0.010 -0.002 44  GLN AAA NE2   
+384  N  N     . GLY A 45  ? 0.102 0.111 0.159 -0.019 -0.003 -0.014 45  GLY AAA N     
+385  C  CA    . GLY A 45  ? 0.117 0.127 0.165 -0.016 -0.011 -0.017 45  GLY AAA CA    
+386  C  C     . GLY A 45  ? 0.119 0.118 0.160 -0.015 -0.009 -0.029 45  GLY AAA C     
+387  O  O     . GLY A 45  ? 0.113 0.130 0.162 -0.022 -0.008 -0.026 45  GLY AAA O     
+388  N  N     . PRO A 46  ? 0.111 0.120 0.153 -0.018 -0.013 -0.009 46  PRO AAA N     
+389  C  CA    . PRO A 46  ? 0.104 0.132 0.125 -0.015 -0.002 -0.018 46  PRO AAA CA    
+390  C  C     . PRO A 46  ? 0.097 0.143 0.139 -0.025 -0.010 -0.027 46  PRO AAA C     
+391  O  O     . PRO A 46  ? 0.131 0.146 0.161 -0.017 0.015  -0.011 46  PRO AAA O     
+392  C  CB    . PRO A 46  ? 0.108 0.148 0.177 -0.019 -0.012 -0.028 46  PRO AAA CB    
+393  C  CG    . PRO A 46  ? 0.113 0.168 0.185 -0.026 -0.016 -0.012 46  PRO AAA CG    
+394  C  CD    . PRO A 46  ? 0.118 0.149 0.169 -0.037 -0.023 -0.005 46  PRO AAA CD    
+395  N  N     . GLU A 47  ? 0.119 0.134 0.147 -0.032 0.004  -0.025 47  GLU AAA N     
+396  C  CA    A GLU A 47  ? 0.120 0.129 0.201 -0.027 0.015  -0.026 47  GLU AAA CA    
+397  C  CA    B GLU A 47  ? 0.129 0.127 0.215 -0.024 0.007  -0.029 47  GLU AAA CA    
+398  C  C     . GLU A 47  ? 0.126 0.118 0.208 -0.024 0.006  -0.003 47  GLU AAA C     
+399  O  O     . GLU A 47  ? 0.180 0.134 0.223 0.006  -0.009 -0.029 47  GLU AAA O     
+400  C  CB    A GLU A 47  ? 0.084 0.201 0.216 -0.028 0.027  -0.050 47  GLU AAA CB    
+401  C  CB    B GLU A 47  ? 0.159 0.189 0.225 -0.037 0.036  -0.040 47  GLU AAA CB    
+402  C  CG    A GLU A 47  ? 0.125 0.151 0.187 -0.004 0.002  -0.046 47  GLU AAA CG    
+403  C  CG    B GLU A 47  ? 0.211 0.169 0.216 -0.037 0.011  -0.040 47  GLU AAA CG    
+404  C  CD    A GLU A 47  ? 0.091 0.149 0.152 0.010  0.005  -0.042 47  GLU AAA CD    
+405  C  CD    B GLU A 47  ? 0.179 0.166 0.177 -0.013 0.003  0.006  47  GLU AAA CD    
+406  O  OE1   A GLU A 47  ? 0.090 0.246 0.192 -0.049 0.005  -0.079 47  GLU AAA OE1   
+407  O  OE1   B GLU A 47  ? 0.165 0.315 0.451 -0.017 -0.013 0.021  47  GLU AAA OE1   
+408  O  OE2   A GLU A 47  ? 0.126 0.147 0.164 -0.034 -0.006 -0.051 47  GLU AAA OE2   
+409  O  OE2   B GLU A 47  ? 0.228 0.246 0.247 0.019  -0.035 -0.100 47  GLU AAA OE2   
+410  N  N     . THR A 48  ? 0.120 0.121 0.180 -0.022 -0.004 -0.006 48  THR AAA N     
+411  C  CA    . THR A 48  ? 0.096 0.139 0.171 -0.000 0.009  -0.006 48  THR AAA CA    
+412  C  C     . THR A 48  ? 0.105 0.125 0.187 -0.007 0.022  -0.019 48  THR AAA C     
+413  O  O     . THR A 48  ? 0.137 0.150 0.208 -0.001 0.053  0.024  48  THR AAA O     
+414  C  CB    . THR A 48  ? 0.100 0.144 0.139 -0.014 0.014  -0.009 48  THR AAA CB    
+415  O  OG1   . THR A 48  ? 0.114 0.120 0.151 -0.015 -0.004 -0.003 48  THR AAA OG1   
+416  C  CG2   . THR A 48  ? 0.141 0.138 0.167 -0.044 -0.013 0.010  48  THR AAA CG2   
+417  N  N     . ASP A 49  ? 0.113 0.137 0.160 -0.012 0.019  0.004  49  ASP AAA N     
+418  C  CA    . ASP A 49  ? 0.124 0.149 0.161 -0.017 0.012  -0.011 49  ASP AAA CA    
+419  C  C     . ASP A 49  ? 0.122 0.139 0.142 -0.024 0.009  0.000  49  ASP AAA C     
+420  O  O     . ASP A 49  ? 0.123 0.127 0.164 -0.033 0.003  -0.003 49  ASP AAA O     
+421  C  CB    . ASP A 49  ? 0.140 0.136 0.165 -0.016 0.009  -0.001 49  ASP AAA CB    
+422  C  CG    . ASP A 49  ? 0.191 0.140 0.191 0.002  0.012  0.003  49  ASP AAA CG    
+423  O  OD1   . ASP A 49  ? 0.238 0.150 0.187 -0.012 0.032  0.001  49  ASP AAA OD1   
+424  O  OD2   . ASP A 49  ? 0.246 0.162 0.251 0.004  0.055  0.016  49  ASP AAA OD2   
+425  N  N     . GLN A 50  ? 0.116 0.149 0.190 -0.036 0.021  -0.030 50  GLN AAA N     
+426  C  CA    . GLN A 50  ? 0.157 0.159 0.211 -0.027 0.027  -0.032 50  GLN AAA CA    
+427  C  C     . GLN A 50  ? 0.164 0.158 0.160 -0.038 0.046  -0.011 50  GLN AAA C     
+428  O  O     . GLN A 50  ? 0.179 0.180 0.168 -0.056 0.038  -0.024 50  GLN AAA O     
+429  C  CB    . GLN A 50  ? 0.143 0.220 0.218 -0.041 0.027  -0.083 50  GLN AAA CB    
+430  C  CG    . GLN A 50  ? 0.190 0.259 0.274 0.005  0.006  -0.083 50  GLN AAA CG    
+431  C  CD    . GLN A 50  ? 0.307 0.302 0.343 -0.033 -0.040 -0.013 50  GLN AAA CD    
+432  O  OE1   . GLN A 50  ? 0.346 0.238 0.363 -0.038 0.044  -0.051 50  GLN AAA OE1   
+433  N  NE2   . GLN A 50  ? 0.351 0.396 0.380 -0.176 0.025  -0.003 50  GLN AAA NE2   
+434  N  N     . ALA A 51  ? 0.177 0.148 0.172 -0.042 0.029  -0.002 51  ALA AAA N     
+435  C  CA    . ALA A 51  ? 0.212 0.151 0.165 -0.056 0.043  0.021  51  ALA AAA CA    
+436  C  C     . ALA A 51  ? 0.166 0.132 0.165 -0.020 0.031  0.003  51  ALA AAA C     
+437  O  O     . ALA A 51  ? 0.198 0.174 0.156 -0.031 0.020  0.035  51  ALA AAA O     
+438  C  CB    . ALA A 51  ? 0.244 0.169 0.200 -0.071 0.015  0.051  51  ALA AAA CB    
+439  N  N     . THR A 52  ? 0.152 0.121 0.163 -0.031 0.025  -0.005 52  THR AAA N     
+440  C  CA    . THR A 52  ? 0.125 0.152 0.140 -0.022 0.010  0.016  52  THR AAA CA    
+441  C  C     . THR A 52  ? 0.147 0.148 0.145 -0.029 0.001  0.005  52  THR AAA C     
+442  O  O     . THR A 52  ? 0.155 0.168 0.144 -0.026 -0.002 0.001  52  THR AAA O     
+443  C  CB    . THR A 52  ? 0.137 0.164 0.146 -0.025 0.014  0.007  52  THR AAA CB    
+444  O  OG1   . THR A 52  ? 0.152 0.156 0.187 -0.015 0.016  -0.011 52  THR AAA OG1   
+445  C  CG2   . THR A 52  ? 0.143 0.201 0.120 -0.035 0.015  0.011  52  THR AAA CG2   
+446  N  N     . VAL A 53  ? 0.143 0.137 0.139 -0.020 0.006  0.002  53  VAL AAA N     
+447  C  CA    . VAL A 53  ? 0.159 0.116 0.153 -0.026 0.002  0.000  53  VAL AAA CA    
+448  C  C     . VAL A 53  ? 0.164 0.133 0.163 -0.031 0.005  0.008  53  VAL AAA C     
+449  O  O     . VAL A 53  ? 0.144 0.145 0.166 -0.019 -0.006 0.002  53  VAL AAA O     
+450  C  CB    . VAL A 53  ? 0.201 0.108 0.183 -0.036 -0.025 0.015  53  VAL AAA CB    
+451  C  CG1   . VAL A 53  ? 0.226 0.112 0.218 -0.024 -0.040 -0.000 53  VAL AAA CG1   
+452  C  CG2   . VAL A 53  ? 0.251 0.114 0.181 -0.043 -0.050 0.026  53  VAL AAA CG2   
+453  N  N     . GLN A 54  ? 0.164 0.151 0.141 -0.022 0.015  -0.006 54  GLN AAA N     
+454  C  CA    . GLN A 54  ? 0.191 0.163 0.142 -0.028 0.011  -0.005 54  GLN AAA CA    
+455  C  C     . GLN A 54  ? 0.195 0.152 0.135 -0.030 0.005  0.020  54  GLN AAA C     
+456  O  O     . GLN A 54  ? 0.194 0.145 0.144 -0.035 -0.001 -0.008 54  GLN AAA O     
+457  C  CB    . GLN A 54  ? 0.234 0.195 0.163 -0.032 0.016  0.024  54  GLN AAA CB    
+458  C  CG    . GLN A 54  ? 0.343 0.312 0.186 -0.055 0.029  0.012  54  GLN AAA CG    
+459  C  CD    . GLN A 54  ? 0.269 0.381 0.189 0.020  -0.008 -0.057 54  GLN AAA CD    
+460  O  OE1   . GLN A 54  ? 0.256 0.465 0.305 0.001  -0.001 -0.056 54  GLN AAA OE1   
+461  N  NE2   . GLN A 54  ? 0.330 0.379 0.214 -0.060 0.060  -0.075 54  GLN AAA NE2   
+462  N  N     . LYS A 55  ? 0.202 0.126 0.129 -0.028 -0.005 0.002  55  LYS AAA N     
+463  C  CA    . LYS A 55  ? 0.208 0.116 0.157 -0.014 -0.003 0.019  55  LYS AAA CA    
+464  C  C     . LYS A 55  ? 0.165 0.122 0.119 -0.020 -0.002 0.014  55  LYS AAA C     
+465  O  O     . LYS A 55  ? 0.181 0.114 0.140 -0.002 -0.033 0.014  55  LYS AAA O     
+466  C  CB    . LYS A 55  ? 0.231 0.128 0.159 -0.014 -0.025 0.009  55  LYS AAA CB    
+467  C  CG    . LYS A 55  ? 0.273 0.149 0.243 -0.020 -0.036 0.035  55  LYS AAA CG    
+468  C  CD    . LYS A 55  ? 0.348 0.156 0.321 0.006  -0.056 -0.029 55  LYS AAA CD    
+469  C  CE    . LYS A 55  ? 0.480 0.191 0.538 -0.006 -0.042 0.003  55  LYS AAA CE    
+470  N  NZ    . LYS A 55  ? 0.545 0.244 0.502 0.076  0.028  0.071  55  LYS AAA NZ    
+471  N  N     . ILE A 56  ? 0.179 0.101 0.109 -0.014 -0.014 0.001  56  ILE AAA N     
+472  C  CA    . ILE A 56  ? 0.145 0.102 0.127 -0.010 -0.003 -0.002 56  ILE AAA CA    
+473  C  C     . ILE A 56  ? 0.147 0.116 0.114 -0.016 -0.002 0.013  56  ILE AAA C     
+474  O  O     . ILE A 56  ? 0.155 0.118 0.124 -0.007 -0.016 -0.004 56  ILE AAA O     
+475  C  CB    . ILE A 56  ? 0.138 0.111 0.111 -0.003 -0.013 0.006  56  ILE AAA CB    
+476  C  CG1   . ILE A 56  ? 0.138 0.103 0.128 -0.005 -0.003 -0.000 56  ILE AAA CG1   
+477  C  CG2   . ILE A 56  ? 0.158 0.107 0.135 -0.010 -0.021 -0.001 56  ILE AAA CG2   
+478  C  CD1   . ILE A 56  ? 0.128 0.130 0.123 -0.004 0.009  -0.009 56  ILE AAA CD1   
+479  N  N     . GLN A 57  ? 0.153 0.116 0.123 -0.014 -0.005 -0.010 57  GLN AAA N     
+480  C  CA    . GLN A 57  ? 0.172 0.127 0.113 -0.002 0.006  -0.009 57  GLN AAA CA    
+481  C  C     . GLN A 57  ? 0.177 0.123 0.104 -0.001 0.012  -0.014 57  GLN AAA C     
+482  O  O     . GLN A 57  ? 0.190 0.137 0.135 -0.022 0.005  -0.025 57  GLN AAA O     
+483  C  CB    . GLN A 57  ? 0.178 0.170 0.148 0.003  0.008  -0.009 57  GLN AAA CB    
+484  C  CG    . GLN A 57  ? 0.201 0.215 0.180 0.022  0.012  -0.034 57  GLN AAA CG    
+485  C  CD    . GLN A 57  ? 0.242 0.245 0.236 0.038  0.040  -0.047 57  GLN AAA CD    
+486  O  OE1   . GLN A 57  ? 0.333 0.436 0.258 -0.023 0.035  0.008  57  GLN AAA OE1   
+487  N  NE2   . GLN A 57  ? 0.263 0.394 0.225 -0.002 0.066  0.039  57  GLN AAA NE2   
+488  N  N     . ASP A 58  ? 0.171 0.126 0.116 -0.010 0.013  -0.007 58  ASP AAA N     
+489  C  CA    . ASP A 58  ? 0.216 0.138 0.098 -0.013 0.026  0.003  58  ASP AAA CA    
+490  C  C     . ASP A 58  ? 0.198 0.120 0.140 -0.012 -0.007 0.009  58  ASP AAA C     
+491  O  O     . ASP A 58  ? 0.209 0.142 0.127 -0.008 -0.014 -0.009 58  ASP AAA O     
+492  C  CB    . ASP A 58  ? 0.278 0.155 0.124 -0.021 -0.007 0.026  58  ASP AAA CB    
+493  C  CG    . ASP A 58  ? 0.317 0.240 0.224 -0.047 -0.011 0.038  58  ASP AAA CG    
+494  O  OD1   . ASP A 58  ? 0.240 0.308 0.169 -0.046 0.009  0.022  58  ASP AAA OD1   
+495  O  OD2   . ASP A 58  ? 0.418 0.248 0.290 -0.108 -0.014 0.077  58  ASP AAA OD2   
+496  N  N     . ALA A 59  ? 0.173 0.128 0.127 0.005  -0.021 -0.013 59  ALA AAA N     
+497  C  CA    . ALA A 59  ? 0.165 0.127 0.114 0.006  -0.031 -0.005 59  ALA AAA CA    
+498  C  C     . ALA A 59  ? 0.154 0.129 0.111 -0.003 -0.004 -0.015 59  ALA AAA C     
+499  O  O     . ALA A 59  ? 0.176 0.134 0.137 0.000  -0.027 -0.027 59  ALA AAA O     
+500  C  CB    . ALA A 59  ? 0.169 0.124 0.118 0.008  -0.019 -0.016 59  ALA AAA CB    
+501  N  N     . ILE A 60  ? 0.162 0.114 0.124 -0.007 -0.006 -0.012 60  ILE AAA N     
+502  C  CA    A ILE A 60  ? 0.158 0.120 0.120 -0.016 -0.013 -0.007 60  ILE AAA CA    
+503  C  CA    B ILE A 60  ? 0.166 0.118 0.122 -0.013 -0.010 -0.007 60  ILE AAA CA    
+504  C  C     . ILE A 60  ? 0.152 0.119 0.125 -0.001 -0.002 -0.019 60  ILE AAA C     
+505  O  O     . ILE A 60  ? 0.157 0.116 0.154 -0.010 -0.016 -0.006 60  ILE AAA O     
+506  C  CB    A ILE A 60  ? 0.166 0.131 0.143 -0.023 -0.030 0.011  60  ILE AAA CB    
+507  C  CB    B ILE A 60  ? 0.184 0.111 0.133 -0.017 -0.023 0.010  60  ILE AAA CB    
+508  C  CG1   A ILE A 60  ? 0.120 0.140 0.167 -0.013 -0.001 0.016  60  ILE AAA CG1   
+509  C  CG1   B ILE A 60  ? 0.193 0.124 0.126 -0.029 -0.006 0.021  60  ILE AAA CG1   
+510  C  CG2   A ILE A 60  ? 0.107 0.140 0.166 -0.006 -0.007 0.007  60  ILE AAA CG2   
+511  C  CG2   B ILE A 60  ? 0.169 0.112 0.161 -0.005 0.003  -0.026 60  ILE AAA CG2   
+512  C  CD1   A ILE A 60  ? 0.175 0.119 0.146 -0.035 -0.032 0.013  60  ILE AAA CD1   
+513  C  CD1   B ILE A 60  ? 0.166 0.201 0.125 -0.019 -0.042 0.009  60  ILE AAA CD1   
+514  N  N     . ARG A 61  ? 0.162 0.137 0.122 -0.009 -0.002 -0.024 61  ARG AAA N     
+515  C  CA    . ARG A 61  ? 0.187 0.137 0.123 -0.011 -0.004 -0.038 61  ARG AAA CA    
+516  C  C     . ARG A 61  ? 0.183 0.125 0.112 -0.023 0.006  -0.003 61  ARG AAA C     
+517  O  O     . ARG A 61  ? 0.194 0.134 0.141 -0.018 -0.006 -0.029 61  ARG AAA O     
+518  C  CB    . ARG A 61  ? 0.192 0.221 0.148 -0.040 0.011  -0.059 61  ARG AAA CB    
+519  C  CG    . ARG A 61  ? 0.184 0.306 0.147 -0.056 0.016  -0.048 61  ARG AAA CG    
+520  C  CD    . ARG A 61  ? 0.230 0.247 0.144 -0.017 0.028  -0.032 61  ARG AAA CD    
+521  N  NE    . ARG A 61  ? 0.255 0.270 0.213 -0.026 0.030  0.002  61  ARG AAA NE    
+522  C  CZ    . ARG A 61  ? 0.220 0.270 0.299 -0.037 0.045  -0.039 61  ARG AAA CZ    
+523  N  NH1   . ARG A 61  ? 0.245 0.378 0.501 -0.099 0.096  -0.203 61  ARG AAA NH1   
+524  N  NH2   . ARG A 61  ? 0.248 0.297 0.276 -0.017 0.010  -0.019 61  ARG AAA NH2   
+525  N  N     . ASP A 62  ? 0.189 0.120 0.128 -0.015 -0.000 -0.012 62  ASP AAA N     
+526  C  CA    . ASP A 62  ? 0.180 0.133 0.116 -0.015 -0.006 -0.016 62  ASP AAA CA    
+527  C  C     . ASP A 62  ? 0.183 0.140 0.114 -0.010 0.004  -0.014 62  ASP AAA C     
+528  O  O     . ASP A 62  ? 0.198 0.141 0.155 -0.015 -0.017 0.001  62  ASP AAA O     
+529  C  CB    . ASP A 62  ? 0.228 0.140 0.160 -0.007 -0.005 -0.001 62  ASP AAA CB    
+530  C  CG    . ASP A 62  ? 0.255 0.164 0.154 -0.020 0.004  -0.008 62  ASP AAA CG    
+531  O  OD1   . ASP A 62  ? 0.248 0.207 0.172 -0.035 0.034  -0.009 62  ASP AAA OD1   
+532  O  OD2   . ASP A 62  ? 0.297 0.169 0.230 -0.039 0.008  0.030  62  ASP AAA OD2   
+533  N  N     . GLN A 63  ? 0.167 0.122 0.127 -0.013 -0.001 -0.004 63  GLN AAA N     
+534  C  CA    . GLN A 63  ? 0.151 0.131 0.137 -0.022 0.000  -0.001 63  GLN AAA CA    
+535  C  C     . GLN A 63  ? 0.163 0.146 0.126 -0.008 -0.018 -0.022 63  GLN AAA C     
+536  O  O     . GLN A 63  ? 0.164 0.175 0.162 -0.007 -0.012 -0.011 63  GLN AAA O     
+537  C  CB    . GLN A 63  ? 0.162 0.128 0.114 0.000  -0.015 -0.011 63  GLN AAA CB    
+538  C  CG    . GLN A 63  ? 0.161 0.120 0.147 -0.006 0.010  -0.006 63  GLN AAA CG    
+539  C  CD    . GLN A 63  ? 0.139 0.136 0.125 -0.011 -0.004 0.001  63  GLN AAA CD    
+540  O  OE1   . GLN A 63  ? 0.155 0.134 0.129 -0.018 -0.007 -0.010 63  GLN AAA OE1   
+541  N  NE2   . GLN A 63  ? 0.156 0.160 0.169 -0.015 0.017  -0.042 63  GLN AAA NE2   
+542  N  N     . ARG A 64  ? 0.182 0.136 0.127 0.002  -0.011 -0.017 64  ARG AAA N     
+543  C  CA    . ARG A 64  ? 0.156 0.150 0.145 -0.005 -0.026 -0.018 64  ARG AAA CA    
+544  C  C     . ARG A 64  ? 0.168 0.133 0.159 0.008  -0.027 -0.006 64  ARG AAA C     
+545  O  O     . ARG A 64  ? 0.182 0.199 0.164 0.008  -0.045 -0.026 64  ARG AAA O     
+546  C  CB    . ARG A 64  ? 0.268 0.178 0.165 0.036  0.005  0.006  64  ARG AAA CB    
+547  C  CG    . ARG A 64  ? 0.347 0.259 0.180 -0.008 0.026  -0.011 64  ARG AAA CG    
+548  C  CD    . ARG A 64  ? 0.382 0.293 0.354 0.092  0.043  0.058  64  ARG AAA CD    
+549  N  NE    . ARG A 64  ? 0.353 0.308 0.381 0.089  -0.073 -0.021 64  ARG AAA NE    
+550  C  CZ    . ARG A 64  ? 0.425 0.399 0.312 0.152  -0.157 0.010  64  ARG AAA CZ    
+551  N  NH1   . ARG A 64  ? 0.386 0.509 0.346 0.096  -0.037 -0.031 64  ARG AAA NH1   
+552  N  NH2   . ARG A 64  ? 0.373 0.337 0.308 0.077  -0.074 0.033  64  ARG AAA NH2   
+553  N  N     . GLU A 65  ? 0.158 0.131 0.128 0.003  -0.015 -0.012 65  GLU AAA N     
+554  C  CA    A GLU A 65  ? 0.217 0.114 0.121 0.011  0.006  0.004  65  GLU AAA CA    
+555  C  CA    B GLU A 65  ? 0.235 0.131 0.120 0.001  -0.022 -0.005 65  GLU AAA CA    
+556  C  C     . GLU A 65  ? 0.229 0.120 0.129 0.006  -0.020 0.000  65  GLU AAA C     
+557  O  O     . GLU A 65  ? 0.282 0.141 0.144 -0.030 -0.043 0.005  65  GLU AAA O     
+558  C  CB    A GLU A 65  ? 0.235 0.139 0.111 -0.007 0.013  -0.023 65  GLU AAA CB    
+559  C  CB    B GLU A 65  ? 0.235 0.211 0.127 0.022  -0.037 0.018  65  GLU AAA CB    
+560  C  CG    A GLU A 65  ? 0.287 0.223 0.279 0.041  -0.019 0.024  65  GLU AAA CG    
+561  C  CG    B GLU A 65  ? 0.244 0.204 0.157 0.018  -0.028 -0.037 65  GLU AAA CG    
+562  C  CD    A GLU A 65  ? 0.323 0.362 0.268 0.093  -0.045 -0.031 65  GLU AAA CD    
+563  C  CD    B GLU A 65  ? 0.238 0.247 0.230 0.045  -0.040 0.010  65  GLU AAA CD    
+564  O  OE1   A GLU A 65  ? 0.298 0.453 0.284 0.145  -0.040 0.068  65  GLU AAA OE1   
+565  O  OE1   B GLU A 65  ? 0.198 0.347 0.187 0.067  0.011  -0.039 65  GLU AAA OE1   
+566  O  OE2   A GLU A 65  ? 0.442 0.531 0.614 0.233  -0.022 0.102  65  GLU AAA OE2   
+567  O  OE2   B GLU A 65  ? 0.206 0.274 0.247 0.035  -0.082 -0.008 65  GLU AAA OE2   
+568  N  N     . ILE A 66  ? 0.205 0.100 0.147 -0.009 -0.034 0.006  66  ILE AAA N     
+569  C  CA    . ILE A 66  ? 0.232 0.102 0.125 -0.010 -0.023 -0.009 66  ILE AAA CA    
+570  C  C     . ILE A 66  ? 0.170 0.099 0.123 -0.000 0.000  -0.005 66  ILE AAA C     
+571  O  O     . ILE A 66  ? 0.188 0.113 0.130 -0.000 -0.019 0.003  66  ILE AAA O     
+572  C  CB    . ILE A 66  ? 0.242 0.133 0.138 -0.013 -0.002 -0.021 66  ILE AAA CB    
+573  C  CG1   . ILE A 66  ? 0.281 0.161 0.157 -0.052 0.041  -0.042 66  ILE AAA CG1   
+574  C  CG2   . ILE A 66  ? 0.201 0.179 0.144 0.005  0.033  -0.018 66  ILE AAA CG2   
+575  C  CD1   . ILE A 66  ? 0.339 0.239 0.163 -0.050 0.088  -0.054 66  ILE AAA CD1   
+576  N  N     . THR A 67  ? 0.163 0.091 0.125 0.019  -0.020 0.000  67  THR AAA N     
+577  C  CA    . THR A 67  ? 0.110 0.116 0.122 0.007  -0.016 -0.012 67  THR AAA CA    
+578  C  C     . THR A 67  ? 0.131 0.100 0.128 -0.001 -0.006 -0.001 67  THR AAA C     
+579  O  O     . THR A 67  ? 0.187 0.113 0.160 -0.001 -0.021 0.011  67  THR AAA O     
+580  C  CB    . THR A 67  ? 0.136 0.181 0.203 0.010  0.009  -0.047 67  THR AAA CB    
+581  O  OG1   . THR A 67  ? 0.164 0.210 0.215 -0.012 0.015  -0.067 67  THR AAA OG1   
+582  C  CG2   . THR A 67  ? 0.152 0.234 0.214 0.015  0.022  -0.114 67  THR AAA CG2   
+583  N  N     . VAL A 68  ? 0.119 0.096 0.130 0.005  -0.007 -0.003 68  VAL AAA N     
+584  C  CA    . VAL A 68  ? 0.123 0.106 0.135 -0.006 0.005  -0.004 68  VAL AAA CA    
+585  C  C     . VAL A 68  ? 0.118 0.103 0.128 -0.010 -0.001 0.003  68  VAL AAA C     
+586  O  O     . VAL A 68  ? 0.139 0.122 0.122 -0.018 -0.006 0.002  68  VAL AAA O     
+587  C  CB    . VAL A 68  ? 0.101 0.148 0.158 -0.013 0.006  -0.015 68  VAL AAA CB    
+588  C  CG1   . VAL A 68  ? 0.136 0.241 0.173 -0.021 0.027  -0.024 68  VAL AAA CG1   
+589  C  CG2   . VAL A 68  ? 0.124 0.151 0.184 0.009  -0.003 -0.020 68  VAL AAA CG2   
+590  N  N     . GLN A 69  ? 0.122 0.097 0.133 -0.005 -0.002 -0.001 69  GLN AAA N     
+591  C  CA    . GLN A 69  ? 0.120 0.086 0.134 -0.005 -0.008 0.001  69  GLN AAA CA    
+592  C  C     . GLN A 69  ? 0.123 0.093 0.134 -0.015 0.006  -0.005 69  GLN AAA C     
+593  O  O     . GLN A 69  ? 0.113 0.111 0.141 -0.004 0.006  0.008  69  GLN AAA O     
+594  C  CB    . GLN A 69  ? 0.129 0.093 0.142 0.006  0.006  0.001  69  GLN AAA CB    
+595  C  CG    . GLN A 69  ? 0.146 0.103 0.142 0.005  -0.002 -0.005 69  GLN AAA CG    
+596  C  CD    . GLN A 69  ? 0.151 0.105 0.152 -0.014 0.006  -0.014 69  GLN AAA CD    
+597  O  OE1   . GLN A 69  ? 0.155 0.122 0.188 -0.008 0.005  -0.007 69  GLN AAA OE1   
+598  N  NE2   . GLN A 69  ? 0.133 0.122 0.173 0.003  0.001  -0.020 69  GLN AAA NE2   
+599  N  N     . LEU A 70  ? 0.106 0.097 0.137 -0.008 0.003  0.013  70  LEU AAA N     
+600  C  CA    . LEU A 70  ? 0.097 0.109 0.118 -0.009 0.005  -0.007 70  LEU AAA CA    
+601  C  C     . LEU A 70  ? 0.091 0.106 0.125 0.009  0.000  -0.012 70  LEU AAA C     
+602  O  O     . LEU A 70  ? 0.102 0.130 0.133 -0.006 0.001  -0.000 70  LEU AAA O     
+603  C  CB    . LEU A 70  ? 0.099 0.110 0.124 -0.010 0.010  0.000  70  LEU AAA CB    
+604  C  CG    . LEU A 70  ? 0.118 0.105 0.129 0.002  -0.001 -0.005 70  LEU AAA CG    
+605  C  CD1   . LEU A 70  ? 0.103 0.141 0.129 -0.007 -0.013 -0.017 70  LEU AAA CD1   
+606  C  CD2   . LEU A 70  ? 0.128 0.114 0.155 0.001  -0.000 -0.000 70  LEU AAA CD2   
+607  N  N     . ILE A 71  ? 0.088 0.111 0.138 -0.003 0.010  0.002  71  ILE AAA N     
+608  C  CA    A ILE A 71  ? 0.105 0.117 0.141 -0.004 -0.004 -0.004 71  ILE AAA CA    
+609  C  CA    B ILE A 71  ? 0.098 0.117 0.141 -0.007 -0.004 -0.006 71  ILE AAA CA    
+610  C  C     . ILE A 71  ? 0.095 0.115 0.124 -0.004 -0.001 -0.004 71  ILE AAA C     
+611  O  O     . ILE A 71  ? 0.102 0.120 0.136 -0.008 0.017  -0.005 71  ILE AAA O     
+612  C  CB    A ILE A 71  ? 0.120 0.104 0.127 -0.012 -0.004 -0.020 71  ILE AAA CB    
+613  C  CB    B ILE A 71  ? 0.106 0.127 0.127 -0.017 0.005  -0.027 71  ILE AAA CB    
+614  C  CG1   A ILE A 71  ? 0.111 0.095 0.188 -0.034 -0.015 -0.010 71  ILE AAA CG1   
+615  C  CG1   B ILE A 71  ? 0.121 0.134 0.202 -0.022 -0.037 -0.012 71  ILE AAA CG1   
+616  C  CG2   A ILE A 71  ? 0.112 0.136 0.149 -0.005 -0.015 -0.017 71  ILE AAA CG2   
+617  C  CG2   B ILE A 71  ? 0.114 0.130 0.145 -0.014 0.001  -0.015 71  ILE AAA CG2   
+618  C  CD1   A ILE A 71  ? 0.147 0.102 0.184 0.011  -0.017 -0.012 71  ILE AAA CD1   
+619  C  CD1   B ILE A 71  ? 0.189 0.135 0.249 -0.056 -0.023 0.005  71  ILE AAA CD1   
+620  N  N     . ASN A 72  ? 0.093 0.117 0.100 0.002  -0.009 -0.008 72  ASN AAA N     
+621  C  CA    . ASN A 72  ? 0.096 0.120 0.126 -0.004 -0.004 -0.007 72  ASN AAA CA    
+622  C  C     . ASN A 72  ? 0.104 0.116 0.124 0.004  -0.010 -0.015 72  ASN AAA C     
+623  O  O     . ASN A 72  ? 0.124 0.118 0.126 0.007  -0.015 -0.016 72  ASN AAA O     
+624  C  CB    . ASN A 72  ? 0.103 0.108 0.107 -0.002 -0.005 -0.003 72  ASN AAA CB    
+625  C  CG    . ASN A 72  ? 0.101 0.094 0.109 0.006  -0.006 -0.003 72  ASN AAA CG    
+626  O  OD1   . ASN A 72  ? 0.096 0.105 0.136 -0.009 -0.004 -0.006 72  ASN AAA OD1   
+627  N  ND2   . ASN A 72  ? 0.103 0.117 0.113 -0.017 -0.010 -0.004 72  ASN AAA ND2   
+628  N  N     . TYR A 73  ? 0.120 0.107 0.118 -0.005 -0.015 -0.004 73  TYR AAA N     
+629  C  CA    . TYR A 73  ? 0.120 0.121 0.122 0.001  -0.022 -0.005 73  TYR AAA CA    
+630  C  C     . TYR A 73  ? 0.119 0.121 0.124 0.007  -0.024 0.001  73  TYR AAA C     
+631  O  O     . TYR A 73  ? 0.141 0.133 0.137 -0.002 -0.018 -0.014 73  TYR AAA O     
+632  C  CB    . TYR A 73  ? 0.120 0.131 0.147 0.005  -0.015 0.006  73  TYR AAA CB    
+633  C  CG    . TYR A 73  ? 0.107 0.140 0.157 -0.007 -0.010 -0.006 73  TYR AAA CG    
+634  C  CD1   . TYR A 73  ? 0.124 0.125 0.140 -0.004 -0.009 -0.015 73  TYR AAA CD1   
+635  C  CD2   . TYR A 73  ? 0.129 0.175 0.145 -0.019 -0.015 -0.005 73  TYR AAA CD2   
+636  C  CE1   . TYR A 73  ? 0.143 0.149 0.126 -0.015 0.013  -0.011 73  TYR AAA CE1   
+637  C  CE2   . TYR A 73  ? 0.148 0.180 0.174 -0.043 -0.009 -0.022 73  TYR AAA CE2   
+638  C  CZ    . TYR A 73  ? 0.151 0.145 0.162 -0.025 0.012  -0.018 73  TYR AAA CZ    
+639  O  OH    . TYR A 73  ? 0.186 0.179 0.173 -0.052 0.019  -0.024 73  TYR AAA OH    
+640  N  N     . THR A 74  ? 0.135 0.131 0.117 -0.017 -0.025 -0.004 74  THR AAA N     
+641  C  CA    . THR A 74  ? 0.119 0.131 0.147 -0.009 -0.018 0.000  74  THR AAA CA    
+642  C  C     . THR A 74  ? 0.141 0.149 0.141 0.006  -0.024 0.007  74  THR AAA C     
+643  O  O     . THR A 74  ? 0.119 0.177 0.165 0.014  -0.018 0.006  74  THR AAA O     
+644  C  CB    . THR A 74  ? 0.156 0.147 0.135 -0.004 -0.017 0.006  74  THR AAA CB    
+645  O  OG1   . THR A 74  ? 0.159 0.168 0.144 -0.020 -0.035 0.003  74  THR AAA OG1   
+646  C  CG2   . THR A 74  ? 0.140 0.145 0.138 -0.010 -0.008 0.005  74  THR AAA CG2   
+647  N  N     . LYS A 75  ? 0.131 0.143 0.146 -0.000 -0.015 -0.000 75  LYS AAA N     
+648  C  CA    . LYS A 75  ? 0.153 0.165 0.154 0.019  -0.022 0.001  75  LYS AAA CA    
+649  C  C     . LYS A 75  ? 0.152 0.175 0.187 0.001  -0.017 -0.003 75  LYS AAA C     
+650  O  O     . LYS A 75  ? 0.157 0.207 0.242 0.007  -0.037 0.002  75  LYS AAA O     
+651  C  CB    . LYS A 75  ? 0.153 0.158 0.147 0.019  -0.019 -0.003 75  LYS AAA CB    
+652  C  CG    . LYS A 75  ? 0.181 0.192 0.153 0.035  -0.039 0.033  75  LYS AAA CG    
+653  C  CD    . LYS A 75  ? 0.252 0.169 0.224 0.031  -0.041 0.037  75  LYS AAA CD    
+654  C  CE    . LYS A 75  ? 0.326 0.252 0.259 0.051  -0.081 0.112  75  LYS AAA CE    
+655  N  NZ    . LYS A 75  ? 0.545 0.374 0.498 -0.045 -0.158 0.098  75  LYS AAA NZ    
+656  N  N     . SER A 76  ? 0.159 0.187 0.171 0.009  -0.038 0.001  76  SER AAA N     
+657  C  CA    . SER A 76  ? 0.177 0.181 0.196 0.012  -0.045 -0.002 76  SER AAA CA    
+658  C  C     . SER A 76  ? 0.163 0.216 0.205 -0.025 -0.055 0.011  76  SER AAA C     
+659  O  O     . SER A 76  ? 0.219 0.252 0.207 -0.048 -0.085 0.018  76  SER AAA O     
+660  C  CB    . SER A 76  ? 0.189 0.226 0.200 -0.018 -0.065 0.013  76  SER AAA CB    
+661  O  OG    . SER A 76  ? 0.211 0.234 0.177 -0.004 -0.023 -0.010 76  SER AAA OG    
+662  N  N     . GLY A 77  ? 0.141 0.200 0.179 -0.000 -0.044 0.012  77  GLY AAA N     
+663  C  CA    . GLY A 77  ? 0.146 0.185 0.212 -0.022 -0.040 -0.010 77  GLY AAA CA    
+664  C  C     . GLY A 77  ? 0.175 0.185 0.153 -0.025 -0.029 0.021  77  GLY AAA C     
+665  O  O     . GLY A 77  ? 0.248 0.197 0.232 -0.052 -0.046 0.021  77  GLY AAA O     
+666  N  N     . LYS A 78  ? 0.163 0.172 0.159 -0.011 -0.045 -0.012 78  LYS AAA N     
+667  C  CA    . LYS A 78  ? 0.173 0.181 0.160 -0.002 -0.061 -0.009 78  LYS AAA CA    
+668  C  C     . LYS A 78  ? 0.140 0.169 0.155 -0.023 -0.031 -0.005 78  LYS AAA C     
+669  O  O     . LYS A 78  ? 0.172 0.157 0.145 -0.021 -0.038 -0.015 78  LYS AAA O     
+670  C  CB    . LYS A 78  ? 0.247 0.205 0.180 -0.019 -0.013 -0.041 78  LYS AAA CB    
+671  C  CG    . LYS A 78  ? 0.349 0.333 0.286 -0.033 -0.033 -0.016 78  LYS AAA CG    
+672  C  CD    . LYS A 78  ? 0.466 0.547 0.351 -0.073 0.094  0.113  78  LYS AAA CD    
+673  C  CE    . LYS A 78  ? 0.564 0.743 0.426 -0.071 -0.099 0.193  78  LYS AAA CE    
+674  N  NZ    . LYS A 78  ? 0.741 0.830 0.545 -0.082 -0.063 0.218  78  LYS AAA NZ    
+675  N  N     . LYS A 79  ? 0.164 0.143 0.136 -0.018 -0.037 -0.019 79  LYS AAA N     
+676  C  CA    . LYS A 79  ? 0.147 0.150 0.136 0.014  -0.015 -0.011 79  LYS AAA CA    
+677  C  C     . LYS A 79  ? 0.164 0.171 0.134 0.020  -0.017 -0.038 79  LYS AAA C     
+678  O  O     . LYS A 79  ? 0.163 0.232 0.143 0.012  -0.015 -0.050 79  LYS AAA O     
+679  C  CB    . LYS A 79  ? 0.170 0.149 0.187 0.013  -0.017 -0.015 79  LYS AAA CB    
+680  C  CG    . LYS A 79  ? 0.193 0.180 0.182 0.005  0.013  -0.029 79  LYS AAA CG    
+681  C  CD    . LYS A 79  ? 0.234 0.246 0.247 -0.068 0.039  -0.023 79  LYS AAA CD    
+682  C  CE    . LYS A 79  ? 0.346 0.291 0.303 -0.100 0.037  -0.066 79  LYS AAA CE    
+683  N  NZ    . LYS A 79  ? 0.402 0.373 0.451 -0.149 -0.065 -0.034 79  LYS AAA NZ    
+684  N  N     . PHE A 80  ? 0.131 0.169 0.122 0.013  -0.018 -0.017 80  PHE AAA N     
+685  C  CA    . PHE A 80  ? 0.147 0.160 0.124 0.010  -0.001 -0.028 80  PHE AAA CA    
+686  C  C     . PHE A 80  ? 0.119 0.152 0.115 0.000  0.003  -0.006 80  PHE AAA C     
+687  O  O     . PHE A 80  ? 0.129 0.159 0.119 0.021  -0.007 -0.016 80  PHE AAA O     
+688  C  CB    . PHE A 80  ? 0.152 0.203 0.141 0.018  0.029  -0.003 80  PHE AAA CB    
+689  C  CG    . PHE A 80  ? 0.150 0.172 0.146 0.006  0.004  0.022  80  PHE AAA CG    
+690  C  CD1   . PHE A 80  ? 0.145 0.168 0.140 0.003  -0.001 0.023  80  PHE AAA CD1   
+691  C  CD2   . PHE A 80  ? 0.133 0.177 0.139 0.027  0.008  0.022  80  PHE AAA CD2   
+692  C  CE1   . PHE A 80  ? 0.158 0.159 0.177 -0.004 0.004  0.018  80  PHE AAA CE1   
+693  C  CE2   . PHE A 80  ? 0.142 0.186 0.136 -0.012 0.004  0.031  80  PHE AAA CE2   
+694  C  CZ    . PHE A 80  ? 0.157 0.166 0.161 -0.018 0.016  0.028  80  PHE AAA CZ    
+695  N  N     . TRP A 81  ? 0.133 0.127 0.141 0.010  0.005  -0.046 81  TRP AAA N     
+696  C  CA    . TRP A 81  ? 0.113 0.108 0.149 0.007  0.008  -0.021 81  TRP AAA CA    
+697  C  C     . TRP A 81  ? 0.099 0.116 0.133 0.001  0.007  -0.003 81  TRP AAA C     
+698  O  O     . TRP A 81  ? 0.125 0.141 0.138 -0.007 0.017  -0.017 81  TRP AAA O     
+699  C  CB    . TRP A 81  ? 0.122 0.111 0.182 0.006  -0.001 -0.035 81  TRP AAA CB    
+700  C  CG    . TRP A 81  ? 0.146 0.122 0.183 0.001  0.009  -0.050 81  TRP AAA CG    
+701  C  CD1   . TRP A 81  ? 0.174 0.149 0.168 -0.014 0.009  -0.037 81  TRP AAA CD1   
+702  C  CD2   . TRP A 81  ? 0.130 0.125 0.181 0.006  -0.021 -0.017 81  TRP AAA CD2   
+703  N  NE1   . TRP A 81  ? 0.153 0.155 0.198 -0.031 -0.018 -0.016 81  TRP AAA NE1   
+704  C  CE2   . TRP A 81  ? 0.126 0.159 0.208 -0.013 0.002  0.004  81  TRP AAA CE2   
+705  C  CE3   . TRP A 81  ? 0.143 0.124 0.182 0.002  -0.014 -0.017 81  TRP AAA CE3   
+706  C  CZ2   . TRP A 81  ? 0.141 0.124 0.214 -0.009 -0.008 0.002  81  TRP AAA CZ2   
+707  C  CZ3   . TRP A 81  ? 0.181 0.118 0.205 0.012  0.014  0.006  81  TRP AAA CZ3   
+708  C  CH2   . TRP A 81  ? 0.153 0.161 0.220 0.010  0.011  0.021  81  TRP AAA CH2   
+709  N  N     . ASN A 82  ? 0.096 0.113 0.124 -0.009 0.009  -0.005 82  ASN AAA N     
+710  C  CA    . ASN A 82  ? 0.097 0.110 0.131 -0.007 -0.002 0.005  82  ASN AAA CA    
+711  C  C     . ASN A 82  ? 0.105 0.105 0.118 -0.000 0.005  -0.010 82  ASN AAA C     
+712  O  O     . ASN A 82  ? 0.109 0.124 0.118 0.005  -0.000 0.003  82  ASN AAA O     
+713  C  CB    . ASN A 82  ? 0.092 0.107 0.145 -0.002 -0.006 0.014  82  ASN AAA CB    
+714  C  CG    . ASN A 82  ? 0.109 0.094 0.141 0.000  -0.005 0.013  82  ASN AAA CG    
+715  O  OD1   . ASN A 82  ? 0.104 0.109 0.153 -0.001 -0.004 -0.001 82  ASN AAA OD1   
+716  N  ND2   . ASN A 82  ? 0.104 0.103 0.186 -0.008 -0.002 -0.011 82  ASN AAA ND2   
+717  N  N     . LEU A 83  ? 0.103 0.113 0.111 0.004  -0.001 -0.010 83  LEU AAA N     
+718  C  CA    . LEU A 83  ? 0.096 0.107 0.124 0.005  -0.010 -0.008 83  LEU AAA CA    
+719  C  C     . LEU A 83  ? 0.088 0.096 0.124 0.004  0.003  -0.008 83  LEU AAA C     
+720  O  O     . LEU A 83  ? 0.099 0.125 0.127 -0.001 0.010  -0.007 83  LEU AAA O     
+721  C  CB    . LEU A 83  ? 0.125 0.103 0.116 0.007  0.002  -0.012 83  LEU AAA CB    
+722  C  CG    . LEU A 83  ? 0.123 0.117 0.126 0.024  0.000  0.002  83  LEU AAA CG    
+723  C  CD1   . LEU A 83  ? 0.152 0.138 0.135 0.022  -0.009 0.002  83  LEU AAA CD1   
+724  C  CD2   . LEU A 83  ? 0.121 0.160 0.163 0.026  0.003  0.005  83  LEU AAA CD2   
+725  N  N     . LEU A 84  ? 0.109 0.098 0.108 -0.006 0.001  0.004  84  LEU AAA N     
+726  C  CA    . LEU A 84  ? 0.116 0.098 0.114 0.001  0.005  -0.002 84  LEU AAA CA    
+727  C  C     . LEU A 84  ? 0.101 0.109 0.110 0.006  0.009  0.002  84  LEU AAA C     
+728  O  O     . LEU A 84  ? 0.126 0.124 0.110 -0.014 -0.009 0.006  84  LEU AAA O     
+729  C  CB    . LEU A 84  ? 0.107 0.108 0.117 0.001  0.004  0.001  84  LEU AAA CB    
+730  C  CG    . LEU A 84  ? 0.124 0.094 0.135 0.005  0.014  0.002  84  LEU AAA CG    
+731  C  CD1   . LEU A 84  ? 0.155 0.101 0.147 0.012  0.007  0.019  84  LEU AAA CD1   
+732  C  CD2   . LEU A 84  ? 0.138 0.132 0.131 0.015  0.022  0.009  84  LEU AAA CD2   
+733  N  N     . HIS A 85  ? 0.115 0.110 0.110 -0.003 -0.002 0.006  85  HIS AAA N     
+734  C  CA    A HIS A 85  ? 0.146 0.110 0.114 -0.014 -0.014 0.004  85  HIS AAA CA    
+735  C  CA    B HIS A 85  ? 0.122 0.109 0.108 -0.011 -0.002 0.007  85  HIS AAA CA    
+736  C  C     . HIS A 85  ? 0.128 0.110 0.119 -0.012 0.002  0.007  85  HIS AAA C     
+737  O  O     . HIS A 85  ? 0.181 0.126 0.123 -0.031 -0.014 0.011  85  HIS AAA O     
+738  C  CB    A HIS A 85  ? 0.152 0.153 0.179 0.005  -0.016 -0.011 85  HIS AAA CB    
+739  C  CB    B HIS A 85  ? 0.107 0.137 0.151 0.004  -0.018 -0.006 85  HIS AAA CB    
+740  C  CG    A HIS A 85  ? 0.151 0.214 0.268 -0.032 -0.051 -0.016 85  HIS AAA CG    
+741  C  CG    B HIS A 85  ? 0.107 0.166 0.133 0.019  -0.010 -0.029 85  HIS AAA CG    
+742  N  ND1   A HIS A 85  ? 0.294 0.264 0.265 0.082  -0.072 -0.061 85  HIS AAA ND1   
+743  N  ND1   B HIS A 85  ? 0.135 0.221 0.144 0.000  0.011  0.005  85  HIS AAA ND1   
+744  C  CD2   A HIS A 85  ? 0.369 0.296 0.356 0.075  -0.118 0.017  85  HIS AAA CD2   
+745  C  CD2   B HIS A 85  ? 0.102 0.175 0.141 0.035  -0.038 0.003  85  HIS AAA CD2   
+746  C  CE1   A HIS A 85  ? 0.297 0.250 0.365 0.071  -0.108 -0.030 85  HIS AAA CE1   
+747  C  CE1   B HIS A 85  ? 0.130 0.319 0.280 -0.015 -0.083 0.008  85  HIS AAA CE1   
+748  N  NE2   A HIS A 85  ? 0.361 0.162 0.394 -0.010 -0.045 -0.009 85  HIS AAA NE2   
+749  N  NE2   B HIS A 85  ? 0.153 0.348 0.238 0.017  -0.110 0.011  85  HIS AAA NE2   
+750  N  N     . LEU A 86  ? 0.148 0.098 0.113 -0.003 0.004  0.013  86  LEU AAA N     
+751  C  CA    A LEU A 86  ? 0.166 0.111 0.117 0.016  0.006  0.002  86  LEU AAA CA    
+752  C  CA    B LEU A 86  ? 0.175 0.106 0.119 0.020  0.004  0.009  86  LEU AAA CA    
+753  C  C     . LEU A 86  ? 0.183 0.128 0.114 0.001  0.001  0.006  86  LEU AAA C     
+754  O  O     . LEU A 86  ? 0.241 0.128 0.126 0.000  -0.027 0.001  86  LEU AAA O     
+755  C  CB    A LEU A 86  ? 0.180 0.148 0.157 0.015  0.018  0.027  86  LEU AAA CB    
+756  C  CB    B LEU A 86  ? 0.192 0.115 0.179 0.013  0.023  0.023  86  LEU AAA CB    
+757  C  CG    A LEU A 86  ? 0.193 0.134 0.182 -0.026 0.011  0.021  86  LEU AAA CG    
+758  C  CG    B LEU A 86  ? 0.193 0.145 0.200 0.037  0.018  0.013  86  LEU AAA CG    
+759  C  CD1   A LEU A 86  ? 0.238 0.219 0.197 -0.007 0.039  0.058  86  LEU AAA CD1   
+760  C  CD1   B LEU A 86  ? 0.114 0.102 0.256 0.038  0.030  0.010  86  LEU AAA CD1   
+761  C  CD2   A LEU A 86  ? 0.171 0.203 0.245 -0.015 -0.017 0.081  86  LEU AAA CD2   
+762  C  CD2   B LEU A 86  ? 0.207 0.156 0.179 0.000  0.045  -0.077 86  LEU AAA CD2   
+763  N  N     . GLN A 87  ? 0.181 0.112 0.143 0.012  -0.021 0.002  87  GLN AAA N     
+764  C  CA    . GLN A 87  ? 0.196 0.128 0.184 0.019  -0.039 -0.020 87  GLN AAA CA    
+765  C  C     . GLN A 87  ? 0.177 0.120 0.154 0.023  -0.038 -0.008 87  GLN AAA C     
+766  O  O     . GLN A 87  ? 0.168 0.131 0.136 0.028  -0.028 -0.011 87  GLN AAA O     
+767  C  CB    . GLN A 87  ? 0.218 0.196 0.317 0.048  0.020  -0.113 87  GLN AAA CB    
+768  C  CG    . GLN A 87  ? 0.353 0.382 0.384 -0.002 -0.049 -0.176 87  GLN AAA CG    
+769  C  CD    . GLN A 87  ? 0.478 0.597 0.429 0.130  0.173  -0.035 87  GLN AAA CD    
+770  O  OE1   . GLN A 87  ? 0.642 0.885 0.581 0.202  -0.111 0.159  87  GLN AAA OE1   
+771  N  NE2   . GLN A 87  ? 0.433 0.683 0.517 0.039  0.124  -0.068 87  GLN AAA NE2   
+772  N  N     . PRO A 88  ? 0.184 0.115 0.155 0.016  -0.021 0.010  88  PRO AAA N     
+773  C  CA    . PRO A 88  ? 0.176 0.140 0.115 0.011  -0.010 0.003  88  PRO AAA CA    
+774  C  C     . PRO A 88  ? 0.164 0.150 0.125 0.022  -0.012 -0.009 88  PRO AAA C     
+775  O  O     . PRO A 88  ? 0.168 0.164 0.211 0.030  -0.017 -0.032 88  PRO AAA O     
+776  C  CB    . PRO A 88  ? 0.227 0.138 0.137 0.003  0.002  0.010  88  PRO AAA CB    
+777  C  CG    . PRO A 88  ? 0.359 0.165 0.183 0.028  0.028  0.039  88  PRO AAA CG    
+778  C  CD    . PRO A 88  ? 0.256 0.134 0.185 0.030  -0.023 0.031  88  PRO AAA CD    
+779  N  N     . MET A 89  ? 0.131 0.138 0.153 0.013  -0.013 -0.026 89  MET AAA N     
+780  C  CA    A MET A 89  ? 0.109 0.176 0.183 0.015  -0.006 -0.063 89  MET AAA CA    
+781  C  CA    B MET A 89  ? 0.122 0.150 0.170 0.013  0.008  -0.034 89  MET AAA CA    
+782  C  C     . MET A 89  ? 0.109 0.185 0.154 0.011  -0.011 -0.037 89  MET AAA C     
+783  O  O     . MET A 89  ? 0.134 0.188 0.172 0.024  -0.026 -0.047 89  MET AAA O     
+784  C  CB    A MET A 89  ? 0.125 0.187 0.170 -0.010 0.033  -0.073 89  MET AAA CB    
+785  C  CB    B MET A 89  ? 0.120 0.126 0.173 -0.000 0.039  -0.028 89  MET AAA CB    
+786  C  CG    A MET A 89  ? 0.181 0.176 0.115 -0.008 0.017  -0.010 89  MET AAA CG    
+787  C  CG    B MET A 89  ? 0.131 0.144 0.134 0.009  0.034  -0.012 89  MET AAA CG    
+788  S  SD    A MET A 89  ? 0.180 0.188 0.194 -0.009 0.029  -0.014 89  MET AAA SD    
+789  S  SD    B MET A 89  ? 0.168 0.159 0.124 -0.024 0.007  0.007  89  MET AAA SD    
+790  C  CE    A MET A 89  ? 0.131 0.170 0.198 0.015  0.043  0.003  89  MET AAA CE    
+791  C  CE    B MET A 89  ? 0.161 0.184 0.092 -0.033 -0.019 -0.022 89  MET AAA CE    
+792  N  N     . ARG A 90  ? 0.109 0.202 0.160 0.011  -0.013 -0.031 90  ARG AAA N     
+793  C  CA    . ARG A 90  ? 0.128 0.265 0.164 -0.007 -0.015 -0.038 90  ARG AAA CA    
+794  C  C     . ARG A 90  ? 0.163 0.245 0.211 -0.011 0.023  -0.042 90  ARG AAA C     
+795  O  O     . ARG A 90  ? 0.165 0.353 0.176 -0.024 0.007  -0.044 90  ARG AAA O     
+796  C  CB    . ARG A 90  ? 0.121 0.334 0.155 0.013  0.005  0.019  90  ARG AAA CB    
+797  C  CG    . ARG A 90  ? 0.135 0.353 0.268 0.025  0.021  0.034  90  ARG AAA CG    
+798  C  CD    . ARG A 90  ? 0.114 0.464 0.317 0.096  -0.033 0.120  90  ARG AAA CD    
+799  N  NE    . ARG A 90  ? 0.207 0.363 0.279 0.106  0.024  0.085  90  ARG AAA NE    
+800  C  CZ    . ARG A 90  ? 0.212 0.205 0.209 0.059  0.051  0.065  90  ARG AAA CZ    
+801  N  NH1   . ARG A 90  ? 0.150 0.213 0.308 0.019  0.032  0.038  90  ARG AAA NH1   
+802  N  NH2   . ARG A 90  ? 0.239 0.289 0.234 0.024  -0.009 -0.029 90  ARG AAA NH2   
+803  N  N     . ASP A 91  ? 0.221 0.291 0.182 -0.069 0.050  -0.056 91  ASP AAA N     
+804  C  CA    . ASP A 91  ? 0.258 0.383 0.232 -0.125 0.072  -0.035 91  ASP AAA CA    
+805  C  C     . ASP A 91  ? 0.240 0.304 0.258 -0.042 0.042  -0.032 91  ASP AAA C     
+806  O  O     . ASP A 91  ? 0.203 0.334 0.282 -0.074 0.023  -0.071 91  ASP AAA O     
+807  C  CB    . ASP A 91  ? 0.282 0.368 0.280 -0.083 0.080  0.004  91  ASP AAA CB    
+808  C  CG    . ASP A 91  ? 0.266 0.379 0.291 -0.065 0.077  0.012  91  ASP AAA CG    
+809  O  OD1   . ASP A 91  ? 0.204 0.335 0.258 -0.108 0.015  -0.073 91  ASP AAA OD1   
+810  O  OD2   . ASP A 91  ? 0.392 0.329 0.299 -0.141 0.061  0.009  91  ASP AAA OD2   
+811  N  N     . GLN A 92  ? 0.329 0.424 0.291 -0.144 0.067  -0.104 92  GLN AAA N     
+812  C  CA    . GLN A 92  ? 0.328 0.501 0.424 -0.042 0.038  -0.136 92  GLN AAA CA    
+813  C  C     . GLN A 92  ? 0.234 0.448 0.398 -0.027 -0.025 -0.090 92  GLN AAA C     
+814  O  O     . GLN A 92  ? 0.412 0.503 0.354 0.024  0.002  -0.040 92  GLN AAA O     
+815  C  CB    . GLN A 92  ? 0.340 0.523 0.452 -0.091 0.066  -0.096 92  GLN AAA CB    
+816  N  N     . LYS A 93  ? 0.282 0.387 0.280 -0.047 0.017  -0.107 93  LYS AAA N     
+817  C  CA    . LYS A 93  ? 0.250 0.345 0.246 -0.092 -0.028 -0.075 93  LYS AAA CA    
+818  C  C     . LYS A 93  ? 0.262 0.366 0.215 -0.070 -0.013 -0.065 93  LYS AAA C     
+819  O  O     . LYS A 93  ? 0.254 0.460 0.224 -0.067 -0.014 -0.056 93  LYS AAA O     
+820  C  CB    . LYS A 93  ? 0.323 0.306 0.284 -0.097 -0.122 -0.067 93  LYS AAA CB    
+821  C  CG    . LYS A 93  ? 0.343 0.303 0.325 -0.040 -0.013 -0.039 93  LYS AAA CG    
+822  C  CD    . LYS A 93  ? 0.523 0.332 0.384 0.035  -0.106 -0.063 93  LYS AAA CD    
+823  C  CE    . LYS A 93  ? 0.527 0.478 0.447 0.030  -0.044 -0.014 93  LYS AAA CE    
+824  N  NZ    . LYS A 93  ? 0.579 0.529 0.258 0.075  -0.127 -0.161 93  LYS AAA NZ    
+825  N  N     . GLY A 94  ? 0.178 0.323 0.282 -0.023 -0.013 -0.064 94  GLY AAA N     
+826  C  CA    . GLY A 94  ? 0.172 0.326 0.286 0.016  -0.024 0.013  94  GLY AAA CA    
+827  C  C     . GLY A 94  ? 0.157 0.249 0.221 0.002  0.006  -0.021 94  GLY AAA C     
+828  O  O     . GLY A 94  ? 0.231 0.292 0.288 -0.000 0.013  0.023  94  GLY AAA O     
+829  N  N     . GLU A 95  ? 0.151 0.204 0.169 -0.036 0.002  -0.056 95  GLU AAA N     
+830  C  CA    . GLU A 95  ? 0.145 0.195 0.158 -0.033 -0.007 -0.027 95  GLU AAA CA    
+831  C  C     . GLU A 95  ? 0.143 0.207 0.134 -0.057 0.010  -0.009 95  GLU AAA C     
+832  O  O     . GLU A 95  ? 0.179 0.249 0.148 -0.079 0.021  -0.051 95  GLU AAA O     
+833  C  CB    . GLU A 95  ? 0.154 0.209 0.153 -0.028 -0.026 -0.024 95  GLU AAA CB    
+834  C  CG    . GLU A 95  ? 0.176 0.215 0.190 -0.018 -0.025 -0.053 95  GLU AAA CG    
+835  C  CD    . GLU A 95  ? 0.194 0.184 0.159 -0.027 -0.011 -0.043 95  GLU AAA CD    
+836  O  OE1   . GLU A 95  ? 0.205 0.198 0.206 -0.023 0.010  -0.029 95  GLU AAA OE1   
+837  O  OE2   . GLU A 95  ? 0.190 0.300 0.163 -0.052 0.013  -0.048 95  GLU AAA OE2   
+838  N  N     . LEU A 96  ? 0.134 0.169 0.119 -0.026 0.008  -0.017 96  LEU AAA N     
+839  C  CA    . LEU A 96  ? 0.141 0.142 0.123 -0.018 -0.019 -0.024 96  LEU AAA CA    
+840  C  C     . LEU A 96  ? 0.136 0.154 0.122 -0.007 0.010  -0.006 96  LEU AAA C     
+841  O  O     . LEU A 96  ? 0.192 0.152 0.137 0.006  0.017  -0.020 96  LEU AAA O     
+842  C  CB    . LEU A 96  ? 0.131 0.168 0.131 -0.004 -0.026 0.009  96  LEU AAA CB    
+843  C  CG    . LEU A 96  ? 0.150 0.151 0.138 -0.024 -0.032 0.012  96  LEU AAA CG    
+844  C  CD1   . LEU A 96  ? 0.221 0.165 0.158 -0.008 -0.029 -0.012 96  LEU AAA CD1   
+845  C  CD2   . LEU A 96  ? 0.164 0.177 0.152 -0.029 -0.002 0.030  96  LEU AAA CD2   
+846  N  N     . GLN A 97  ? 0.160 0.138 0.118 -0.016 -0.000 -0.014 97  GLN AAA N     
+847  C  CA    . GLN A 97  ? 0.150 0.138 0.124 -0.024 -0.008 -0.002 97  GLN AAA CA    
+848  C  C     . GLN A 97  ? 0.119 0.120 0.126 -0.018 0.013  -0.012 97  GLN AAA C     
+849  O  O     . GLN A 97  ? 0.143 0.118 0.152 -0.012 -0.006 0.005  97  GLN AAA O     
+850  C  CB    . GLN A 97  ? 0.170 0.200 0.175 -0.063 -0.040 -0.025 97  GLN AAA CB    
+851  C  CG    . GLN A 97  ? 0.297 0.310 0.206 -0.135 -0.033 0.059  97  GLN AAA CG    
+852  C  CD    . GLN A 97  ? 0.315 0.434 0.393 -0.178 -0.027 0.100  97  GLN AAA CD    
+853  O  OE1   . GLN A 97  ? 0.269 0.589 0.399 -0.098 0.016  0.036  97  GLN AAA OE1   
+854  N  NE2   . GLN A 97  ? 0.738 0.647 0.583 -0.209 -0.212 0.322  97  GLN AAA NE2   
+855  N  N     A TYR A 98  ? 0.112 0.123 0.114 -0.010 0.002  -0.011 98  TYR AAA N     
+856  N  N     B TYR A 98  ? 0.119 0.130 0.109 -0.008 -0.002 -0.017 98  TYR AAA N     
+857  C  CA    A TYR A 98  ? 0.097 0.133 0.105 -0.001 -0.006 -0.004 98  TYR AAA CA    
+858  C  CA    B TYR A 98  ? 0.108 0.129 0.109 0.002  -0.007 -0.024 98  TYR AAA CA    
+859  C  C     A TYR A 98  ? 0.091 0.127 0.107 0.011  0.001  -0.010 98  TYR AAA C     
+860  C  C     B TYR A 98  ? 0.091 0.127 0.097 0.007  0.010  -0.019 98  TYR AAA C     
+861  O  O     A TYR A 98  ? 0.106 0.123 0.117 0.006  -0.016 -0.007 98  TYR AAA O     
+862  O  O     B TYR A 98  ? 0.096 0.129 0.122 -0.002 -0.009 -0.005 98  TYR AAA O     
+863  C  CB    A TYR A 98  ? 0.096 0.138 0.114 -0.004 -0.003 0.001  98  TYR AAA CB    
+864  C  CB    B TYR A 98  ? 0.136 0.122 0.114 -0.009 -0.010 -0.002 98  TYR AAA CB    
+865  C  CG    A TYR A 98  ? 0.090 0.144 0.100 -0.002 0.007  -0.009 98  TYR AAA CG    
+866  C  CG    B TYR A 98  ? 0.108 0.134 0.120 -0.028 -0.004 0.001  98  TYR AAA CG    
+867  C  CD1   A TYR A 98  ? 0.121 0.128 0.103 -0.016 0.005  -0.007 98  TYR AAA CD1   
+868  C  CD1   B TYR A 98  ? 0.156 0.138 0.184 -0.011 0.019  0.003  98  TYR AAA CD1   
+869  C  CD2   A TYR A 98  ? 0.097 0.174 0.131 0.000  0.000  0.011  98  TYR AAA CD2   
+870  C  CD2   B TYR A 98  ? 0.101 0.127 0.190 -0.016 0.018  -0.013 98  TYR AAA CD2   
+871  C  CE1   A TYR A 98  ? 0.167 0.135 0.110 -0.027 0.022  -0.013 98  TYR AAA CE1   
+872  C  CE1   B TYR A 98  ? 0.198 0.137 0.176 -0.018 -0.016 0.019  98  TYR AAA CE1   
+873  C  CE2   A TYR A 98  ? 0.084 0.229 0.162 -0.030 0.007  0.012  98  TYR AAA CE2   
+874  C  CE2   B TYR A 98  ? 0.125 0.152 0.189 -0.057 0.026  -0.004 98  TYR AAA CE2   
+875  C  CZ    A TYR A 98  ? 0.159 0.189 0.139 -0.036 0.016  0.011  98  TYR AAA CZ    
+876  C  CZ    B TYR A 98  ? 0.211 0.134 0.160 -0.044 -0.009 -0.002 98  TYR AAA CZ    
+877  O  OH    A TYR A 98  ? 0.248 0.260 0.169 -0.118 0.025  0.032  98  TYR AAA OH    
+878  O  OH    B TYR A 98  ? 0.344 0.171 0.240 -0.119 -0.055 0.028  98  TYR AAA OH    
+879  N  N     . PHE A 99  ? 0.106 0.117 0.122 0.009  -0.019 -0.008 99  PHE AAA N     
+880  C  CA    . PHE A 99  ? 0.133 0.107 0.115 0.004  -0.000 -0.008 99  PHE AAA CA    
+881  C  C     . PHE A 99  ? 0.107 0.108 0.119 -0.001 -0.002 -0.006 99  PHE AAA C     
+882  O  O     . PHE A 99  ? 0.126 0.110 0.113 -0.007 -0.012 -0.002 99  PHE AAA O     
+883  C  CB    . PHE A 99  ? 0.115 0.122 0.123 0.004  -0.008 -0.003 99  PHE AAA CB    
+884  C  CG    . PHE A 99  ? 0.117 0.126 0.116 0.004  -0.015 0.003  99  PHE AAA CG    
+885  C  CD1   . PHE A 99  ? 0.149 0.149 0.126 0.019  -0.011 0.016  99  PHE AAA CD1   
+886  C  CD2   . PHE A 99  ? 0.129 0.131 0.125 -0.001 -0.001 0.001  99  PHE AAA CD2   
+887  C  CE1   . PHE A 99  ? 0.164 0.140 0.124 0.023  -0.022 0.016  99  PHE AAA CE1   
+888  C  CE2   . PHE A 99  ? 0.137 0.148 0.120 0.011  -0.010 -0.000 99  PHE AAA CE2   
+889  C  CZ    . PHE A 99  ? 0.155 0.144 0.138 0.009  0.005  0.008  99  PHE AAA CZ    
+890  N  N     . ILE A 100 ? 0.154 0.106 0.116 0.015  -0.010 -0.013 100 ILE AAA N     
+891  C  CA    . ILE A 100 ? 0.169 0.104 0.133 0.005  0.005  -0.008 100 ILE AAA CA    
+892  C  C     . ILE A 100 ? 0.186 0.105 0.124 0.003  -0.015 0.004  100 ILE AAA C     
+893  O  O     . ILE A 100 ? 0.204 0.106 0.148 -0.007 -0.037 0.002  100 ILE AAA O     
+894  C  CB    . ILE A 100 ? 0.197 0.131 0.168 0.003  0.017  -0.042 100 ILE AAA CB    
+895  C  CG1   . ILE A 100 ? 0.190 0.166 0.164 -0.003 0.023  -0.038 100 ILE AAA CG1   
+896  C  CG2   . ILE A 100 ? 0.162 0.238 0.146 0.009  0.011  -0.059 100 ILE AAA CG2   
+897  C  CD1   . ILE A 100 ? 0.218 0.197 0.168 -0.035 0.014  -0.027 100 ILE AAA CD1   
+898  N  N     . GLY A 101 ? 0.167 0.091 0.116 0.002  -0.018 0.001  101 GLY AAA N     
+899  C  CA    . GLY A 101 ? 0.136 0.092 0.116 0.004  0.002  0.000  101 GLY AAA CA    
+900  C  C     . GLY A 101 ? 0.134 0.097 0.108 0.003  0.000  0.006  101 GLY AAA C     
+901  O  O     . GLY A 101 ? 0.142 0.101 0.109 0.005  0.002  0.003  101 GLY AAA O     
+902  N  N     . VAL A 102 ? 0.130 0.095 0.110 -0.002 -0.011 0.002  102 VAL AAA N     
+903  C  CA    . VAL A 102 ? 0.108 0.110 0.111 0.002  -0.005 -0.003 102 VAL AAA CA    
+904  C  C     . VAL A 102 ? 0.092 0.092 0.110 -0.002 0.012  -0.003 102 VAL AAA C     
+905  O  O     . VAL A 102 ? 0.125 0.097 0.122 -0.003 -0.003 0.003  102 VAL AAA O     
+906  C  CB    . VAL A 102 ? 0.120 0.111 0.162 0.009  -0.018 -0.003 102 VAL AAA CB    
+907  C  CG1   . VAL A 102 ? 0.120 0.141 0.160 0.016  0.012  0.026  102 VAL AAA CG1   
+908  C  CG2   . VAL A 102 ? 0.124 0.120 0.229 0.001  -0.025 0.002  102 VAL AAA CG2   
+909  N  N     . GLN A 103 ? 0.115 0.097 0.115 -0.010 0.004  0.001  103 GLN AAA N     
+910  C  CA    . GLN A 103 ? 0.114 0.100 0.117 -0.011 0.007  0.001  103 GLN AAA CA    
+911  C  C     . GLN A 103 ? 0.119 0.101 0.134 -0.006 -0.001 0.005  103 GLN AAA C     
+912  O  O     . GLN A 103 ? 0.164 0.105 0.145 -0.006 0.032  -0.007 103 GLN AAA O     
+913  C  CB    . GLN A 103 ? 0.119 0.096 0.133 -0.011 0.005  0.002  103 GLN AAA CB    
+914  C  CG    . GLN A 103 ? 0.116 0.109 0.131 -0.009 0.004  -0.002 103 GLN AAA CG    
+915  C  CD    . GLN A 103 ? 0.120 0.101 0.133 0.007  -0.001 0.005  103 GLN AAA CD    
+916  O  OE1   . GLN A 103 ? 0.115 0.114 0.118 -0.001 0.011  0.004  103 GLN AAA OE1   
+917  N  NE2   . GLN A 103 ? 0.118 0.101 0.127 -0.015 0.005  -0.001 103 GLN AAA NE2   
+918  N  N     . LEU A 104 ? 0.120 0.085 0.136 -0.005 0.018  -0.006 104 LEU AAA N     
+919  C  CA    . LEU A 104 ? 0.129 0.102 0.123 -0.001 0.009  -0.006 104 LEU AAA CA    
+920  C  C     . LEU A 104 ? 0.133 0.094 0.137 -0.002 0.025  -0.007 104 LEU AAA C     
+921  O  O     . LEU A 104 ? 0.139 0.123 0.144 -0.018 0.028  -0.012 104 LEU AAA O     
+922  C  CB    . LEU A 104 ? 0.142 0.101 0.162 0.010  0.014  0.008  104 LEU AAA CB    
+923  C  CG    . LEU A 104 ? 0.127 0.101 0.158 0.014  0.020  -0.006 104 LEU AAA CG    
+924  C  CD1   . LEU A 104 ? 0.139 0.135 0.208 0.026  0.009  0.030  104 LEU AAA CD1   
+925  C  CD2   . LEU A 104 ? 0.130 0.160 0.214 0.023  0.031  0.023  104 LEU AAA CD2   
+926  N  N     . ASP A 105 ? 0.146 0.121 0.146 -0.013 0.011  0.017  105 ASP AAA N     
+927  C  CA    A ASP A 105 ? 0.141 0.142 0.161 -0.009 0.006  0.012  105 ASP AAA CA    
+928  C  CA    B ASP A 105 ? 0.131 0.141 0.144 0.001  -0.003 0.015  105 ASP AAA CA    
+929  C  C     . ASP A 105 ? 0.132 0.142 0.137 -0.006 0.001  0.001  105 ASP AAA C     
+930  O  O     . ASP A 105 ? 0.157 0.169 0.168 -0.009 0.030  -0.002 105 ASP AAA O     
+931  C  CB    A ASP A 105 ? 0.181 0.195 0.262 0.024  -0.068 0.043  105 ASP AAA CB    
+932  C  CB    B ASP A 105 ? 0.139 0.150 0.209 0.015  -0.034 0.034  105 ASP AAA CB    
+933  C  CG    A ASP A 105 ? 0.268 0.187 0.192 0.024  -0.051 0.024  105 ASP AAA CG    
+934  C  CG    B ASP A 105 ? 0.177 0.155 0.165 0.017  -0.024 0.022  105 ASP AAA CG    
+935  O  OD1   A ASP A 105 ? 0.221 0.244 0.342 -0.012 -0.031 -0.003 105 ASP AAA OD1   
+936  O  OD1   B ASP A 105 ? 0.236 0.223 0.156 -0.047 -0.013 0.071  105 ASP AAA OD1   
+937  O  OD2   A ASP A 105 ? 0.457 0.381 0.181 -0.011 -0.014 0.052  105 ASP AAA OD2   
+938  O  OD2   B ASP A 105 ? 0.249 0.127 0.194 0.024  -0.011 0.001  105 ASP AAA OD2   
+939  N  N     . GLY A 106 ? 0.144 0.128 0.133 0.021  0.026  0.006  106 GLY AAA N     
+940  C  CA    . GLY A 106 ? 0.150 0.140 0.174 0.003  0.030  -0.003 106 GLY AAA CA    
+941  C  C     . GLY A 106 ? 0.117 0.119 0.142 0.018  0.017  -0.007 106 GLY AAA C     
+942  O  O     . GLY A 106 ? 0.122 0.131 0.151 0.002  0.012  -0.008 106 GLY AAA O     
+943  N  N     . GLU A 107 ? 0.160 0.140 0.146 -0.005 0.010  -0.005 107 GLU AAA N     
+944  C  CA    . GLU A 107 ? 0.150 0.143 0.167 -0.014 0.003  -0.008 107 GLU AAA CA    
+945  C  C     . GLU A 107 ? 0.142 0.108 0.178 0.002  0.013  -0.012 107 GLU AAA C     
+946  O  O     . GLU A 107 ? 0.180 0.120 0.204 0.005  0.005  -0.027 107 GLU AAA O     
+947  C  CB    . GLU A 107 ? 0.168 0.156 0.177 -0.012 -0.014 -0.011 107 GLU AAA CB    
+948  C  CG    . GLU A 107 ? 0.194 0.175 0.176 -0.038 -0.001 -0.022 107 GLU AAA CG    
+949  C  CD    . GLU A 107 ? 0.228 0.187 0.194 -0.044 -0.020 0.012  107 GLU AAA CD    
+950  O  OE1   . GLU A 107 ? 0.264 0.273 0.199 -0.087 -0.037 0.008  107 GLU AAA OE1   
+951  O  OE2   . GLU A 107 ? 0.242 0.239 0.260 -0.092 -0.039 0.056  107 GLU AAA OE2   
+952  N  N     . PHE A 108 ? 0.134 0.099 0.170 0.004  0.007  -0.008 108 PHE AAA N     
+953  C  CA    . PHE A 108 ? 0.138 0.105 0.168 -0.005 0.010  -0.012 108 PHE AAA CA    
+954  C  C     . PHE A 108 ? 0.166 0.110 0.181 -0.003 0.004  0.005  108 PHE AAA C     
+955  O  O     . PHE A 108 ? 0.162 0.115 0.305 0.008  0.032  0.017  108 PHE AAA O     
+956  C  CB    . PHE A 108 ? 0.139 0.112 0.178 -0.016 0.019  -0.011 108 PHE AAA CB    
+957  C  CG    . PHE A 108 ? 0.125 0.102 0.154 -0.004 -0.003 -0.008 108 PHE AAA CG    
+958  C  CD1   . PHE A 108 ? 0.123 0.127 0.167 0.010  0.003  0.003  108 PHE AAA CD1   
+959  C  CD2   . PHE A 108 ? 0.133 0.117 0.183 -0.000 0.014  -0.003 108 PHE AAA CD2   
+960  C  CE1   . PHE A 108 ? 0.132 0.143 0.162 -0.010 -0.006 0.007  108 PHE AAA CE1   
+961  C  CE2   . PHE A 108 ? 0.157 0.097 0.171 0.000  -0.009 -0.010 108 PHE AAA CE2   
+962  C  CZ    . PHE A 108 ? 0.141 0.127 0.176 -0.028 0.001  -0.007 108 PHE AAA CZ    
+963  N  N     . ILE A 109 ? 0.163 0.120 0.191 -0.007 0.018  0.014  109 ILE AAA N     
+964  C  CA    . ILE A 109 ? 0.181 0.130 0.230 -0.011 0.004  0.047  109 ILE AAA CA    
+965  C  C     . ILE A 109 ? 0.169 0.114 0.200 0.005  0.014  0.009  109 ILE AAA C     
+966  O  O     . ILE A 109 ? 0.150 0.116 0.193 -0.006 0.010  0.003  109 ILE AAA O     
+967  C  CB    . ILE A 109 ? 0.247 0.221 0.203 -0.076 -0.030 0.060  109 ILE AAA CB    
+968  C  CG1   . ILE A 109 ? 0.288 0.409 0.384 -0.165 -0.095 0.145  109 ILE AAA CG1   
+969  C  CG2   . ILE A 109 ? 0.264 0.245 0.226 -0.051 -0.025 0.105  109 ILE AAA CG2   
+970  C  CD1   . ILE A 109 ? 0.350 0.495 0.423 -0.190 -0.175 0.116  109 ILE AAA CD1   
+971  N  N     . PRO A 110 ? 0.170 0.121 0.239 0.004  0.029  0.002  110 PRO AAA N     
+972  C  CA    . PRO A 110 ? 0.220 0.140 0.240 -0.009 0.008  -0.015 110 PRO AAA CA    
+973  C  C     . PRO A 110 ? 0.181 0.112 0.231 -0.018 -0.017 0.008  110 PRO AAA C     
+974  O  O     . PRO A 110 ? 0.159 0.137 0.234 -0.017 0.016  0.021  110 PRO AAA O     
+975  C  CB    . PRO A 110 ? 0.299 0.138 0.356 -0.043 0.080  -0.092 110 PRO AAA CB    
+976  C  CG    . PRO A 110 ? 0.335 0.170 0.390 0.042  0.046  -0.034 110 PRO AAA CG    
+977  C  CD    . PRO A 110 ? 0.232 0.147 0.368 0.042  0.038  0.009  110 PRO AAA CD    
+978  N  N     . ASN A 111 ? 0.192 0.135 0.219 -0.011 -0.022 0.007  111 ASN AAA N     
+979  C  CA    . ASN A 111 ? 0.177 0.152 0.266 -0.007 -0.003 0.039  111 ASN AAA CA    
+980  C  C     . ASN A 111 ? 0.170 0.150 0.262 -0.017 -0.012 0.031  111 ASN AAA C     
+981  O  O     . ASN A 111 ? 0.213 0.176 0.258 0.012  0.005  0.046  111 ASN AAA O     
+982  C  CB    . ASN A 111 ? 0.207 0.192 0.287 0.037  -0.000 0.046  111 ASN AAA CB    
+983  C  CG    . ASN A 111 ? 0.249 0.262 0.369 -0.035 0.059  -0.005 111 ASN AAA CG    
+984  O  OD1   . ASN A 111 ? 0.389 0.262 0.492 0.011  0.139  -0.052 111 ASN AAA OD1   
+985  N  ND2   . ASN A 111 ? 0.306 0.507 0.566 -0.157 -0.045 0.018  111 ASN AAA ND2   
+986  N  N     . PRO A 112 ? 0.206 0.147 0.231 -0.025 -0.014 0.032  112 PRO AAA N     
+987  C  CA    . PRO A 112 ? 0.221 0.197 0.276 -0.020 -0.015 0.066  112 PRO AAA CA    
+988  C  C     . PRO A 112 ? 0.176 0.172 0.269 -0.024 -0.014 0.054  112 PRO AAA C     
+989  O  O     . PRO A 112 ? 0.225 0.201 0.296 -0.024 0.004  0.064  112 PRO AAA O     
+990  C  CB    . PRO A 112 ? 0.253 0.182 0.277 -0.005 -0.086 0.039  112 PRO AAA CB    
+991  C  CG    . PRO A 112 ? 0.341 0.161 0.321 -0.064 -0.006 -0.005 112 PRO AAA CG    
+992  C  CD    . PRO A 112 ? 0.272 0.156 0.257 -0.049 -0.033 0.027  112 PRO AAA CD    
+993  N  N     . LEU A 113 ? 0.180 0.161 0.258 -0.009 -0.021 0.070  113 LEU AAA N     
+994  C  CA    . LEU A 113 ? 0.220 0.136 0.228 -0.000 -0.007 0.047  113 LEU AAA CA    
+995  C  C     . LEU A 113 ? 0.200 0.150 0.296 0.064  -0.011 0.026  113 LEU AAA C     
+996  O  O     . LEU A 113 ? 0.438 0.249 0.259 0.133  -0.043 0.039  113 LEU AAA O     
+997  C  CB    . LEU A 113 ? 0.220 0.129 0.256 -0.003 -0.013 0.015  113 LEU AAA CB    
+998  C  CG    . LEU A 113 ? 0.221 0.120 0.285 0.021  -0.031 0.011  113 LEU AAA CG    
+999  C  CD1   . LEU A 113 ? 0.241 0.198 0.368 0.048  -0.017 -0.033 113 LEU AAA CD1   
+1000 C  CD2   . LEU A 113 ? 0.288 0.145 0.288 0.041  -0.059 0.042  113 LEU AAA CD2   
+1001 N  N     . LEU A 114 ? 0.389 0.156 0.335 0.063  -0.160 0.033  114 LEU AAA N     
+1002 C  CA    . LEU A 114 ? 0.390 0.236 0.422 -0.061 -0.060 -0.048 114 LEU AAA CA    
+1003 C  C     . LEU A 114 ? 0.354 0.346 0.376 -0.023 -0.085 0.005  114 LEU AAA C     
+1004 O  O     . LEU A 114 ? 0.634 0.412 0.441 0.083  -0.109 -0.072 114 LEU AAA O     
+1005 C  CB    . LEU A 114 ? 0.415 0.282 0.430 -0.012 -0.094 -0.043 114 LEU AAA CB    
+1006 C  CG    . LEU A 114 ? 0.277 0.247 0.350 -0.068 0.003  0.076  114 LEU AAA CG    
+1007 C  CD1   . LEU A 114 ? 0.309 0.292 0.409 -0.127 -0.077 0.063  114 LEU AAA CD1   
+1008 C  CD2   . LEU A 114 ? 0.237 0.262 0.363 -0.031 -0.011 0.086  114 LEU AAA CD2   
+1009 N  N     . GLY A 115 ? 0.319 0.240 0.602 -0.020 -0.084 0.014  115 GLY AAA N     
+1010 C  CA    . GLY A 115 ? 0.393 0.231 0.511 0.000  0.004  0.112  115 GLY AAA CA    
+1011 C  C     . GLY A 115 ? 0.545 0.535 0.571 0.154  0.132  0.151  115 GLY AAA C     
+1012 O  O     . GLY A 115 ? 0.507 0.441 0.987 0.215  0.418  0.317  115 GLY AAA O     
+1013 N  N     . LEU A 116 ? 0.363 0.527 0.633 0.078  -0.021 0.109  116 LEU AAA N     
+1014 C  CA    . LEU A 116 ? 0.612 0.569 0.469 0.178  0.054  0.054  116 LEU AAA CA    
+1015 C  C     . LEU A 116 ? 0.401 0.379 0.557 -0.025 -0.012 0.169  116 LEU AAA C     
+1016 O  O     . LEU A 116 ? 0.617 0.527 0.318 -0.180 -0.116 0.219  116 LEU AAA O     
+1017 C  CB    . LEU A 116 ? 0.454 0.590 0.401 0.222  -0.108 -0.191 116 LEU AAA CB    
+1018 C  CG    . LEU A 116 ? 0.383 0.303 0.500 0.178  0.074  0.064  116 LEU AAA CG    
+1019 C  CD1   . LEU A 116 ? 0.385 0.212 0.562 0.123  0.132  0.075  116 LEU AAA CD1   
+1020 C  CD2   . LEU A 116 ? 0.302 0.499 0.438 0.084  -0.065 0.017  116 LEU AAA CD2   
+1021 N  N1    A FMN B .   ? 0.100 0.098 0.108 -0.004 -0.007 -0.001 201 FMN AAA N1    
+1022 N  N1    B FMN B .   ? 0.080 0.074 0.111 -0.004 -0.014 -0.001 201 FMN AAA N1    
+1023 C  C2    A FMN B .   ? 0.112 0.095 0.116 -0.005 -0.005 0.003  201 FMN AAA C2    
+1024 C  C2    B FMN B .   ? 0.097 0.066 0.110 -0.005 -0.008 0.002  201 FMN AAA C2    
+1025 O  O2    A FMN B .   ? 0.105 0.105 0.116 -0.006 -0.005 -0.007 201 FMN AAA O2    
+1026 O  O2    B FMN B .   ? 0.100 0.098 0.125 -0.018 -0.009 -0.012 201 FMN AAA O2    
+1027 N  N3    A FMN B .   ? 0.107 0.113 0.105 -0.008 -0.006 -0.008 201 FMN AAA N3    
+1028 N  N3    B FMN B .   ? 0.095 0.092 0.101 -0.008 -0.009 -0.009 201 FMN AAA N3    
+1029 C  C4    A FMN B .   ? 0.104 0.102 0.107 -0.001 -0.002 0.003  201 FMN AAA C4    
+1030 C  C4    B FMN B .   ? 0.091 0.088 0.113 -0.002 -0.006 -0.005 201 FMN AAA C4    
+1031 O  O4    A FMN B .   ? 0.104 0.097 0.114 -0.005 -0.003 -0.013 201 FMN AAA O4    
+1032 O  O4    B FMN B .   ? 0.118 0.126 0.129 -0.009 0.010  -0.015 201 FMN AAA O4    
+1033 C  C4A   A FMN B .   ? 0.106 0.087 0.113 -0.006 -0.007 0.002  201 FMN AAA C4A   
+1034 C  C4A   B FMN B .   ? 0.089 0.070 0.108 -0.002 -0.003 -0.001 201 FMN AAA C4A   
+1035 N  N5    A FMN B .   ? 0.095 0.103 0.114 -0.001 -0.006 -0.004 201 FMN AAA N5    
+1036 N  N5    B FMN B .   ? 0.082 0.075 0.099 0.003  -0.007 -0.006 201 FMN AAA N5    
+1037 C  C5A   A FMN B .   ? 0.113 0.088 0.104 0.003  -0.006 0.007  201 FMN AAA C5A   
+1038 C  C5A   B FMN B .   ? 0.094 0.073 0.090 0.006  -0.005 -0.001 201 FMN AAA C5A   
+1039 C  C6    A FMN B .   ? 0.130 0.120 0.109 -0.009 -0.006 -0.010 201 FMN AAA C6    
+1040 C  C6    B FMN B .   ? 0.106 0.076 0.074 -0.000 0.002  -0.007 201 FMN AAA C6    
+1041 C  C7    A FMN B .   ? 0.108 0.102 0.101 -0.004 -0.012 -0.002 201 FMN AAA C7    
+1042 C  C7    B FMN B .   ? 0.097 0.082 0.064 -0.009 0.003  -0.002 201 FMN AAA C7    
+1043 C  C7M   A FMN B .   ? 0.103 0.106 0.160 0.004  -0.001 -0.005 201 FMN AAA C7M   
+1044 C  C7M   B FMN B .   ? 0.074 0.089 0.068 0.006  0.004  0.015  201 FMN AAA C7M   
+1045 C  C8    A FMN B .   ? 0.120 0.116 0.112 -0.018 -0.007 0.008  201 FMN AAA C8    
+1046 C  C8    B FMN B .   ? 0.107 0.058 0.064 -0.008 0.007  0.001  201 FMN AAA C8    
+1047 C  C8M   A FMN B .   ? 0.118 0.136 0.132 -0.021 0.003  -0.018 201 FMN AAA C8M   
+1048 C  C8M   B FMN B .   ? 0.107 0.055 0.070 -0.006 -0.006 0.000  201 FMN AAA C8M   
+1049 C  C9    A FMN B .   ? 0.112 0.115 0.103 -0.009 0.004  -0.009 201 FMN AAA C9    
+1050 C  C9    B FMN B .   ? 0.088 0.079 0.087 -0.003 -0.002 0.001  201 FMN AAA C9    
+1051 C  C9A   A FMN B .   ? 0.095 0.086 0.106 0.001  -0.011 0.002  201 FMN AAA C9A   
+1052 C  C9A   B FMN B .   ? 0.105 0.060 0.093 -0.007 -0.002 0.001  201 FMN AAA C9A   
+1053 N  N10   A FMN B .   ? 0.089 0.094 0.115 -0.006 -0.005 0.008  201 FMN AAA N10   
+1054 N  N10   B FMN B .   ? 0.081 0.086 0.107 -0.005 -0.003 0.005  201 FMN AAA N10   
+1055 C  C10   A FMN B .   ? 0.099 0.098 0.120 0.006  -0.000 0.003  201 FMN AAA C10   
+1056 C  C10   B FMN B .   ? 0.086 0.062 0.114 -0.003 -0.003 0.006  201 FMN AAA C10   
+1057 C  "C1'" A FMN B .   ? 0.107 0.097 0.108 -0.002 -0.003 0.001  201 FMN AAA "C1'" 
+1058 C  "C1'" B FMN B .   ? 0.101 0.092 0.111 -0.022 0.005  0.000  201 FMN AAA "C1'" 
+1059 C  "C2'" A FMN B .   ? 0.109 0.092 0.113 0.004  -0.010 0.016  201 FMN AAA "C2'" 
+1060 C  "C2'" B FMN B .   ? 0.104 0.087 0.105 -0.017 -0.003 0.009  201 FMN AAA "C2'" 
+1061 O  "O2'" A FMN B .   ? 0.113 0.089 0.126 -0.011 -0.005 0.006  201 FMN AAA "O2'" 
+1062 O  "O2'" B FMN B .   ? 0.125 0.085 0.145 -0.026 0.006  0.011  201 FMN AAA "O2'" 
+1063 C  "C3'" A FMN B .   ? 0.135 0.098 0.112 -0.003 -0.004 0.013  201 FMN AAA "C3'" 
+1064 C  "C3'" B FMN B .   ? 0.106 0.088 0.108 -0.032 0.003  -0.003 201 FMN AAA "C3'" 
+1065 O  "O3'" A FMN B .   ? 0.131 0.113 0.124 -0.010 -0.002 -0.008 201 FMN AAA "O3'" 
+1066 O  "O3'" B FMN B .   ? 0.094 0.101 0.091 -0.004 0.004  0.002  201 FMN AAA "O3'" 
+1067 C  "C4'" A FMN B .   ? 0.125 0.105 0.121 -0.011 -0.007 0.006  201 FMN AAA "C4'" 
+1068 C  "C4'" B FMN B .   ? 0.087 0.087 0.101 -0.014 0.001  0.019  201 FMN AAA "C4'" 
+1069 O  "O4'" A FMN B .   ? 0.120 0.107 0.118 -0.006 -0.001 0.012  201 FMN AAA "O4'" 
+1070 O  "O4'" B FMN B .   ? 0.117 0.103 0.131 -0.033 -0.025 0.013  201 FMN AAA "O4'" 
+1071 C  "C5'" A FMN B .   ? 0.167 0.131 0.131 -0.002 0.011  0.005  201 FMN AAA "C5'" 
+1072 C  "C5'" B FMN B .   ? 0.107 0.089 0.105 -0.040 0.006  0.013  201 FMN AAA "C5'" 
+1073 O  "O5'" A FMN B .   ? 0.137 0.130 0.116 -0.013 0.006  0.006  201 FMN AAA "O5'" 
+1074 O  "O5'" B FMN B .   ? 0.111 0.120 0.176 -0.035 0.028  -0.024 201 FMN AAA "O5'" 
+1075 P  P     A FMN B .   ? 0.146 0.119 0.142 -0.016 0.022  0.003  201 FMN AAA P     
+1076 O  O1P   A FMN B .   ? 0.180 0.143 0.124 -0.010 0.038  0.011  201 FMN AAA O1P   
+1077 O  O2P   A FMN B .   ? 0.143 0.119 0.151 0.005  0.012  -0.011 201 FMN AAA O2P   
+1078 O  O3P   A FMN B .   ? 0.186 0.132 0.166 -0.018 0.034  0.040  201 FMN AAA O3P   
+1079 MG MG    A MG  C .   ? 0.214 0.277 0.387 -0.050 0.073  -0.064 202 MG  AAA MG    
+1080 CO CO    A CO  D .   ? 0.232 0.161 0.189 0.046  0.048  0.015  203 CO  AAA CO    
+1081 CL CL    A CL  E .   ? 0.132 0.135 0.170 -0.009 -0.004 -0.010 204 CL  AAA CL    
+1082 O  O     . HOH F .   ? 0.385 0.463 0.336 -0.115 0.063  -0.090 301 HOH AAA O     
+1083 O  O     . HOH F .   ? 0.277 0.448 0.260 -0.033 -0.026 0.025  302 HOH AAA O     
+1084 O  O     A HOH F .   ? 0.311 0.380 0.414 -0.104 0.053  0.065  303 HOH AAA O     
+1085 O  O     . HOH F .   ? 0.287 0.144 0.181 0.023  0.010  0.017  304 HOH AAA O     
+1086 O  O     . HOH F .   ? 0.189 0.267 0.285 -0.079 -0.050 -0.015 305 HOH AAA O     
+1087 O  O     . HOH F .   ? 0.316 0.332 0.272 0.101  0.041  0.036  306 HOH AAA O     
+1088 O  O     . HOH F .   ? 0.202 0.254 0.210 0.036  -0.043 0.007  307 HOH AAA O     
+1089 O  O     . HOH F .   ? 0.197 0.156 0.241 0.025  -0.003 -0.009 308 HOH AAA O     
+1090 O  O     . HOH F .   ? 0.572 0.204 0.560 0.016  0.112  -0.099 309 HOH AAA O     
+1091 O  O     . HOH F .   ? 0.340 0.275 0.393 -0.085 0.113  -0.008 310 HOH AAA O     
+1092 O  O     . HOH F .   ? 0.473 0.252 0.436 0.017  -0.089 -0.002 311 HOH AAA O     
+1093 O  O     . HOH F .   ? 0.568 0.212 0.349 0.010  0.069  0.073  312 HOH AAA O     
+1094 O  O     . HOH F .   ? 0.414 0.258 0.556 0.074  -0.210 -0.048 313 HOH AAA O     
+1095 O  O     . HOH F .   ? 0.309 0.434 0.245 -0.013 -0.070 0.067  314 HOH AAA O     
+1096 O  O     . HOH F .   ? 0.187 0.199 0.208 -0.000 -0.001 -0.009 315 HOH AAA O     
+1097 O  O     . HOH F .   ? 0.265 0.371 0.375 0.044  -0.046 -0.186 316 HOH AAA O     
+1098 O  O     A HOH F .   ? 0.178 0.237 0.388 -0.027 0.022  -0.072 317 HOH AAA O     
+1099 O  O     . HOH F .   ? 0.244 0.316 0.393 -0.052 -0.012 -0.108 318 HOH AAA O     
+1100 O  O     . HOH F .   ? 0.172 0.159 0.298 -0.015 -0.018 -0.031 319 HOH AAA O     
+1101 O  O     . HOH F .   ? 0.229 0.419 0.431 -0.068 -0.004 0.036  320 HOH AAA O     
+1102 O  O     . HOH F .   ? 0.353 0.262 0.279 -0.027 0.019  0.079  321 HOH AAA O     
+1103 O  O     . HOH F .   ? 0.247 0.453 0.404 0.071  0.063  0.083  322 HOH AAA O     
+1104 O  O     . HOH F .   ? 0.326 0.390 0.253 -0.104 -0.039 0.011  323 HOH AAA O     
+1105 O  O     . HOH F .   ? 0.282 0.226 0.211 0.068  0.059  0.035  324 HOH AAA O     
+1106 O  O     . HOH F .   ? 0.123 0.146 0.158 -0.015 -0.002 0.010  325 HOH AAA O     
+1107 O  O     . HOH F .   ? 0.309 0.228 0.329 -0.043 0.027  0.009  326 HOH AAA O     
+1108 O  O     . HOH F .   ? 0.313 0.343 0.348 0.019  -0.112 0.087  327 HOH AAA O     
+1109 O  O     . HOH F .   ? 0.275 0.146 0.306 -0.012 0.063  0.025  328 HOH AAA O     
+1110 O  O     B HOH F .   ? 0.102 0.081 0.092 0.009  -0.006 0.002  329 HOH AAA O     
+1111 O  O     . HOH F .   ? 0.324 0.394 0.279 -0.014 0.013  -0.133 330 HOH AAA O     
+1112 O  O     . HOH F .   ? 0.499 0.327 0.287 0.041  -0.114 0.032  331 HOH AAA O     
+1113 O  O     A HOH F .   ? 0.180 0.107 0.149 0.031  0.061  0.017  332 HOH AAA O     
+1114 O  O     B HOH F .   ? 0.240 0.153 0.281 0.012  0.058  0.039  332 HOH AAA O     
+1115 O  O     . HOH F .   ? 0.258 0.204 0.244 -0.011 0.018  0.031  333 HOH AAA O     
+1116 O  O     . HOH F .   ? 0.295 0.339 0.210 -0.010 -0.005 0.044  334 HOH AAA O     
+1117 O  O     . HOH F .   ? 0.255 0.315 0.396 0.009  -0.015 0.022  335 HOH AAA O     
+1118 O  O     . HOH F .   ? 0.352 0.277 0.248 -0.139 -0.123 0.113  336 HOH AAA O     
+1119 O  O     . HOH F .   ? 0.272 0.205 0.257 -0.025 -0.062 -0.015 337 HOH AAA O     
+1120 O  O     . HOH F .   ? 0.317 0.520 0.591 -0.032 0.105  -0.304 338 HOH AAA O     
+1121 O  O     A HOH F .   ? 0.221 0.173 0.181 -0.070 0.004  0.013  339 HOH AAA O     
+1122 O  O     B HOH F .   ? 0.118 0.147 0.220 0.019  0.016  -0.042 339 HOH AAA O     
+1123 O  O     . HOH F .   ? 0.270 0.249 0.641 -0.016 -0.071 0.038  340 HOH AAA O     
+1124 O  O     . HOH F .   ? 0.262 0.234 0.176 0.030  -0.025 0.040  341 HOH AAA O     
+1125 O  O     . HOH F .   ? 0.347 0.315 0.499 -0.069 0.021  -0.115 342 HOH AAA O     
+1126 O  O     . HOH F .   ? 0.187 0.178 0.232 0.004  -0.014 -0.039 343 HOH AAA O     
+1127 O  O     A HOH F .   ? 0.179 0.127 0.239 0.018  0.008  0.001  344 HOH AAA O     
+1128 O  O     B HOH F .   ? 0.243 0.259 0.196 0.058  0.006  0.043  344 HOH AAA O     
+1129 O  O     . HOH F .   ? 0.188 0.261 0.340 -0.074 0.006  -0.050 345 HOH AAA O     
+1130 O  O     . HOH F .   ? 0.121 0.132 0.161 0.009  0.009  0.000  346 HOH AAA O     
+1131 O  O     . HOH F .   ? 0.258 0.325 0.212 0.046  0.011  0.037  347 HOH AAA O     
+1132 O  O     . HOH F .   ? 0.658 0.346 0.331 0.003  -0.077 -0.009 348 HOH AAA O     
+1133 O  O     . HOH F .   ? 0.254 0.200 0.197 -0.031 0.020  -0.022 349 HOH AAA O     
+1134 O  O     . HOH F .   ? 0.263 0.425 0.364 0.037  0.016  -0.058 350 HOH AAA O     
+1135 O  O     . HOH F .   ? 0.304 0.319 0.445 0.007  0.171  -0.007 351 HOH AAA O     
+1136 O  O     . HOH F .   ? 0.250 0.418 0.254 0.061  -0.023 0.080  352 HOH AAA O     
+1137 O  O     . HOH F .   ? 0.415 0.431 0.294 -0.102 0.007  0.081  353 HOH AAA O     
+1138 O  O     . HOH F .   ? 0.116 0.111 0.169 -0.013 0.014  -0.006 354 HOH AAA O     
+1139 O  O     . HOH F .   ? 0.409 0.300 0.237 -0.035 0.030  0.009  355 HOH AAA O     
+1140 O  O     . HOH F .   ? 0.315 0.196 0.390 0.041  0.010  -0.009 356 HOH AAA O     
+1141 O  O     . HOH F .   ? 0.234 0.362 0.364 0.094  -0.058 -0.087 357 HOH AAA O     
+1142 O  O     . HOH F .   ? 0.288 0.191 0.278 0.027  -0.115 0.023  358 HOH AAA O     
+1143 O  O     . HOH F .   ? 0.190 0.215 0.281 0.019  -0.031 -0.024 359 HOH AAA O     
+1144 O  O     . HOH F .   ? 0.191 0.137 0.157 0.003  0.011  0.023  360 HOH AAA O     
+1145 O  O     . HOH F .   ? 0.295 0.174 0.261 -0.066 -0.016 0.037  361 HOH AAA O     
+1146 O  O     . HOH F .   ? 0.232 0.213 0.207 0.008  -0.019 0.014  362 HOH AAA O     
+1147 O  O     A HOH F .   ? 0.251 0.235 0.254 0.065  0.075  0.030  363 HOH AAA O     
+1148 O  O     . HOH F .   ? 0.215 0.471 0.248 0.103  -0.036 -0.075 364 HOH AAA O     
+1149 O  O     . HOH F .   ? 0.180 0.283 0.337 -0.093 0.044  -0.097 365 HOH AAA O     
+1150 O  O     . HOH F .   ? 0.254 0.251 0.250 0.012  0.020  0.069  366 HOH AAA O     
+1151 O  O     . HOH F .   ? 0.109 0.128 0.156 -0.015 0.005  0.007  367 HOH AAA O     
+1152 O  O     . HOH F .   ? 0.270 0.286 0.288 -0.058 -0.094 -0.040 368 HOH AAA O     
+1153 O  O     . HOH F .   ? 0.138 0.191 0.186 -0.064 0.001  -0.005 369 HOH AAA O     
+1154 O  O     . HOH F .   ? 0.333 0.365 0.262 -0.085 0.003  0.083  370 HOH AAA O     
+1155 O  O     . HOH F .   ? 0.358 0.205 0.331 0.031  -0.127 0.072  371 HOH AAA O     
+1156 O  O     . HOH F .   ? 0.274 0.233 0.465 0.034  0.021  0.062  372 HOH AAA O     
+1157 O  O     . HOH F .   ? 0.328 0.354 0.239 0.072  0.101  -0.096 373 HOH AAA O     
+1158 O  O     . HOH F .   ? 0.317 0.238 0.293 0.014  -0.033 0.007  374 HOH AAA O     
+1159 O  O     . HOH F .   ? 0.450 0.426 0.514 -0.179 -0.066 -0.063 375 HOH AAA O     
+1160 O  O     . HOH F .   ? 0.313 0.427 0.465 -0.072 0.017  -0.211 376 HOH AAA O     
+1161 O  O     A HOH F .   ? 0.303 0.224 0.290 0.092  0.097  0.069  377 HOH AAA O     
+1162 O  O     . HOH F .   ? 0.186 0.266 0.332 0.030  -0.032 0.115  378 HOH AAA O     
+1163 O  O     . HOH F .   ? 0.723 0.631 0.903 0.125  0.145  -0.229 379 HOH AAA O     
+1164 O  O     . HOH F .   ? 0.172 0.198 0.271 0.033  -0.016 0.031  380 HOH AAA O     
+1165 O  O     . HOH F .   ? 0.229 0.252 0.436 -0.001 -0.004 -0.076 381 HOH AAA O     
+1166 O  O     . HOH F .   ? 0.373 0.339 0.413 -0.124 0.049  -0.075 382 HOH AAA O     
+1167 O  O     . HOH F .   ? 0.416 0.516 0.332 0.191  -0.067 -0.089 383 HOH AAA O     
+1168 O  O     A HOH F .   ? 0.238 0.269 0.288 0.041  0.058  -0.006 384 HOH AAA O     
+1169 O  O     . HOH F .   ? 0.286 0.251 0.308 0.005  -0.036 0.043  385 HOH AAA O     
+1170 O  O     . HOH F .   ? 0.343 0.404 0.575 -0.065 0.086  -0.016 386 HOH AAA O     
+1171 O  O     . HOH F .   ? 0.478 0.747 0.713 0.101  -0.071 -0.309 387 HOH AAA O     
+1172 O  O     A HOH F .   ? 0.242 0.387 0.357 0.010  0.023  -0.062 388 HOH AAA O     
+1173 O  O     . HOH F .   ? 0.128 0.170 0.382 0.021  0.010  0.048  389 HOH AAA O     
+1174 O  O     . HOH F .   ? 0.597 0.470 0.417 -0.000 -0.058 -0.140 390 HOH AAA O     
+1175 O  O     . HOH F .   ? 0.263 0.342 0.276 0.055  0.077  0.103  391 HOH AAA O     
+1176 O  O     . HOH F .   ? 0.241 0.569 0.289 -0.008 -0.034 -0.048 392 HOH AAA O     
+1177 O  O     . HOH F .   ? 0.461 0.238 0.293 0.099  -0.011 0.027  393 HOH AAA O     
+1178 O  O     . HOH F .   ? 0.372 0.515 0.544 0.144  0.034  -0.007 394 HOH AAA O     
+1179 O  O     A HOH F .   ? 0.472 0.629 0.487 -0.027 -0.062 0.074  395 HOH AAA O     
+1180 O  O     . HOH F .   ? 0.447 0.479 0.409 0.065  0.126  -0.047 396 HOH AAA O     
+1181 O  O     . HOH F .   ? 0.464 0.554 0.336 0.031  -0.004 -0.086 397 HOH AAA O     
+1182 O  O     . HOH F .   ? 0.295 0.265 0.181 -0.016 -0.006 0.043  398 HOH AAA O     
+1183 O  O     . HOH F .   ? 0.583 0.363 0.506 0.071  -0.020 0.026  399 HOH AAA O     
+1184 O  O     . HOH F .   ? 0.446 0.452 0.650 -0.141 0.027  0.005  400 HOH AAA O     
+# 
diff --git a/first_mut/README.md b/first_mut/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..3c4429b6c17bffe6a9baf953d1d7789a20b755b1
--- /dev/null
+++ b/first_mut/README.md
@@ -0,0 +1,122 @@
+# 🏆 SPICE first_mut — First survivors from the clean-code pipeline
+
+> **Milestone date: 2026-08-14**
+> The first time the SPICE end-to-end loop (Pre-train → RL → pseudo-label reflow) produced
+> real, MD-validated surviving mutants under the **clean, fixed codebase**.
+> (All earlier attempts were blocked by the q-metric bug, NaN contamination, or the Head B'
+> blob — this run had the q-fix + NaN guards + the 0.5-config new pre-train all in place.)
+
+---
+
+## Protein
+
+- **7QF3** = miniSOG (R57Q mutant), *Arabidopsis thaliana*, a **flavoprotein photosensitizer** (binds FMN/riboflavin, produces singlet oxygen)
+- 116 residues (the modeled chain used by the pipeline), 1.10 Å X-ray crystal
+- Reference: Lafaye et al. 2022, *Photochem. Photobiol. Sci.* 21, 1545 (paper ref 21)
+
+## Rescue environment (Env_fail)
+
+- **pH 7.5–8.0 / 330 K / ionic 0** — mild thermal + weakly alkaline stress (not extreme pH)
+- 7QF3 collapses here; the mutants below survive the full 20-step window here
+
+## Eight surviving mutants (two episodes, two collapse environments)
+
+### Group 1 — episode 1 (pH 7.5–8.0 collapse) → Figure 3 (main paper)
+
+The first clean-code episode produced **5 survivors** in Env_fail (pH 7.5–8.0 / 330 K).
+Mutations converge on a small set of **hotspot rescue positions** (50 / 100 / 102 / 103).
+
+| File | Mutations | Q | steps | Strategy |
+|---|---|---|---|---|
+| `pseudo_7qf3_0_20.npz` | 50:Q>Y; 102:V>Y | 0.91 | 20 | aggressive |
+| `pseudo_7qf3_1_20.npz` | 52:T>N; 104:L>N | 0.90 | 20 | aggressive |
+| `pseudo_7qf3_2_20.npz` | 50:Q>Y; 100:I>N | 0.93 | 20 | aggressive |
+| `pseudo_7qf3_3_20.npz` | 50:Q>W; 100:I>M; 102:V>E | 0.91 | 20 | aggressive |
+| `pseudo_7qf3_4_20.npz` | 50:Q>W; 102:V>Y; 103:Q>S | 0.92 | 20 | aggressive |
+
+- **Q-gate threshold 0.5; all scored 0.90+** → genuine fold retention, not "fell apart but didn't crash"
+
+### Group 2 — later episodes (pH 10.0 alkaline collapse)
+
+After episode 1, the run probed an **alkaline** collapse environment (**pH 10.0 / 330 K**) and
+produced **3 more survivors**, rescued by a *different* mechanism — **N-terminal substitutions**
+at residues 1–3 (rather than the central hotspot cluster).
+
+| File | Mutations | Q | steps | Strategy |
+|---|---|---|---|---|
+| `pseudo_7qf3_5_20.npz` | 1:M>A; 2:E>L; 3:K>T | 0.91* | 20 | aggressive |
+| `pseudo_7qf3_6_20.npz` | 1:M>P; 2:E>K | 0.91* | 20 | aggressive |
+| `pseudo_7qf3_7_20.npz` | 1:M>W; 2:E>Q | 0.91* | 20 | aggressive |
+
+\* **Q re-derived, not from logs**: the per-mutant Q for these later episodes was not captured
+in the run logs (HPC outputs cleaned before download). It was re-computed from the archived
+time-averaged coordinates using the run's exact native-contact definition
+(`native_contact_q`, reference = wild-type 7QF3 Cα, cutoff 8 Å); the method was validated by
+reproducing the five episode-1 survivors' logged Q (0.90–0.93) to within 0.02.
+
+- Reflow: 8 survivors total → confidence-weighted ×8 → `pseudo.tfrecord`
+
+## Structure quality (MD time-averaged Cα, `analysis_metrics.csv`)
+
+| Metric | Value | Reading |
+|---|---|---|
+| Rg | 14.47–14.56 Å | correct compact size for 116 aa (random coil ≈ 22 Å) ✅ |
+| Adjacent Cα bond | 3.94–3.96 Å | proper chain geometry ✅ |
+| Helix content | 23.3–27.6% | plausible α-helical level for a flavoprotein ✅ |
+| Nearest non-adjacent pair | 3.89–4.19 Å | no clashes ✅ |
+| Consistency across the 8 | highly consistent | one shared folded state ✅ |
+
+> Metrics recomputed uniformly for all 8 survivors (helix: d(Cαᵢ,Cαᵢ₊₃) < 6.5 Å;
+> contact: non-adjacent Cα pairs < 7 Å). Q for survivors 5–7 was not archived (see above).
+
+## Mutation hotspots (ES convergence signal)
+
+- **Residue 50 (Q→Y/W): 4/5** — aromatic packing stabilization
+- **Residue 102 (V→Y/E): 3/5** — V102→E adds surface negative charge (deprotonated at pH 8), charge-balance mechanism (m5)
+- **Residue 100 (I→N/M): 2/5**
+- **Easter egg**: `103:Q>S` hits the Q103 position that the miniSOG literature independently identifies as a functional hotspot (Q103L markedly raises singlet-oxygen yield, via an oxygen-access channel) — independent convergence on a biochemically meaningful site
+
+### Group 2 (alkaline) — N-terminal charge relief
+
+- **Common target: residue 2 (Glu), 3/3** — the sole acidic residue in the N-terminal region;
+  all three remove or reverse its negative charge at pH 10:
+  - M6: E2→L (charge −1→0) plus K3→T (+1→0) — neutralizes the E2–K3 charge pair
+  - M7: E2→K (−1→+1) — charge reversal (net +2)
+  - M8: E2→Q (−1→0) — removes the charge (net +1)
+- **Direction tied to pH**: the alkaline mirror of the episode-1 charge signal — episode 1
+  *adds* negative charge at pH 7.5–8 (V102→E); the alkaline trio *eliminates* the N-terminal
+  negative charge at pH 10. Precise framing: "eliminate the acidic terminus charge", not a
+  uniform net-charge balance (M7 actually *adds* +1; M6 nets 0). Hypothesis pending
+  single-mutant controls (does E2→Q alone rescue? E2→K alone?)
+
+## Honest caveats
+
+- The Q-gate validates **structural** retention, not **function** (cofactor binding / photosensitizer activity unverified)
+- First-episode results from an ongoing run; cross-episode survival, ΔΔG, and baselines still pending
+- For the pH-10 survivors (5–7), per-mutant Q was **re-derived** from the archived coordinates (run logs not captured; method validated against survivors 0–4, see Group 2 table)
+- Construction currently falls back to the wild-type backbone + sidechain rebuilding: Head B' (= Head A fold of the mutant) yields a real fold but still carries local Cα clashes that are not yet engine-buildable, so a geometric sanity guard (Rg + local-clash check) rejects it and falls back (2026-08-14)
+
+## Paper placement
+
+- `articles/SPICE_paper.md` §3.3 "End-to-end operation (first results)" — written up
+- Reference added: ref 21 (Lafaye 2022)
+
+## Reproduce
+
+```bash
+# Pseudo-label structure analysis
+cd /Users/redelectricity/Documents/Projects/SPICE
+python - <<'PY'  # see the analysis script (Rg/bond/helix/contact/clash)
+PY
+```
+
+## Files
+
+```
+first_mut/
+├── README.md                    # this milestone record
+├── analysis_metrics.csv         # structure-quality metrics
+├── run_log.txt                  # raw HPC run-log excerpt
+├── pseudo_7qf3_{0..7}_20.npz    # 8 pseudo-labels (seq + env + coords)
+└── 7QF3.pdb                     # native reference (if downloaded)
+```
diff --git a/first_mut/analysis_metrics.csv b/first_mut/analysis_metrics.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ca0d084f2e6b47e3c8f10db02c1042a56bad60a4
--- /dev/null
+++ b/first_mut/analysis_metrics.csv
@@ -0,0 +1,9 @@
+file,env_pH,env_T,env_ionic,Rg_A,bond_A,helix_pct,contact_pct,min_nonadj_A
+pseudo_7qf3_0_20,8.00,330.0,0.0,14.48,3.95,27.6,4.1,4.16
+pseudo_7qf3_1_20,8.00,330.0,0.0,14.47,3.95,25.0,4.2,3.89
+pseudo_7qf3_2_20,7.52,330.0,0.0,14.52,3.94,24.1,4.1,4.03
+pseudo_7qf3_3_20,7.52,330.0,0.0,14.52,3.95,23.3,3.9,4.16
+pseudo_7qf3_4_20,7.52,330.0,0.0,14.54,3.95,25.0,4.0,4.19
+pseudo_7qf3_5_20,10.00,330.0,0.0,14.51,3.95,24.1,4.2,3.91
+pseudo_7qf3_6_20,10.00,330.0,0.0,14.55,3.95,23.3,4.1,4.02
+pseudo_7qf3_7_20,10.00,330.0,0.0,14.56,3.96,24.1,4.0,4.16
diff --git a/first_mut/figures/.DS_Store b/first_mut/figures/.DS_Store
new file mode 100644
index 0000000000000000000000000000000000000000..98a0c5e8e74d468284ff710ceecd27bf290cc758
Binary files /dev/null and b/first_mut/figures/.DS_Store differ
diff --git a/first_mut/figures/first_mut_M1.cif b/first_mut/figures/first_mut_M1.cif
new file mode 100644
index 0000000000000000000000000000000000000000..475202873bbeac83a30b76034d44096a5d9ae099
--- /dev/null
+++ b/first_mut/figures/first_mut_M1.cif
@@ -0,0 +1,177 @@
+data_first_mut_M1
+#
+_entry.id first_mut_M1
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P SER A 21 PHE A 24
+HX_2 HELIX_P ASP A 49 LYS A 55
+HX_3 HELIX_P GLN A 57 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 THR A 8
+ST_2 S2 GLN A 63 TYR A 73
+ST_3 S3 GLY A 77 TRP A 81
+ST_4 S4 HIS A 85 ARG A 90
+ST_5 S5 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.582   -5.502  -29.423 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.228   -3.882  -27.004 1.00 0.00
+ATOM      3 C CA LYS A 1    3   11.449   -5.199  -23.276 1.00 0.00
+ATOM      4 C CA SER A 1    4    7.806   -4.476  -22.061 1.00 0.00
+ATOM      5 C CA PHE A 1    5    7.379   -2.616  -18.581 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.262   -0.241  -16.312 1.00 0.00
+ATOM      7 C CA ILE A 1    7    6.909    1.667  -13.317 1.00 0.00
+ATOM      8 C CA THR A 1    8    3.968    2.472  -10.699 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.217    5.063   -7.598 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.001    3.922   -3.936 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.526    7.500   -2.282 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.806    8.889   -4.856 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.822    7.747   -3.784 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.608    4.111   -5.097 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.535    3.253   -7.468 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -1.002    5.058  -10.988 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.298    4.330  -14.074 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.790    7.361  -13.737 1.00 0.00
+ATOM     19 C CA PHE A 1   19    5.865    6.359  -17.019 1.00 0.00
+ATOM     20 C CA ALA A 1   20    5.514    4.034  -20.257 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.494    2.645  -22.326 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.493    2.012  -26.220 1.00 0.00
+ATOM     23 C CA GLY A 1   23    7.935   -1.756  -25.209 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.509   -1.373  -23.381 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.874    0.575  -26.423 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.473   -2.453  -29.022 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.464   -5.805  -27.084 1.00 0.00
+ATOM     28 C CA THR A 1   28   -0.885   -4.568  -25.384 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -2.205   -2.118  -28.216 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.279    1.016  -25.950 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.515    4.519  -26.715 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.825    6.508  -24.258 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.819    9.279  -23.476 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.589    6.953  -21.888 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.031    4.756  -19.905 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -1.190    7.585  -17.343 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.389    7.579  -14.073 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.329    4.189  -13.930 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.527    1.184  -11.447 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.561   -1.988  -12.762 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -5.816   -4.328  -12.397 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.602   -2.721  -15.601 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.426   -5.454  -18.166 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -8.247   -8.276  -16.051 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.746   -9.325  -17.577 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.304  -12.239  -16.702 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.863  -15.198  -17.616 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.210  -14.043  -14.967 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.978  -17.022  -12.435 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.178  -15.619   -9.009 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.741  -17.590   -6.616 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.363  -16.215   -8.186 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.375  -12.406   -8.165 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.498  -12.857   -4.276 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.565  -13.631   -4.590 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.812  -10.062   -6.212 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.228   -8.143   -3.016 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.391  -10.260   -0.161 1.00 0.00
+ATOM     59 C CA ALA A 1   59    3.118   -8.882   -1.263 1.00 0.00
+ATOM     60 C CA ILE A 1   60    1.933   -5.185   -2.031 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.615   -4.945    1.837 1.00 0.00
+ATOM     62 C CA ASP A 1   62    5.103   -6.560    2.799 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.713   -5.255    0.039 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.678   -8.869   -1.068 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.523  -10.389   -4.539 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.676  -12.716   -6.019 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.547  -14.624   -9.463 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.742  -15.350  -10.416 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.075  -16.269  -13.819 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.398  -14.485  -14.395 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.877  -14.372  -17.444 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.118  -11.042  -19.484 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.131   -9.040  -22.222 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.364   -6.608  -25.274 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.752   -3.695  -26.493 1.00 0.00
+ATOM     76 C CA SER A 1   76  -10.061   -6.139  -28.574 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.495   -9.310  -26.335 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.363  -11.393  -27.494 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -5.899  -14.041  -25.006 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.079  -13.293  -24.377 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.682  -15.102  -21.119 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.455  -13.098  -18.479 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.728  -14.558  -16.769 1.00 0.00
+ATOM     84 C CA LEU A 1   84    5.205  -11.590  -14.316 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.384  -10.892  -12.071 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.299   -8.132   -9.492 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.535   -6.433   -7.923 1.00 0.00
+ATOM     88 C CA PRO A 1   88    9.842   -3.848   -5.078 1.00 0.00
+ATOM     89 C CA MET A 1   89   12.956   -1.552   -5.687 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.692    0.595   -2.920 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.434    4.039   -2.994 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.482    5.288   -0.737 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.519    6.382    2.589 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.679    2.950    3.162 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.150    4.258    1.946 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.411    2.645   -0.533 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.335    4.259   -4.052 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.835    2.075   -6.966 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.454   -1.113   -8.175 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.579   -2.254  -11.762 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.593   -5.439  -13.041 1.00 0.00
+ATOM    102 C CA TYR A 1  102    8.224   -7.299  -16.171 1.00 0.00
+ATOM    103 C CA THR A 1  103    5.262   -8.429  -18.585 1.00 0.00
+ATOM    104 C CA LEU A 1  104    5.844  -11.080  -21.545 1.00 0.00
+ATOM    105 C CA ASP A 1  105    3.778  -12.948  -24.411 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.333  -16.663  -23.296 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.361  -19.823  -21.992 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.501  -21.237  -20.185 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.169  -23.119  -17.091 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.599  -25.277  -19.176 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.215  -24.459  -18.481 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.396  -27.826  -16.762 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.443  -27.561  -14.110 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -1.203  -24.057  -12.699 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.424  -25.011  -10.662 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.447  -27.352   -8.208 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M1.png b/first_mut/figures/first_mut_M1.png
new file mode 100644
index 0000000000000000000000000000000000000000..ce7512a99f4eeb8bacf069052c1f9db88eec58d1
--- /dev/null
+++ b/first_mut/figures/first_mut_M1.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a3862da396269a1c5178a5474e346e5dcac8f71abbd79e5232110d54585ff2cd
+size 537678
diff --git a/first_mut/figures/first_mut_M1.pse b/first_mut/figures/first_mut_M1.pse
new file mode 100644
index 0000000000000000000000000000000000000000..7c67ff377b37f694e2d963fe27938c78dabca287
Binary files /dev/null and b/first_mut/figures/first_mut_M1.pse differ
diff --git a/first_mut/figures/first_mut_M2.cif b/first_mut/figures/first_mut_M2.cif
new file mode 100644
index 0000000000000000000000000000000000000000..70db51a17b5375b7951b9c090f360de0224f0898
--- /dev/null
+++ b/first_mut/figures/first_mut_M2.cif
@@ -0,0 +1,177 @@
+data_first_mut_M2
+#
+_entry.id first_mut_M2
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P SER A 21 PHE A 24
+HX_2 HELIX_P ASP A 49 LYS A 55
+HX_3 HELIX_P GLN A 57 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 THR A 8
+ST_2 S2 GLN A 63 TYR A 73
+ST_3 S3 GLY A 77 TRP A 81
+ST_4 S4 HIS A 85 ARG A 90
+ST_5 S5 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.016   -5.151  -29.886 1.00 0.00
+ATOM      2 C CA GLU A 1    2   10.829   -4.352  -27.315 1.00 0.00
+ATOM      3 C CA LYS A 1    3   11.260   -5.769  -23.666 1.00 0.00
+ATOM      4 C CA SER A 1    4    7.794   -4.770  -22.040 1.00 0.00
+ATOM      5 C CA PHE A 1    5    7.639   -2.733  -18.670 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.391   -0.253  -16.528 1.00 0.00
+ATOM      7 C CA ILE A 1    7    6.812    1.614  -13.381 1.00 0.00
+ATOM      8 C CA THR A 1    8    3.963    2.001  -10.586 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.035    4.918   -7.878 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.468    4.052   -4.042 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.633    7.710   -2.547 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.667    9.042   -4.718 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.986    7.816   -3.781 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.557    4.032   -4.967 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.354    3.298   -7.318 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.732    5.219  -10.772 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.289    3.989  -13.910 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.697    7.129  -14.232 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.101    5.844  -17.094 1.00 0.00
+ATOM     20 C CA ALA A 1   20    4.915    4.033  -20.387 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.291    3.183  -22.228 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.195    1.784  -25.900 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.008   -1.961  -24.722 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.481   -1.528  -23.021 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.855    0.179  -26.180 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.275   -2.810  -28.658 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.516   -6.092  -26.605 1.00 0.00
+ATOM     28 C CA THR A 1   28   -0.876   -4.929  -24.978 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -2.145   -2.454  -27.884 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -2.720    0.839  -25.775 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.729    4.465  -26.929 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.787    6.350  -24.447 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.826    9.303  -23.800 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.483    7.179  -21.868 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.041    4.928  -19.711 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.995    7.796  -17.146 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.403    8.110  -13.983 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.228    4.673  -13.353 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.362    1.546  -11.123 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -3.175   -1.474  -13.407 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.214   -4.012  -12.768 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.951   -2.486  -15.997 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.245   -5.354  -18.236 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -7.880   -8.381  -16.218 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.565   -8.892  -17.504 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.102  -11.956  -17.201 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.778  -15.197  -17.133 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.140  -14.347  -14.362 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.561  -17.316  -11.841 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.100  -16.175   -8.417 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.137  -17.335   -6.063 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.229  -16.171   -8.446 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.190  -12.316   -8.424 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.294  -12.482   -4.447 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.439  -13.273   -4.681 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.820   -9.693   -6.146 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.583   -7.993   -2.970 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.854   -9.923   -0.044 1.00 0.00
+ATOM     59 C CA ALA A 1   59    2.709   -8.823   -1.415 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.225   -4.920   -1.726 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.701   -4.985    2.166 1.00 0.00
+ATOM     62 C CA ASP A 1   62    5.125   -6.912    2.852 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.567   -5.445    0.029 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.556   -9.013   -1.153 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.162  -10.514   -4.760 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.279  -12.836   -6.072 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.551  -14.454   -9.615 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.899  -15.535  -10.671 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.209  -16.559  -13.935 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.202  -14.665  -14.477 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.717  -14.584  -17.598 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.212  -11.171  -19.490 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.208   -8.962  -22.073 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.707   -6.272  -24.917 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.458   -2.965  -26.226 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.725   -5.123  -28.646 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.638   -8.375  -26.551 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.786  -10.981  -27.523 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.370  -13.889  -25.248 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.580  -14.207  -24.168 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.506  -15.988  -21.226 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.724  -13.546  -19.040 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.868  -14.575  -16.838 1.00 0.00
+ATOM     84 C CA LEU A 1   84    5.323  -11.383  -14.588 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.440  -10.549  -12.347 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.035   -8.295   -9.421 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.072   -6.431   -7.833 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.623   -3.919   -4.835 1.00 0.00
+ATOM     89 C CA MET A 1   89   12.975   -1.055   -6.052 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.767    0.561   -2.978 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.211    4.228   -2.966 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.340    5.134   -0.762 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.125    6.155    2.374 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.077    2.811    2.468 1.00 0.00
+ATOM     95 C CA GLU A 1   95   11.381    3.957    2.380 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.202    2.864   -0.677 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.225    4.839   -3.919 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.755    2.369   -6.668 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.563   -1.003   -7.823 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.834   -2.433  -11.421 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.730   -5.269  -13.215 1.00 0.00
+ATOM    102 C CA TYR A 1  102    8.489   -7.106  -16.245 1.00 0.00
+ATOM    103 C CA THR A 1  103    5.523   -8.458  -18.492 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.538  -11.442  -20.914 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.556  -12.834  -23.963 1.00 0.00
+ATOM    106 C CA GLY A 1  106    3.836  -16.715  -24.258 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.967  -19.985  -22.267 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.961  -21.036  -19.977 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.003  -23.123  -17.238 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.348  -25.155  -19.395 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.411  -24.853  -18.260 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.005  -28.573  -16.843 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.253  -28.236  -13.981 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.501  -24.509  -12.733 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.213  -24.639  -11.391 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -3.155  -26.994   -8.466 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M2.png b/first_mut/figures/first_mut_M2.png
new file mode 100644
index 0000000000000000000000000000000000000000..b551ddccaa27719236b6c24df40c01a60157ce65
--- /dev/null
+++ b/first_mut/figures/first_mut_M2.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d3fa3ec12130e7015912d222cdbd032246015c3f4f97b6d3fa26f357c215562f
+size 519300
diff --git a/first_mut/figures/first_mut_M2.pse b/first_mut/figures/first_mut_M2.pse
new file mode 100644
index 0000000000000000000000000000000000000000..a90637f93516f67e3725ae227fca5b774575e08a
Binary files /dev/null and b/first_mut/figures/first_mut_M2.pse differ
diff --git a/first_mut/figures/first_mut_M3.cif b/first_mut/figures/first_mut_M3.cif
new file mode 100644
index 0000000000000000000000000000000000000000..9291a82ec062870e3a3da7edbeaeed88fc9b1624
--- /dev/null
+++ b/first_mut/figures/first_mut_M3.cif
@@ -0,0 +1,177 @@
+data_first_mut_M3
+#
+_entry.id first_mut_M3
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P SER A 21 PHE A 24
+HX_2 HELIX_P ASP A 49 LYS A 55
+HX_3 HELIX_P GLN A 57 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 THR A 8
+ST_2 S2 GLN A 63 TYR A 73
+ST_3 S3 GLY A 77 TRP A 81
+ST_4 S4 HIS A 85 ARG A 90
+ST_5 S5 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.727   -5.639  -29.389 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.203   -3.928  -26.884 1.00 0.00
+ATOM      3 C CA LYS A 1    3   11.605   -5.173  -23.158 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.214   -4.361  -21.353 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.343   -2.302  -17.919 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.524   -0.222  -16.063 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.169    1.879  -13.165 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.109    2.479  -10.689 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.100    5.128   -7.655 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.090    3.813   -4.045 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.457    7.295   -2.251 1.00 0.00
+ATOM     12 C CA LEU A 1   12    1.096    8.878   -4.975 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.742    8.243   -4.180 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.642    4.504   -5.337 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.434    3.481   -7.495 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.694    5.216  -11.046 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.515    4.128  -14.027 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.944    7.189  -13.666 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.093    6.039  -16.831 1.00 0.00
+ATOM     20 C CA ALA A 1   20    5.271    3.676  -19.837 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.549    2.675  -21.770 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.491    1.739  -25.673 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.155   -2.119  -24.958 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.689   -1.831  -23.145 1.00 0.00
+ATOM     25 C CA LEU A 1   25    3.035    0.162  -26.079 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.348   -2.777  -28.690 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.278   -5.911  -26.556 1.00 0.00
+ATOM     28 C CA THR A 1   28   -1.139   -4.540  -25.112 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -1.939   -1.966  -28.056 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.468    0.987  -25.853 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.657    4.297  -26.951 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.514    6.186  -24.246 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.969    9.137  -23.615 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.899    7.257  -21.857 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.370    4.994  -19.780 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -1.096    7.851  -17.348 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.578    7.597  -14.340 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -4.937    4.100  -13.288 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.134    1.026  -10.892 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.745   -2.081  -12.866 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -5.933   -4.269  -12.112 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.952   -3.070  -15.302 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.352   -5.550  -17.905 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -8.150   -8.468  -15.946 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.881   -9.382  -16.695 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.430  -12.387  -16.549 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.888  -15.400  -17.290 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.189  -14.013  -14.728 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.806  -16.935  -12.155 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.581  -16.108   -8.751 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.705  -17.534   -6.447 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.657  -16.307   -8.626 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.544  -12.459   -7.949 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.290  -13.023   -4.024 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.459  -13.821   -4.484 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.857  -10.210   -6.063 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.808   -8.301   -3.144 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.889   -9.942   -0.193 1.00 0.00
+ATOM     59 C CA ALA A 1   59    2.506   -8.682   -1.759 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.055   -4.792   -2.187 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.503   -4.933    1.737 1.00 0.00
+ATOM     62 C CA ASP A 1   62    5.077   -6.281    2.778 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.463   -5.183   -0.295 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.385   -8.939   -1.275 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.570  -10.390   -4.679 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.746  -12.654   -6.139 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.252  -14.588   -9.555 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.477  -15.405  -10.408 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.176  -16.336  -14.026 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.384  -14.924  -14.771 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.854  -14.682  -17.778 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.312  -11.193  -19.615 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.481   -9.001  -22.167 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.829   -6.345  -25.082 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.806   -3.249  -26.605 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.699   -5.519  -29.164 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.065   -8.877  -27.127 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.362  -11.605  -28.084 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.725  -13.934  -24.977 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.833  -14.126  -24.401 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.562  -15.464  -21.597 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.564  -13.182  -19.283 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.526  -14.263  -16.943 1.00 0.00
+ATOM     84 C CA LEU A 1   84    4.892  -11.340  -14.248 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.402  -10.982  -12.462 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.704   -8.352   -9.668 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.629   -6.183   -8.244 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.739   -3.908   -5.025 1.00 0.00
+ATOM     89 C CA MET A 1   89   13.187   -0.888   -5.469 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.814    1.333   -2.743 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.381    4.873   -3.195 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.269    6.230   -0.859 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.416    6.123    2.643 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.586    2.656    3.002 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.071    3.835    1.725 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.619    2.219   -0.775 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.224    4.622   -3.890 1.00 0.00
+ATOM     98 C CA TYR A 1   98    9.030    2.547   -6.981 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.995   -0.862   -8.083 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.466   -2.206  -11.704 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.767   -5.446  -13.080 1.00 0.00
+ATOM    102 C CA TYR A 1  102    8.034   -7.080  -16.464 1.00 0.00
+ATOM    103 C CA THR A 1  103    5.266   -8.262  -19.037 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.251  -11.411  -21.187 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.632  -12.684  -24.562 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.393  -16.608  -24.126 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.595  -19.684  -22.433 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.464  -21.238  -20.180 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.059  -23.421  -17.281 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.209  -25.232  -19.322 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.522  -24.523  -18.171 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.378  -28.077  -16.712 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.406  -27.972  -14.111 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.773  -24.277  -12.714 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.303  -24.847  -10.947 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.757  -27.256   -8.255 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M3.png b/first_mut/figures/first_mut_M3.png
new file mode 100644
index 0000000000000000000000000000000000000000..7ca59ce59e3497171f8c9b1662bac8883df04bb2
--- /dev/null
+++ b/first_mut/figures/first_mut_M3.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ed45ba27e786824c7d7a13d88273ff7fc0d7237f49b11987686620dc00a57446
+size 532993
diff --git a/first_mut/figures/first_mut_M3.pse b/first_mut/figures/first_mut_M3.pse
new file mode 100644
index 0000000000000000000000000000000000000000..1c826b0729ec968b70e287196a432de675ac8820
Binary files /dev/null and b/first_mut/figures/first_mut_M3.pse differ
diff --git a/first_mut/figures/first_mut_M4.cif b/first_mut/figures/first_mut_M4.cif
new file mode 100644
index 0000000000000000000000000000000000000000..26dca1d24836e3e4ef7ab74df97b0ba4f82ca840
--- /dev/null
+++ b/first_mut/figures/first_mut_M4.cif
@@ -0,0 +1,177 @@
+data_first_mut_M4
+#
+_entry.id first_mut_M4
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P SER A 21 PHE A 24
+HX_2 HELIX_P ASP A 49 LYS A 55
+HX_3 HELIX_P GLN A 57 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 THR A 8
+ST_2 S2 GLN A 63 TYR A 73
+ST_3 S3 GLY A 77 TRP A 81
+ST_4 S4 HIS A 85 ARG A 90
+ST_5 S5 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.208   -5.330  -29.696 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.150   -4.065  -27.532 1.00 0.00
+ATOM      3 C CA LYS A 1    3   11.512   -4.998  -23.657 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.082   -4.290  -21.895 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.133   -2.659  -18.383 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.704   -0.422  -16.179 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.136    1.831  -13.306 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.230    2.099  -10.594 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.188    4.933   -7.771 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.552    3.848   -4.034 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.526    7.526   -2.574 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.615    8.989   -4.787 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -3.199    8.201   -4.323 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.720    4.362   -5.171 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.551    3.405   -7.412 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.552    5.178  -10.919 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.747    4.472  -13.955 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.906    7.744  -13.860 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.117    6.451  -16.901 1.00 0.00
+ATOM     20 C CA ALA A 1   20    5.177    4.242  -19.994 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.164    2.822  -22.103 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.015    2.201  -25.954 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.069   -1.693  -25.147 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.516   -1.879  -23.389 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.653   -0.130  -26.423 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.434   -3.074  -28.968 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.308   -6.171  -26.709 1.00 0.00
+ATOM     28 C CA THR A 1   28   -1.223   -5.020  -25.260 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -2.072   -2.112  -27.917 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.130    0.878  -25.545 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.840    4.520  -26.684 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.555    6.410  -24.133 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.998    9.286  -23.173 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.774    7.575  -21.069 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.432    4.755  -19.609 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.983    7.410  -17.095 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.361    7.642  -13.931 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.074    4.100  -13.596 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.280    0.819  -11.483 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -3.157   -2.522  -13.228 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.514   -4.617  -12.863 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.935   -2.875  -16.136 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.020   -5.767  -18.151 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -7.798   -8.579  -15.967 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.490   -8.967  -17.262 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.126  -11.887  -17.358 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.906  -15.148  -17.668 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.426  -14.690  -14.623 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.743  -17.377  -11.763 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.213  -15.927   -8.301 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.485  -17.740   -6.147 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.606  -16.074   -8.317 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.906  -12.306   -8.070 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.585  -12.086   -4.167 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.847  -13.361   -4.864 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.821   -9.854   -6.420 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.248   -7.823   -3.365 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.906   -9.700   -0.183 1.00 0.00
+ATOM     59 C CA ALA A 1   59    2.813   -9.009   -1.300 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.378   -5.143   -2.204 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.587   -4.629    1.667 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.814   -6.610    2.827 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.601   -5.139    0.453 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.554   -8.687   -1.088 1.00 0.00
+ATOM     65 C CA GLU A 1   65    8.958  -10.480   -4.578 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.631  -13.099   -6.251 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.410  -14.977   -9.685 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.568  -15.692  -10.357 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.126  -16.459  -13.870 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.481  -14.952  -14.255 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.945  -14.421  -17.320 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.088  -11.131  -19.326 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -5.984   -8.896  -21.973 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.432   -6.739  -25.221 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.191   -3.479  -26.643 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.986   -5.447  -28.560 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.761   -8.563  -26.311 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -8.140  -11.176  -27.677 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.571  -14.156  -25.659 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.787  -14.149  -24.451 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.624  -15.203  -21.301 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.572  -12.924  -18.973 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.614  -13.516  -16.554 1.00 0.00
+ATOM     84 C CA LEU A 1   84    4.113  -10.876  -13.647 1.00 0.00
+ATOM     85 C CA HIS A 1   85    7.573  -10.512  -11.785 1.00 0.00
+ATOM     86 C CA LEU A 1   86    6.919   -7.961   -8.857 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.427   -6.604   -7.643 1.00 0.00
+ATOM     88 C CA PRO A 1   88    9.967   -3.791   -4.933 1.00 0.00
+ATOM     89 C CA MET A 1   89   12.830   -1.113   -5.343 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.664    0.834   -2.565 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.278    4.336   -3.115 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.531    5.753   -1.292 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.471    6.280    2.073 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.611    2.890    2.566 1.00 0.00
+ATOM     95 C CA GLU A 1   95   11.822    3.972    2.413 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.466    2.432   -0.425 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.425    4.308   -3.885 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.977    2.310   -7.063 1.00 0.00
+ATOM     99 C CA PHE A 1   99    8.074   -1.035   -8.569 1.00 0.00
+ATOM    100 C CA ILE A 1  100    9.483   -2.351  -12.031 1.00 0.00
+ATOM    101 C CA GLY A 1  101    7.483   -5.434  -13.339 1.00 0.00
+ATOM    102 C CA TYR A 1  102    9.033   -7.435  -16.358 1.00 0.00
+ATOM    103 C CA THR A 1  103    6.213   -8.413  -18.969 1.00 0.00
+ATOM    104 C CA LEU A 1  104    7.206  -11.585  -21.150 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.881  -12.671  -24.187 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.245  -16.549  -24.080 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.776  -19.473  -21.888 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.748  -20.894  -19.754 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.180  -23.364  -17.109 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.218  -25.128  -18.988 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.654  -24.734  -18.179 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.456  -28.490  -17.196 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.321  -28.247  -14.812 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.659  -24.804  -12.823 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.161  -24.823  -11.093 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.730  -27.632   -8.738 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M4.png b/first_mut/figures/first_mut_M4.png
new file mode 100644
index 0000000000000000000000000000000000000000..884667e76822fe1335cbed949822ec8ca6b7a325
--- /dev/null
+++ b/first_mut/figures/first_mut_M4.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:34256c5ad632ae90a9ad6cd5adcd4a1ebbf4894669ca976d9f596c84c060f4ad
+size 527412
diff --git a/first_mut/figures/first_mut_M4.pse b/first_mut/figures/first_mut_M4.pse
new file mode 100644
index 0000000000000000000000000000000000000000..25318a727c6e6a113559df47c86320d72885460a
Binary files /dev/null and b/first_mut/figures/first_mut_M4.pse differ
diff --git a/first_mut/figures/first_mut_M5.cif b/first_mut/figures/first_mut_M5.cif
new file mode 100644
index 0000000000000000000000000000000000000000..51d95fb78d55ea7159ddb60a077066b726f81124
--- /dev/null
+++ b/first_mut/figures/first_mut_M5.cif
@@ -0,0 +1,177 @@
+data_first_mut_M5
+#
+_entry.id first_mut_M5
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P SER A 21 PHE A 24
+HX_2 HELIX_P ASP A 49 LYS A 55
+HX_3 HELIX_P GLN A 57 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 THR A 8
+ST_2 S2 GLN A 63 TYR A 73
+ST_3 S3 GLY A 77 TRP A 81
+ST_4 S4 HIS A 85 ARG A 90
+ST_5 S5 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.932   -5.615  -29.468 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.352   -4.025  -26.759 1.00 0.00
+ATOM      3 C CA LYS A 1    3   11.590   -5.336  -22.989 1.00 0.00
+ATOM      4 C CA SER A 1    4    7.875   -4.707  -21.947 1.00 0.00
+ATOM      5 C CA PHE A 1    5    7.399   -2.676  -18.635 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.266   -0.068  -16.537 1.00 0.00
+ATOM      7 C CA ILE A 1    7    6.897    1.799  -13.402 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.267    2.753  -10.555 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.148    5.472   -7.620 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.173    4.199   -4.031 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.235    7.786   -2.425 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.761    9.167   -5.143 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.864    7.803   -4.226 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.639    4.052   -5.293 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.191    3.255   -7.027 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.790    5.032  -10.600 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.314    4.306  -13.875 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.848    7.340  -13.873 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.465    6.223  -16.624 1.00 0.00
+ATOM     20 C CA ALA A 1   20    5.533    4.503  -20.046 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.478    3.096  -22.257 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.232    1.996  -26.017 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.334   -1.720  -24.848 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.736   -1.390  -23.266 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.819    0.096  -26.447 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.547   -3.030  -28.702 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.457   -6.132  -26.492 1.00 0.00
+ATOM     28 C CA THR A 1   28   -0.952   -4.876  -24.884 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -2.370   -2.642  -27.890 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.001    0.748  -25.991 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.799    4.364  -26.984 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.599    6.590  -24.745 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.836    9.481  -23.691 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.546    7.245  -21.851 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -1.869    4.764  -20.169 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.935    7.411  -17.308 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.465    7.562  -14.327 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.293    4.134  -13.982 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.510    1.292  -11.408 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.943   -2.114  -12.583 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.242   -4.252  -12.185 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -8.034   -2.765  -15.425 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.446   -5.216  -18.084 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -8.019   -8.374  -16.107 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.469   -9.579  -17.540 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.181  -12.340  -17.179 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.721  -15.398  -17.352 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.237  -14.904  -14.345 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.557  -17.475  -11.488 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.071  -16.397   -7.993 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.015  -18.085   -6.076 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.113  -16.287   -8.134 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.417  -12.522   -7.913 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.495  -12.599   -4.008 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.595  -13.562   -4.300 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.564  -10.077   -5.962 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.276   -7.914   -3.051 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.327   -9.817   -0.285 1.00 0.00
+ATOM     59 C CA ALA A 1   59    3.096   -8.464   -1.572 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.109   -4.647   -1.930 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.530   -4.687    1.977 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.863   -6.682    2.799 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.580   -5.162    0.380 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.400   -8.721   -1.069 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.139  -10.258   -4.598 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.397  -12.816   -5.986 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.375  -14.486   -9.547 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.681  -15.477  -10.431 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.144  -16.525  -13.793 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.412  -14.920  -14.461 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.815  -14.381  -17.605 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.453  -10.680  -19.012 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.434   -8.839  -21.961 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.973   -6.292  -24.953 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.761   -3.010  -26.347 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.858   -5.057  -29.049 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.496   -8.504  -27.574 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.489  -10.984  -28.021 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.306  -13.386  -25.113 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.443  -13.199  -24.407 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.362  -15.416  -21.816 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.789  -13.508  -19.250 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.728  -14.390  -16.745 1.00 0.00
+ATOM     84 C CA LEU A 1   84    4.642  -11.221  -14.374 1.00 0.00
+ATOM     85 C CA HIS A 1   85    7.850  -10.970  -12.131 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.034   -8.232   -9.501 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.172   -6.230   -8.282 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.608   -4.226   -4.926 1.00 0.00
+ATOM     89 C CA MET A 1   89   12.974   -1.231   -5.866 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.635    0.834   -2.914 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.677    4.193   -2.938 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.817    5.411   -0.857 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.423    5.902    2.221 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.366    2.636    2.498 1.00 0.00
+ATOM     95 C CA GLU A 1   95   11.716    3.950    2.107 1.00 0.00
+ATOM     96 C CA LEU A 1   96    8.989    2.538   -0.378 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.173    4.529   -3.657 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.787    2.406   -6.695 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.690   -1.006   -8.011 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.635   -2.095  -11.754 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.675   -4.906  -13.666 1.00 0.00
+ATOM    102 C CA TYR A 1  102    8.302   -7.598  -16.028 1.00 0.00
+ATOM    103 C CA THR A 1  103    5.546   -8.931  -18.516 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.206  -11.788  -21.181 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.231  -13.032  -24.350 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.018  -16.982  -24.353 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.294  -20.144  -22.620 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.479  -20.933  -20.543 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.280  -23.067  -17.472 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.252  -25.079  -19.228 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.474  -24.410  -18.365 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.417  -27.952  -16.746 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.194  -28.027  -14.434 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.880  -24.461  -12.768 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.232  -25.272  -10.964 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.723  -27.609   -8.234 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M5.png b/first_mut/figures/first_mut_M5.png
new file mode 100644
index 0000000000000000000000000000000000000000..ffc3dcee766482c3f4229f346fc3c7f80f63d2f7
--- /dev/null
+++ b/first_mut/figures/first_mut_M5.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:aecc887324a0da425721a398753f268bf1ca783233d3dcdeeed6a2d1ae0297e2
+size 546222
diff --git a/first_mut/figures/first_mut_M5.pse b/first_mut/figures/first_mut_M5.pse
new file mode 100644
index 0000000000000000000000000000000000000000..e7430a17e3a947fa3b0c19e6cb1df54506f0fb65
Binary files /dev/null and b/first_mut/figures/first_mut_M5.pse differ
diff --git a/first_mut/figures/first_mut_M6.cif b/first_mut/figures/first_mut_M6.cif
new file mode 100644
index 0000000000000000000000000000000000000000..a8711ca5f784f309c1f48264d95d88cfe19950c1
--- /dev/null
+++ b/first_mut/figures/first_mut_M6.cif
@@ -0,0 +1,176 @@
+data_first_mut_M6
+#
+_entry.id first_mut_M6
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 MET A 1 THR A 8
+ST_2 S2 ILE A 18 ALA A 20
+ST_3 S3 GLN A 63 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 GLY A 94 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.451   -4.799  -29.547 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.450   -3.865  -27.280 1.00 0.00
+ATOM      3 C CA LYS A 1    3   11.526   -4.941  -23.465 1.00 0.00
+ATOM      4 C CA SER A 1    4    7.991   -4.054  -21.903 1.00 0.00
+ATOM      5 C CA PHE A 1    5    7.867   -2.476  -18.356 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.423   -0.563  -15.882 1.00 0.00
+ATOM      7 C CA ILE A 1    7    6.751    1.741  -12.959 1.00 0.00
+ATOM      8 C CA THR A 1    8    3.705    2.317  -10.490 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.101    5.314   -7.870 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.456    4.152   -4.069 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.935    7.668   -2.305 1.00 0.00
+ATOM     12 C CA LEU A 1   12    1.130    9.207   -4.550 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.487    7.863   -3.826 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.722    4.392   -5.390 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.697    3.234   -7.695 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -1.052    4.976  -11.202 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.354    4.185  -14.081 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.499    7.561  -13.849 1.00 0.00
+ATOM     19 C CA PHE A 1   19    5.974    6.028  -16.538 1.00 0.00
+ATOM     20 C CA ALA A 1   20    5.032    3.570  -19.481 1.00 0.00
+ATOM     21 C CA SER A 1   21    7.932    2.896  -22.081 1.00 0.00
+ATOM     22 C CA ASP A 1   22    7.554    1.954  -25.917 1.00 0.00
+ATOM     23 C CA GLY A 1   23    7.426   -1.882  -25.107 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.034   -1.460  -23.209 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.650    0.351  -26.441 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.198   -2.544  -29.079 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.569   -6.024  -27.294 1.00 0.00
+ATOM     28 C CA THR A 1   28   -0.627   -4.946  -25.326 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -1.975   -2.270  -28.005 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.197    0.811  -25.908 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.750    4.351  -26.808 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.401    6.397  -24.170 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.901    9.532  -23.659 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.952    7.805  -21.879 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.589    5.144  -20.182 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.888    7.547  -17.547 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.429    7.620  -14.640 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.124    4.176  -13.702 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.309    1.122  -11.413 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.953   -1.958  -13.520 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.252   -4.092  -13.147 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.930   -2.539  -16.342 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.348   -5.346  -18.674 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -7.910   -8.247  -16.411 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.602   -9.236  -17.317 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -13.965  -12.381  -17.165 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.363  -15.317  -17.388 1.00 0.00
+ATOM     48 C CA THR A 1   48   -8.586  -14.021  -14.807 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.372  -16.837  -12.103 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.344  -15.794   -8.846 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.686  -17.515   -6.573 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.426  -15.920   -8.076 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.624  -12.104   -7.646 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.390  -12.765   -3.781 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.478  -13.497   -3.966 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -1.084   -9.984   -5.835 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.736   -7.730   -2.983 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -1.232   -9.671    0.138 1.00 0.00
+ATOM     59 C CA ALA A 1   59    2.439   -9.312   -1.252 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.531   -5.364   -1.914 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.472   -5.155    1.949 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.902   -6.838    3.079 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.152   -5.335    0.127 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.373   -8.763   -1.528 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.546  -10.397   -4.908 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.694  -12.743   -6.263 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.604  -14.498   -9.778 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.880  -15.704  -10.367 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.412  -16.787  -13.841 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.192  -15.273  -14.483 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.694  -14.642  -17.507 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.100  -11.061  -19.170 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -5.882   -9.078  -22.098 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.106   -6.442  -24.971 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.187   -3.424  -26.644 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.878   -5.742  -28.296 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.126   -8.839  -25.921 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.307  -11.126  -27.530 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.294  -14.200  -25.306 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.521  -14.860  -24.167 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.423  -15.550  -20.887 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.692  -13.034  -18.572 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.932  -14.254  -16.712 1.00 0.00
+ATOM     84 C CA LEU A 1   84    5.045  -11.088  -14.347 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.306  -10.254  -12.348 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.232   -7.952   -9.204 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.365   -6.160   -7.629 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.073   -3.353   -4.753 1.00 0.00
+ATOM     89 C CA MET A 1   89   13.080   -1.072   -5.875 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.914    0.595   -2.849 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.627    4.087   -3.160 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.631    4.966   -0.797 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.723    5.600    2.625 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.651    2.234    3.219 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.273    3.813    1.807 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.506    2.472   -0.647 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.160    4.708   -3.858 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.663    2.593   -6.870 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.721   -0.944   -7.960 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.938   -2.432  -11.453 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.823   -4.948  -13.551 1.00 0.00
+ATOM    102 C CA TYR A 1  102    8.278   -7.231  -16.439 1.00 0.00
+ATOM    103 C CA THR A 1  103    5.321   -8.402  -18.851 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.401  -11.277  -21.330 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.455  -12.959  -24.326 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.144  -16.983  -24.151 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.597  -20.143  -22.213 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.601  -21.451  -20.095 1.00 0.00
+ATOM    109 C CA ILE A 1  109    3.523  -23.320  -17.349 1.00 0.00
+ATOM    110 C CA PRO A 1  110    0.730  -25.081  -19.458 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.863  -24.557  -18.143 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.468  -28.173  -16.675 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.336  -28.105  -14.293 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.532  -24.640  -12.446 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.267  -25.011  -11.100 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.610  -27.170   -8.331 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M6.png b/first_mut/figures/first_mut_M6.png
new file mode 100644
index 0000000000000000000000000000000000000000..97aef2f47e6dbc6d4348b1a62afb7f54a806e65d
--- /dev/null
+++ b/first_mut/figures/first_mut_M6.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c6e98eada826779dc2cce3ffc8f6e368610f7356be1b6635415c7870c191d3df
+size 446360
diff --git a/first_mut/figures/first_mut_M6.pse b/first_mut/figures/first_mut_M6.pse
new file mode 100644
index 0000000000000000000000000000000000000000..fb24de7a892281cf38736e5a3fcfb5821525a268
Binary files /dev/null and b/first_mut/figures/first_mut_M6.pse differ
diff --git a/first_mut/figures/first_mut_M7.cif b/first_mut/figures/first_mut_M7.cif
new file mode 100644
index 0000000000000000000000000000000000000000..d32e64755bc0da0523627c790f8d9a8fb686b5d4
--- /dev/null
+++ b/first_mut/figures/first_mut_M7.cif
@@ -0,0 +1,176 @@
+data_first_mut_M7
+#
+_entry.id first_mut_M7
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 MET A 1 THR A 8
+ST_2 S2 ILE A 18 ALA A 20
+ST_3 S3 GLN A 63 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 GLY A 94 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    9.853   -7.090  -29.434 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.961   -4.461  -27.442 1.00 0.00
+ATOM      3 C CA LYS A 1    3   11.932   -5.399  -23.632 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.497   -4.401  -22.102 1.00 0.00
+ATOM      5 C CA PHE A 1    5    7.904   -2.671  -18.697 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.667   -0.226  -16.594 1.00 0.00
+ATOM      7 C CA ILE A 1    7    6.553    1.755  -13.303 1.00 0.00
+ATOM      8 C CA THR A 1    8    3.887    2.550  -10.547 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.040    5.337   -7.757 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.537    4.240   -4.023 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.889    7.828   -2.487 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.936    9.245   -4.699 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.715    8.002   -3.721 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.223    4.228   -4.719 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.380    3.321   -7.338 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.794    5.176  -10.826 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.422    4.444  -13.894 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.898    7.498  -13.901 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.372    6.282  -16.787 1.00 0.00
+ATOM     20 C CA ALA A 1   20    5.162    3.609  -19.367 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.026    2.975  -21.846 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.390    1.987  -25.659 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.097   -1.947  -25.265 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.600   -1.697  -23.458 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.837    0.385  -26.379 1.00 0.00
+ATOM     26 C CA GLU A 1   26    2.877   -2.476  -29.066 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.430   -5.750  -26.885 1.00 0.00
+ATOM     28 C CA THR A 1   28   -0.838   -5.075  -24.910 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -1.793   -2.211  -27.591 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.497    0.723  -25.407 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.894    4.190  -26.387 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.604    6.237  -24.084 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.861    9.254  -23.526 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.846    7.536  -21.632 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.578    5.152  -19.373 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -1.209    8.112  -17.135 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.509    7.706  -14.053 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.460    4.339  -13.862 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.490    1.477  -11.414 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.619   -1.538  -13.159 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -5.539   -4.203  -12.449 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.943   -2.943  -15.399 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.796   -5.397  -18.308 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -8.215   -8.566  -16.315 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.886   -9.215  -17.451 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.488  -12.128  -17.073 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -12.038  -15.222  -17.421 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.257  -14.316  -14.766 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.772  -17.084  -12.077 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.126  -15.717   -8.647 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.324  -17.381   -6.415 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.177  -16.224   -8.368 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.139  -12.333   -8.130 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.427  -12.990   -4.240 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.521  -13.691   -4.458 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.972  -10.054   -5.866 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -3.012   -8.144   -3.071 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -1.263   -9.657    0.113 1.00 0.00
+ATOM     59 C CA ALA A 1   59    2.351   -8.873   -1.499 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.117   -4.972   -1.975 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.608   -4.710    1.944 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.858   -6.893    2.618 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.357   -5.467   -0.125 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.804   -8.993   -1.172 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.625  -10.722   -4.591 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.542  -12.645   -6.123 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.505  -14.427   -9.634 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.862  -15.587  -10.646 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.158  -16.605  -14.108 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.441  -14.948  -14.475 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.903  -14.397  -17.571 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.666  -10.896  -19.407 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.825   -9.114  -22.276 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.471   -6.778  -25.159 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.470   -3.645  -26.615 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.866   -5.872  -28.844 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.302   -8.765  -26.219 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.723  -11.326  -27.837 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.140  -14.029  -25.563 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.429  -13.811  -24.219 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.654  -15.376  -21.030 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.678  -13.102  -18.771 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.757  -14.307  -16.502 1.00 0.00
+ATOM     84 C CA LEU A 1   84    4.957  -11.080  -14.325 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.170  -10.739  -11.999 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.104   -7.886   -9.565 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.530   -6.339   -8.343 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.702   -4.328   -5.007 1.00 0.00
+ATOM     89 C CA MET A 1   89   12.823   -1.041   -5.589 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.398    1.228   -2.889 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.210    4.699   -3.032 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.452    5.535   -0.986 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.432    6.223    2.318 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.665    2.821    3.026 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.043    4.148    2.162 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.490    2.730   -0.555 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.250    4.601   -3.935 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.816    2.512   -6.955 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.579   -0.866   -8.152 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.442   -2.436  -11.708 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.554   -5.497  -13.319 1.00 0.00
+ATOM    102 C CA TYR A 1  102    8.544   -7.268  -16.269 1.00 0.00
+ATOM    103 C CA THR A 1  103    5.506   -8.185  -18.666 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.443  -11.212  -21.051 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.797  -12.990  -24.172 1.00 0.00
+ATOM    106 C CA GLY A 1  106    3.706  -16.797  -24.017 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.293  -20.010  -22.164 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.708  -20.998  -20.409 1.00 0.00
+ATOM    109 C CA ILE A 1  109    3.913  -23.279  -17.700 1.00 0.00
+ATOM    110 C CA PRO A 1  110    0.770  -25.002  -19.269 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.970  -24.931  -18.118 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.131  -28.732  -17.117 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.093  -28.216  -14.556 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.821  -24.656  -13.175 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.070  -24.800  -10.901 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.261  -27.248   -8.422 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M7.png b/first_mut/figures/first_mut_M7.png
new file mode 100644
index 0000000000000000000000000000000000000000..2abac12c8cb49629c22d668c6753cb29b7dc9c69
--- /dev/null
+++ b/first_mut/figures/first_mut_M7.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:901685a15f29d6bd1732c85ed7e0fa3bdb55d052960413c33c9016423e59afc3
+size 491599
diff --git a/first_mut/figures/first_mut_M7.pse b/first_mut/figures/first_mut_M7.pse
new file mode 100644
index 0000000000000000000000000000000000000000..912215492416118f33cde71aea45b5f5dd30a656
Binary files /dev/null and b/first_mut/figures/first_mut_M7.pse differ
diff --git a/first_mut/figures/first_mut_M8.cif b/first_mut/figures/first_mut_M8.cif
new file mode 100644
index 0000000000000000000000000000000000000000..fc6f7fd60f39d84fa9ef1326c8f3ee87c9c05d89
--- /dev/null
+++ b/first_mut/figures/first_mut_M8.cif
@@ -0,0 +1,176 @@
+data_first_mut_M8
+#
+_entry.id first_mut_M8
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYTLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 MET A 1 THR A 8
+ST_2 S2 ILE A 18 ALA A 20
+ST_3 S3 GLN A 63 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 GLY A 94 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.927   -5.908  -29.125 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.455   -4.240  -26.604 1.00 0.00
+ATOM      3 C CA LYS A 1    3   12.080   -5.549  -22.933 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.812   -4.157  -21.411 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.452   -1.194  -18.861 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.984    0.066  -16.171 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.523    1.982  -13.041 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.498    2.692  -10.594 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.478    5.470   -7.826 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.596    3.928   -4.279 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.545    7.526   -2.627 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.725    8.993   -5.010 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.986    8.205   -4.041 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.879    4.562   -5.153 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.846    3.067   -7.149 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.997    4.995  -10.602 1.00 0.00
+ATOM     17 C CA ILE A 1   17    0.994    4.012  -13.888 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.508    7.013  -13.960 1.00 0.00
+ATOM     19 C CA PHE A 1   19    5.674    5.821  -17.059 1.00 0.00
+ATOM     20 C CA ALA A 1   20    4.900    3.592  -20.260 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.220    3.047  -22.411 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.183    1.813  -26.230 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.273   -1.832  -24.819 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.633   -1.839  -23.295 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.854   -0.097  -26.310 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.343   -2.818  -29.177 1.00 0.00
+ATOM     27 C CA LEU A 1   27    1.861   -6.205  -27.694 1.00 0.00
+ATOM     28 C CA THR A 1   28   -1.186   -4.767  -25.568 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -2.897   -2.361  -28.232 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.550    0.654  -25.700 1.00 0.00
+ATOM     31 C CA SER A 1   31   -2.138    4.159  -26.724 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.394    6.083  -24.356 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -2.014    9.042  -23.382 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.977    7.323  -21.478 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.518    4.826  -19.530 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -1.126    7.821  -17.197 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.131    8.184  -13.744 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.201    4.822  -13.337 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.617    1.444  -11.362 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.598   -1.542  -12.754 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -5.755   -3.907  -12.599 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.481   -2.328  -15.803 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.365   -5.296  -18.221 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -7.897   -8.243  -16.013 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.447   -9.430  -17.268 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -13.810  -12.560  -16.525 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.539  -15.599  -17.742 1.00 0.00
+ATOM     48 C CA THR A 1   48   -8.953  -14.637  -14.986 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.785  -17.384  -12.276 1.00 0.00
+ATOM     50 C CA TYR A 1   50  -10.318  -15.247   -9.237 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.852  -16.732   -6.511 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.476  -16.284   -8.473 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.572  -12.453   -8.185 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.123  -12.854   -4.251 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.302  -13.584   -4.904 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.750   -9.975   -6.561 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.595   -7.822   -3.684 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -1.420   -9.725   -0.383 1.00 0.00
+ATOM     59 C CA ALA A 1   59    2.476   -9.426   -1.146 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.266   -5.781   -2.566 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.594   -4.846    1.254 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.651   -6.935    2.781 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.304   -5.251    0.282 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.296   -8.625   -1.499 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.656  -10.272   -4.774 1.00 0.00
+ATOM     66 C CA ILE A 1   66    7.079  -12.914   -6.069 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.680  -14.423   -9.690 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.873  -15.435  -10.327 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.087  -16.192  -13.740 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.578  -14.911  -14.700 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -5.192  -14.256  -17.706 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.573  -10.670  -19.312 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.717   -8.726  -22.033 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.966   -6.152  -24.937 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -8.315   -3.232  -26.504 1.00 0.00
+ATOM     76 C CA SER A 1   76  -10.616   -5.671  -28.594 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.954   -9.110  -26.756 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.649  -11.139  -27.542 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.032  -13.857  -25.094 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.267  -13.401  -24.023 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.256  -15.266  -21.181 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.917  -13.279  -18.573 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.943  -14.597  -16.280 1.00 0.00
+ATOM     84 C CA LEU A 1   84    5.115  -11.372  -14.162 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.250  -10.700  -11.896 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.054   -8.107   -9.147 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.186   -6.117   -7.789 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.308   -3.211   -5.181 1.00 0.00
+ATOM     89 C CA MET A 1   89   13.163   -0.668   -5.974 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.742    1.207   -2.900 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.832    4.553   -2.909 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.455    5.042    0.012 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.526    5.759    3.320 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.666    2.406    3.338 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.356    4.234    2.250 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.632    2.849   -0.186 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.365    4.576   -3.644 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.935    2.311   -6.637 1.00 0.00
+ATOM     99 C CA PHE A 1   99    8.018   -1.115   -8.438 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.992   -2.580  -12.038 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.792   -5.345  -13.906 1.00 0.00
+ATOM    102 C CA TYR A 1  102    8.261   -7.772  -16.689 1.00 0.00
+ATOM    103 C CA THR A 1  103    5.317   -8.543  -19.169 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.631  -11.532  -21.414 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.101  -13.136  -24.063 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.144  -17.139  -23.942 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.429  -20.184  -22.125 1.00 0.00
+ATOM    108 C CA PHE A 1  108    5.598  -21.104  -19.936 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.190  -23.566  -17.271 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.323  -25.509  -19.257 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.418  -24.910  -18.046 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.282  -28.569  -16.553 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.278  -27.950  -14.112 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.780  -24.312  -12.786 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.303  -24.965  -11.217 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.786  -27.655   -8.648 1.00 0.00
+#
diff --git a/first_mut/figures/first_mut_M8.png b/first_mut/figures/first_mut_M8.png
new file mode 100644
index 0000000000000000000000000000000000000000..e676f77544d784a0298416877e80c7e54312bebc
--- /dev/null
+++ b/first_mut/figures/first_mut_M8.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:122babf33f5717a9184d050125fddf4ae5382d648f316e67ead63d82d754bef6
+size 449024
diff --git a/first_mut/figures/first_mut_M8.pse b/first_mut/figures/first_mut_M8.pse
new file mode 100644
index 0000000000000000000000000000000000000000..0a31e7c7c8d5add5f21d21a0287e39af88b2616d
Binary files /dev/null and b/first_mut/figures/first_mut_M8.pse differ
diff --git a/first_mut/figures/first_mut_alkaline.png b/first_mut/figures/first_mut_alkaline.png
new file mode 100644
index 0000000000000000000000000000000000000000..91e62efac72066542b012a3ec86e1d794d467b24
--- /dev/null
+++ b/first_mut/figures/first_mut_alkaline.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3ea520a9a7e54454ad2af9de27ae23be0bee4343b562ef01a9321ac07011932f
+size 1291446
diff --git a/first_mut/figures/first_mut_structures.png b/first_mut/figures/first_mut_structures.png
new file mode 100644
index 0000000000000000000000000000000000000000..f9f0f606b7f4aad8232570b09b41dcc046c1a608
--- /dev/null
+++ b/first_mut/figures/first_mut_structures.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:967fbb280dbb38a2ff0656c8b41f46d8e93a001f5fc5268cb0a1780681deba19
+size 2459147
diff --git a/first_mut/pseudo_7qf3_0_20.npz b/first_mut/pseudo_7qf3_0_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..ab0f1ab6b2759e86d23af3f41f099d1823ce19ad
--- /dev/null
+++ b/first_mut/pseudo_7qf3_0_20.npz
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diff --git a/first_mut/run_log.txt b/first_mut/run_log.txt
new file mode 100644
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--- /dev/null
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+SPICE n45000 RL run — raw log excerpt of the first clean-code survivors
+Source: HPC SCNet, run_45000.sbatch, 7QF3 (SCALE=45000), 2026-08-14
+===================================================================
+
+Five surviving mutants produced in episode 1:
+
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 50:Q>Y;102:V>Y
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYQLDGEFIPNPLLGL (steps=20, Q=0.91, aggressive) 伪标签 -> pseudo_7qf3_0_20.npz
+  [note] pred_ca Rg 异常，按野生 Rg 缩放后使用: 102:V>W
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=6.386e20)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 52:T>N;104:L>N
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQANVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQNDGEFIPNPLLGL (steps=20, Q=0.90, aggressive) 伪标签 -> pseudo_7qf3_1_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 50:Q>Y;100:I>N
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDYATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFNGVQLDGEFIPNPLLGL (steps=20, Q=0.93, aggressive) 伪标签 -> pseudo_7qf3_2_20.npz
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 50:Q>W;100:I>M;102:V>E
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDWATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFMGEQLDGEFIPNPLLGL (steps=20, Q=0.91, aggressive) 伪标签 -> pseudo_7qf3_3_20.npz
+  [note] pred_ca Rg 异常，按野生 Rg 缩放后使用: 100:I>N
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=2.007e17)
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 50:Q>W;102:V>Y;103:Q>S
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDWATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGYSLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> pseudo_7qf3_4_20.npz
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 0/400 (T=100K, U=2.382e9)
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MEKSFVITDPRLPDNPIIFA... (n_res=116)
+伪标签回流: 5 条 -> pseudo.tfrecord（加权后 40 条）
+
+Key fields:
+- steps=20  = survived the full episode in Env_fail (pH7.5-8.0/330K)
+- Q=0.90-0.93 = native-contact retention (threshold 0.5); genuine fold retention
+- 突变评估失败 = some candidates blew up at build/equilibrate (U=1e9~1e20); the loop continues
+- pred_ca 回退 wild 骨架 = Head B' is untrained at pre-train (designed path); construction uses wild-type backbone + sidechain rebuilding
+- 新亲本重建成功 = a surviving mutant became the next-generation parent (iterative exploration)
+
+===================================================================
+Later episodes (pH 10.0) — 3 more survivors (reconstructed on re-inspection)
+===================================================================
+NOTE: the original excerpt above captured episode 1 only. After episode 1, the run
+continued and probed an ALKALINE collapse environment (pH 10.0 / 330 K), producing
+three additional survivors. Their log lines were NOT captured in this excerpt (only the
+episode-1 section was pulled at the time); they were rediscovered as archived
+pseudo-labels and reconstructed here from the .npz files (seq + env + coords).
+Per-mutant Q was re-derived from the archived coordinates (run's native-contact definition,
+validated against episode-1 survivors 0-4 to within 0.02).
+
+  [env] pH=10.00 / T=330K / ionic=0.0
+  存活突变体 (steps=20, Q=0.909 — re-derived)  伪标签 -> pseudo_7qf3_5_20.npz  [1:M>A; 2:E>L; 3:K>T]
+  存活突变体 (steps=20, Q=0.905 — re-derived)  伪标签 -> pseudo_7qf3_6_20.npz  [1:M>P; 2:E>K]
+  存活突变体 (steps=20, Q=0.912 — re-derived)  伪标签 -> pseudo_7qf3_7_20.npz  [1:M>W; 2:E>Q]
+
+伪标签回流（累计）: 8 条 -> pseudo.tfrecord
+
diff --git a/fourth_mut/.DS_Store b/fourth_mut/.DS_Store
new file mode 100644
index 0000000000000000000000000000000000000000..86e991e50386b5d456f28b0709c6c2c8904ea7f2
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diff --git a/fourth_mut/README.md b/fourth_mut/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..253664ab1fd9ced06563365f8c61cc873d798ae9
--- /dev/null
+++ b/fourth_mut/README.md
@@ -0,0 +1,36 @@
+# fourth_mut — 7QF3 (miniSOG R57Q), 4th RL mutation batch
+
+**Generated:** 2026-08-14 (HPC)
+**Parent:** 7QF3 (miniSOG R57Q, *Arabidopsis thaliana*, 116 aa, LOV/PAS fold)
+
+## Data files
+
+| File | Description |
+| :--- | :--- |
+| `posttrain/coverage.csv` | Path A environment coverage: per-episode collapse points (env_fail), pH/T |
+| `posttrain/metrics.csv` | RL metrics: per-episode timing, buffer size, survivors, SAC losses |
+| `posttrain/pathb_candidates.csv` | All Path B candidates: mutations, strategy, fitness, Q, survived |
+| `pseudo_7qf3_epNNN_M_20.npz` | Surviving-mutant pseudo-labels (`coords` 116×3 + `seq` + `env`) |
+
+## Batch statistics
+
+- 10 episodes (ep0–9), 56 candidates, **40 survivors (71%)**
+- 28 pseudo-label files, all `coords (116,3)` valid
+- Mean 4.85 mutations per survivor (relative to wild type)
+
+## Consensus mutations (across survivors)
+
+| Mutation | Survivor fraction | Chemistry |
+| :--- | :--- | :--- |
+| L70→H | 37/40 (92%) | hydrophobic → basic imidazole |
+| H85→D | 32/40 (80%) | basic → acidic |
+| L113→S | 24/40 (60%) | hydrophobic → polar |
+| L116→Y | 24/40 (60%) | hydrophobic → aromatic |
+| K3→S | 16/40 (40%) | basic → polar |
+
+## Physical interpretation
+
+1. **Cross-episode interface convergence (core signal):** the Cα neighborhoods of the N-terminal residues (3/7/85) all contact the C-terminal 100–103 strand — the same N-term↔C-term sheet interface as the first-generation rescue sites (100/102/103). The physics engine repeatedly rediscovers the same fragile interface across generations, a convergence a random mutator would not reproduce.
+2. **N-terminal false-positive warning:** residues 1–3 form a free, solvent-exposed tail with no core contacts and absorbed many exploratory attempts (position 1: 21 substitutions); any tail mutation trivially passes the short-window Q-gate. **Treat tail mutations as likely false positives**; the real signal is the core-interface L70H/H85D.
+3. **SAC not yet trained:** losses NaN, alpha constant at 1.0, buffer ≤ 161 — this generation's output is exploration + engine screening, not a learned policy.
+
diff --git a/fourth_mut/posttrain/coverage.csv b/fourth_mut/posttrain/coverage.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2b155665737fe3c089659d44ef9dfe91c0de23e7
--- /dev/null
+++ b/fourth_mut/posttrain/coverage.csv
@@ -0,0 +1,14 @@
+ep,ph,temp,kind
+-1,7.0,298.0,anchor
+-1,12.0,303.0,pathA_plus
+-1,2.0,293.0,pathA_minus
+0,6.119693577289581,312.03988703526556,env_fail
+1,5.732398599386215,304.04288616776466,env_fail
+2,7.030759811401367,305.2127383649349,env_fail
+3,2.0330459475517273,279.5576767921448,env_fail
+4,6.278289467096329,310.7881667241454,env_fail
+5,5.524416267871857,306.8325076699257,env_fail
+6,7.387633264064789,296.33725821971893,env_fail
+7,6.0,305.0244079083204,env_fail
+8,10.0,303.0,env_fail
+9,10.0,303.0,env_fail
diff --git a/fourth_mut/posttrain/metrics.csv b/fourth_mut/posttrain/metrics.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8434d616f90020501d9d2ffbd5b9c65ef6f6aff9
--- /dev/null
+++ b/fourth_mut/posttrain/metrics.csv
@@ -0,0 +1,10 @@
+ep,t,alpha,buffer,a_survive,a_crashed,n_survivors,conf_loss,critic_loss,actor_loss,alpha_loss
+0,1673.1,1.0,20,20,1,3,nan,nan,nan,nan
+1,3080.5,1.0,40,20,1,3,nan,nan,nan,nan
+2,3935.2,1.0,60,20,1,3,nan,nan,nan,nan
+3,5517.1,1.0,80,20,1,8,nan,nan,nan,nan
+4,7049.0,1.0,100,20,1,7,nan,nan,nan,nan
+5,7719.2,1.0,120,20,1,2,nan,nan,nan,nan
+6,8090.3,1.0,140,20,1,0,nan,nan,nan,nan
+7,9411.1,1.0,160,20,1,1,nan,nan,nan,nan
+8,10680.0,1.0,161,1,1,0,nan,nan,nan,nan
diff --git a/fourth_mut/posttrain/pathb_candidates.csv b/fourth_mut/posttrain/pathb_candidates.csv
new file mode 100644
index 0000000000000000000000000000000000000000..78076d23bdeed88abdc1777cd9d7d3b5fb824e97
--- /dev/null
+++ b/fourth_mut/posttrain/pathb_candidates.csv
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index 0000000000000000000000000000000000000000..6b32167f42782827f80d7fb2f4e72eda3689c171
--- /dev/null
+++ b/fourth_mut/pseudo_7qf3_ep004_6_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8d1e1830050e84bf4f3f0f745a3aabb5f5cf1b28b354f24821ff635efdb5daf0
+size 2622
diff --git a/fourth_mut/pseudo_7qf3_ep005_0_20.npz b/fourth_mut/pseudo_7qf3_ep005_0_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..579c2112abb77d415b05f7e231875c84a02d5915
--- /dev/null
+++ b/fourth_mut/pseudo_7qf3_ep005_0_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2d0ce68b858dd300a7b25f21c54f4dbc9edab32a19c8950e1610afbcb62df8b7
+size 2622
diff --git a/fourth_mut/pseudo_7qf3_ep005_1_20.npz b/fourth_mut/pseudo_7qf3_ep005_1_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..082fbd36f072b707a499375e066eaffeff7b6ace
--- /dev/null
+++ b/fourth_mut/pseudo_7qf3_ep005_1_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a4d88377ad14db8ed2c23706aaea6019ce3e6594ce6963bb4e08f07da68de40c
+size 2622
diff --git a/fourth_mut/pseudo_7qf3_ep007_0_20.npz b/fourth_mut/pseudo_7qf3_ep007_0_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..3d8e3edaa47994c522742e3003d538d3eabd0ff5
--- /dev/null
+++ b/fourth_mut/pseudo_7qf3_ep007_0_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6dea049fcf40923977974cbd2bb52573b6f2b6086a53fa43aefaf34b7d4f4ea6
+size 2622
diff --git a/fourth_mut/pseudo_7qf3_ep009_0_20.npz b/fourth_mut/pseudo_7qf3_ep009_0_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..00a3408f1b5d21e3e7e072220af1e9c4f64b5f63
--- /dev/null
+++ b/fourth_mut/pseudo_7qf3_ep009_0_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:af52211c6105b246a13ba941bcc7a020982952461974c59af4465bc9cb768b8a
+size 2622
diff --git a/second_mut/.DS_Store b/second_mut/.DS_Store
new file mode 100644
index 0000000000000000000000000000000000000000..e7883011f0c8b97eb17cf50599deec4e53cbe77b
Binary files /dev/null and b/second_mut/.DS_Store differ
diff --git a/second_mut/README.md b/second_mut/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..cbb90de062bfc8dcbaa91fe1de4aa4f01583f6bb
--- /dev/null
+++ b/second_mut/README.md
@@ -0,0 +1,76 @@
+# 🏆 SPICE second_mut — Second survivor batch (acidic collapse, pH 2.0)
+
+> **Milestone date: 2026-08-14**
+> Second independent survivor batch from the clean pipeline — this time rescuing 7QF3
+> (miniSOG) in an **acidic collapse environment (pH 2.0 / 330 K)**. Same Q quality as the
+> first batch (`first_mut`), but a distinct rescue strategy.
+> (Produced after the Head B' alias + `_sane_ca` local-clash guard fix restored mutant
+> construction via the wild-type-backbone fallback.)
+
+---
+
+## Protein
+
+- **7QF3** = miniSOG (R57Q mutant), *Arabidopsis thaliana*, flavoprotein photosensitizer (same as first_mut)
+- 116 residues (the modeled chain)
+
+## Rescue environment (Env_fail)
+
+- **pH 2.0 / 330 K / ionic 0** — strongly acidic stress
+- 7QF3 collapses here; the mutants below survive the full 20-step window here
+
+## Five surviving mutants (episode 1)
+
+| File | Mutations | Q | steps | Strategy |
+|---|---|---|---|---|
+| `pseudo_7qf3_0_20.npz` | 50:Q>K | 0.92 | 20 | aggressive |
+| `pseudo_7qf3_1_20.npz` | 4:S>Y; 49:D>K | 0.90 | 20 | aggressive |
+| `pseudo_7qf3_2_20.npz` | 4:S>F; 36:L>W; 49:D>K | 0.89 | 20 | aggressive |
+| `pseudo_7qf3_3_20.npz` | 3:K>Y | 0.92 | 20 | aggressive |
+| `pseudo_7qf3_4_20.npz` | 47:E>K | 0.91 | 20 | aggressive |
+
+- **Q-gate threshold 0.5; all scored 0.89–0.92** → genuine fold retention
+
+## Mutation pattern (tentative — hypothesis, not proven)
+
+- **K additions cluster at 47/49/50 (4/5)** — the N-terminal cap region of the main helix
+  (residues 50–59). Lys is helix-N-cap-favorable → tentative hypothesis: *stabilizing the
+  helix N-cap under acid-induced unfolding* (at pH 2, protonated Asp/Glu disrupt helix capping).
+- **Aromatic additions at 3/4/36 (4/5)** (Y/F/W) — packing restoration.
+- Note: positional convergence is **weaker** than `first_mut` (no position hits 3+/5);
+  the strategy-level convergence (K + aromatic) is real, but the exact mechanism is a
+  hypothesis pending collapse-mechanism analysis.
+
+## Structure quality (verified 2026-08-14, `analysis_metrics.csv`)
+
+| Metric | Value | Reading |
+|---|---|---|
+| Rg | 14.44–14.56 Å | correct compact size for 116 aa ✅ |
+| Adjacent Cα bond | 3.95–3.96 Å | proper chain geometry ✅ |
+| Helix content | 23.3–27.6% | plausible α-helical level ✅ |
+| Nearest non-adjacent pair | 4.11–4.41 Å | no clashes ✅ |
+| Q (re-derived vs log) | 0.89–0.92, **exact match** | genuine fold retention ✅ |
+
+> Q recomputed from archived coordinates (run's native-contact definition, ref = 7QF3 Cα,
+> cutoff 8 Å) matches the run log exactly.
+
+## Honest caveats
+
+- Q validates **structural** retention, not **function** (cofactor binding / photosensitizer activity unverified)
+- The helix-N-cap mechanism is a **hypothesis**; it needs collapse-mechanism analysis (where does pH-2 unfolding start?) and single-mutant controls
+- This is the **third collapse environment** (pH 7.5–8 `first_mut`, pH 10 alkaline, pH 2 acidic) — strengthens the "loop adapts the rescue chemistry to the environment" claim
+
+## Paper placement
+
+- Candidate: third-environment evidence in §3.3 ("strategy adapts per environment"), pending the full run + possible additional survivors
+- Reference: same ref 21 (Lafaye 2022)
+
+## Files
+
+```
+second_mut/
+├── README.md                    # this milestone record
+├── analysis_metrics.csv         # structure-quality metrics (uniform method)
+├── run_log.txt                  # raw HPC run-log excerpt (acidic episode)
+├── pseudo_7qf3_{0..4}_20.npz    # 5 pseudo-labels (seq + env + coords)
+```
diff --git a/second_mut/analysis_metrics.csv b/second_mut/analysis_metrics.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a30bfecbe8c6291e19660c8b23e20bd03e20532e
--- /dev/null
+++ b/second_mut/analysis_metrics.csv
@@ -0,0 +1,6 @@
+file,env_pH,env_T,env_ionic,Rg_A,bond_A,helix_pct,contact_pct,min_nonadj_A
+pseudo_7qf3_0_20,2.00,330.0,0.0,14.44,3.95,23.3,4.3,4.30
+pseudo_7qf3_1_20,2.00,330.0,0.0,14.55,3.96,24.1,4.1,4.11
+pseudo_7qf3_2_20,2.00,330.0,0.0,14.56,3.95,23.3,4.0,4.41
+pseudo_7qf3_3_20,2.00,330.0,0.0,14.54,3.96,25.0,4.1,4.26
+pseudo_7qf3_4_20,2.00,330.0,0.0,14.46,3.96,27.6,4.1,4.31
diff --git a/second_mut/figures/second_mut_M1.cif b/second_mut/figures/second_mut_M1.cif
new file mode 100644
index 0000000000000000000000000000000000000000..1931c016ae9d53e81b74ba1c5fee58279ef69fe9
--- /dev/null
+++ b/second_mut/figures/second_mut_M1.cif
@@ -0,0 +1,176 @@
+data_second_mut_M1
+#
+_entry.id second_mut_M1
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDKATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 PHE A 5
+ST_2 S2 GLN A 63 GLN A 69
+ST_3 S3 ILE A 71 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    9.359   -5.599  -29.520 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.854   -3.801  -27.138 1.00 0.00
+ATOM      3 C CA LYS A 1    3   12.326   -5.195  -23.445 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.809   -4.760  -21.855 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.044   -2.956  -18.456 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.703   -0.458  -16.492 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.205    1.474  -13.381 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.383    2.255  -10.775 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.415    4.777   -7.786 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.455    3.888   -4.078 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.611    7.574   -2.553 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.676    9.144   -4.723 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.911    7.795   -4.245 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.426    3.971   -5.234 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.354    2.946   -7.610 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.476    5.221  -10.835 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.700    4.075  -13.908 1.00 0.00
+ATOM     18 C CA ILE A 1   18    4.276    6.958  -13.803 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.675    5.841  -16.794 1.00 0.00
+ATOM     20 C CA ALA A 1   20    4.872    4.272  -19.851 1.00 0.00
+ATOM     21 C CA SER A 1   21    7.824    2.590  -21.764 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.022    1.808  -25.628 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.023   -2.089  -25.135 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.523   -2.160  -23.255 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.748   -0.208  -26.217 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.315   -3.317  -28.554 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.366   -6.398  -26.210 1.00 0.00
+ATOM     28 C CA THR A 1   28   -1.170   -5.367  -24.795 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -2.175   -2.821  -27.662 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -2.757    0.429  -25.417 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.751    4.153  -26.376 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.787    6.163  -24.114 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.669    8.976  -22.956 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.348    7.131  -20.768 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.037    4.271  -19.433 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.665    7.121  -17.078 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -2.965    7.621  -13.945 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.143    4.387  -13.609 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.672    1.137  -11.416 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -3.105   -2.030  -13.121 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.432   -4.194  -12.630 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.794   -2.040  -15.628 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.491   -4.761  -18.233 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -7.998   -7.900  -16.357 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.568   -9.102  -17.104 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -13.594  -12.489  -17.041 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.076  -15.356  -17.919 1.00 0.00
+ATOM     48 C CA THR A 1   48   -8.623  -14.080  -15.106 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.332  -17.104  -12.632 1.00 0.00
+ATOM     50 C CA LYS A 1   50   -9.731  -15.304   -9.372 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.500  -17.491   -7.075 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.124  -16.066   -8.470 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.263  -12.271   -8.192 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.372  -12.598   -4.251 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.534  -13.605   -4.577 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.756   -9.983   -6.017 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.483   -7.911   -3.091 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.646   -9.893   -0.186 1.00 0.00
+ATOM     59 C CA ALA A 1   59    2.984   -8.810   -1.367 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.262   -4.956   -2.112 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.218   -4.799    1.719 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.631   -6.261    3.062 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.336   -4.903    0.399 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.443   -8.341   -1.298 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.415  -10.010   -4.713 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.465  -12.526   -5.647 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.541  -14.674   -8.929 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.881  -15.662   -9.978 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.083  -16.399  -13.461 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.514  -15.218  -14.780 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.761  -14.975  -18.006 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.291  -11.170  -18.849 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.214   -9.005  -21.574 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.560   -6.482  -24.587 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.431   -3.402  -26.325 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.964   -5.542  -28.507 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.597   -8.601  -26.158 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.582  -10.813  -27.459 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.316  -14.077  -25.561 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.758  -14.446  -24.218 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.329  -15.405  -21.311 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.770  -12.966  -19.026 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.545  -14.015  -16.437 1.00 0.00
+ATOM     84 C CA LEU A 1   84    4.436  -11.351  -13.486 1.00 0.00
+ATOM     85 C CA HIS A 1   85    7.814  -10.344  -11.906 1.00 0.00
+ATOM     86 C CA LEU A 1   86    6.922   -7.964   -8.871 1.00 0.00
+ATOM     87 C CA GLN A 1   87    9.919   -6.140   -7.039 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.578   -3.489   -4.206 1.00 0.00
+ATOM     89 C CA MET A 1   89   13.092   -0.807   -5.576 1.00 0.00
+ATOM     90 C CA ARG A 1   90   15.039    1.034   -2.711 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.537    4.630   -2.807 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.289    5.875   -0.243 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.386    5.790    3.229 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.630    2.350    3.652 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.440    3.575    1.688 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.589    2.585   -0.875 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.155    4.547   -4.194 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.875    2.484   -7.244 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.989   -1.120   -8.060 1.00 0.00
+ATOM    100 C CA ILE A 1  100    9.003   -2.650  -11.641 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.893   -5.486  -13.492 1.00 0.00
+ATOM    102 C CA VAL A 1  102    8.700   -7.200  -16.537 1.00 0.00
+ATOM    103 C CA GLN A 1  103    5.830   -8.333  -18.921 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.612  -11.524  -21.077 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.544  -12.820  -24.101 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.832  -16.741  -23.993 1.00 0.00
+ATOM    107 C CA GLU A 1  107    3.218  -19.857  -22.192 1.00 0.00
+ATOM    108 C CA PHE A 1  108    6.098  -20.962  -19.721 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.469  -23.356  -17.089 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.453  -25.410  -18.842 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.443  -24.938  -18.240 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -2.964  -28.211  -16.049 1.00 0.00
+ATOM    113 C CA LEU A 1  113    0.331  -28.000  -13.932 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.169  -24.284  -12.683 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -3.803  -25.287  -11.452 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.220  -28.030   -8.978 1.00 0.00
+#
diff --git a/second_mut/figures/second_mut_M1.png b/second_mut/figures/second_mut_M1.png
new file mode 100644
index 0000000000000000000000000000000000000000..cb3dc37542eea203aa37be5132eab6a62fd76688
--- /dev/null
+++ b/second_mut/figures/second_mut_M1.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:421a809f54477d37e4a1985168074abdab9f4fc4f943161e720a0466d0e2967a
+size 511791
diff --git a/second_mut/figures/second_mut_M1.pse b/second_mut/figures/second_mut_M1.pse
new file mode 100644
index 0000000000000000000000000000000000000000..6262163a8b1470748d37c94a0442916474bb49f5
Binary files /dev/null and b/second_mut/figures/second_mut_M1.pse differ
diff --git a/second_mut/figures/second_mut_M2.cif b/second_mut/figures/second_mut_M2.cif
new file mode 100644
index 0000000000000000000000000000000000000000..0de75b85e51006765e02bb457a832aa5ae218e77
--- /dev/null
+++ b/second_mut/figures/second_mut_M2.cif
@@ -0,0 +1,176 @@
+data_second_mut_M2
+#
+_entry.id second_mut_M2
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDKATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 PHE A 5
+ST_2 S2 GLN A 63 GLN A 69
+ST_3 S3 ILE A 71 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.632   -4.898  -28.749 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.606   -3.979  -26.370 1.00 0.00
+ATOM      3 C CA LYS A 1    3   12.039   -5.749  -22.875 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.626   -5.254  -21.100 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.758   -2.667  -18.220 1.00 0.00
+ATOM      6 C CA VAL A 1    6    6.355   -0.386  -16.134 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.939    1.828  -13.349 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.770    2.113  -10.908 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.744    4.518   -7.693 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.005    3.704   -4.215 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.384    7.209   -2.444 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.534    8.986   -4.552 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -3.235    8.029   -4.053 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.786    4.286   -5.254 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.244    3.263   -6.688 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.532    4.821  -10.380 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.295    3.943  -13.771 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.961    6.883  -13.960 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.091    5.764  -17.148 1.00 0.00
+ATOM     20 C CA ALA A 1   20    4.447    4.343  -20.427 1.00 0.00
+ATOM     21 C CA SER A 1   21    7.687    2.711  -21.927 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.213    2.058  -25.778 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.168   -1.798  -24.910 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.440   -1.618  -23.637 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.994   -0.008  -26.968 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.690   -3.275  -29.028 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.350   -6.003  -26.468 1.00 0.00
+ATOM     28 C CA THR A 1   28   -1.252   -4.963  -25.262 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -2.377   -2.238  -28.004 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -2.945    1.060  -25.910 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.788    4.722  -26.892 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.546    6.721  -24.360 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -2.090    9.419  -23.128 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.770    7.253  -21.194 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -1.997    4.636  -19.985 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.691    7.234  -17.261 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.181    7.541  -14.251 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -4.728    4.038  -13.653 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.209    0.933  -11.239 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -3.140   -2.429  -13.003 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.649   -4.262  -12.658 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.818   -2.258  -15.874 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.116   -5.269  -17.776 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -7.795   -8.299  -15.962 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.256   -9.238  -17.519 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.014  -12.078  -17.895 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.532  -15.175  -18.022 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.667  -14.820  -14.579 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -9.110  -17.596  -11.758 1.00 0.00
+ATOM     50 C CA LYS A 1   50  -10.288  -15.668   -8.455 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -8.108  -17.630   -5.892 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.732  -16.463   -7.534 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.847  -12.766   -8.078 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.694  -12.735   -4.109 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.937  -13.986   -4.149 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.681  -10.589   -5.798 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.533   -8.301   -3.158 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.353   -9.914   -0.252 1.00 0.00
+ATOM     59 C CA ALA A 1   59    3.126   -8.880   -1.935 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.396   -4.930   -2.098 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.564   -4.605    1.805 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.983   -6.310    2.880 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.596   -5.218    0.067 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.727   -8.864   -0.988 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.629  -10.408   -4.502 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.998  -12.945   -6.076 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.813  -14.682   -9.598 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.955  -15.446  -10.194 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.482  -16.280  -13.693 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.042  -14.665  -14.719 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.530  -14.520  -17.774 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -4.109  -10.888  -19.307 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.000   -8.886  -22.214 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.421   -6.721  -25.424 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.745   -4.014  -27.332 1.00 0.00
+ATOM     76 C CA SER A 1   76  -10.032   -6.399  -29.535 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.711   -9.229  -26.924 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.463  -11.203  -27.816 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.304  -14.023  -25.326 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.563  -14.410  -24.166 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.184  -15.688  -21.185 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.825  -13.372  -18.767 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.950  -14.249  -16.501 1.00 0.00
+ATOM     84 C CA LEU A 1   84    4.657  -11.427  -13.742 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.028  -10.399  -11.991 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.423   -8.148   -8.818 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.579   -6.059   -7.615 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.827   -3.438   -4.705 1.00 0.00
+ATOM     89 C CA MET A 1   89   13.539   -0.699   -5.685 1.00 0.00
+ATOM     90 C CA ARG A 1   90   15.158    0.730   -2.524 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.355    4.446   -2.574 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.308    5.462   -0.124 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.370    5.955    3.339 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.651    2.441    3.430 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.264    3.660    1.993 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.681    2.405   -0.656 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.618    4.488   -3.892 1.00 0.00
+ATOM     98 C CA TYR A 1   98    9.024    2.412   -6.865 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.923   -1.076   -7.939 1.00 0.00
+ATOM    100 C CA ILE A 1  100    9.078   -2.330  -11.517 1.00 0.00
+ATOM    101 C CA GLY A 1  101    7.522   -5.471  -13.413 1.00 0.00
+ATOM    102 C CA VAL A 1  102    9.235   -7.364  -16.405 1.00 0.00
+ATOM    103 C CA GLN A 1  103    5.935   -8.086  -18.451 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.195  -10.851  -21.128 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.451  -12.469  -24.228 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.447  -16.410  -24.188 1.00 0.00
+ATOM    107 C CA GLU A 1  107    3.783  -20.027  -22.789 1.00 0.00
+ATOM    108 C CA PHE A 1  108    6.017  -20.750  -19.597 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.367  -22.931  -16.751 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.453  -24.976  -18.479 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.373  -24.092  -17.979 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -2.991  -27.659  -16.237 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.032  -27.873  -13.635 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.847  -24.125  -12.594 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.153  -24.967  -10.625 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.246  -27.461   -8.208 1.00 0.00
+#
diff --git a/second_mut/figures/second_mut_M2.png b/second_mut/figures/second_mut_M2.png
new file mode 100644
index 0000000000000000000000000000000000000000..0012a19d69e3ee7d702a3499e244cd9b9e0e15b2
--- /dev/null
+++ b/second_mut/figures/second_mut_M2.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0c5212361fb536e8ac01317a5baf0e19bb073ea57eef3a92f03bc301f12fbf73
+size 521379
diff --git a/second_mut/figures/second_mut_M2.pse b/second_mut/figures/second_mut_M2.pse
new file mode 100644
index 0000000000000000000000000000000000000000..436c7866aae616cdbc87453050028bd512dc262e
Binary files /dev/null and b/second_mut/figures/second_mut_M2.pse differ
diff --git a/second_mut/figures/second_mut_M3.cif b/second_mut/figures/second_mut_M3.cif
new file mode 100644
index 0000000000000000000000000000000000000000..d8423f126332d8bb1327166115e3ee5787a6297e
--- /dev/null
+++ b/second_mut/figures/second_mut_M3.cif
@@ -0,0 +1,176 @@
+data_second_mut_M3
+#
+_entry.id second_mut_M3
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDKATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 PHE A 5
+ST_2 S2 GLN A 63 GLN A 69
+ST_3 S3 ILE A 71 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.969   -5.762  -28.560 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.612   -4.116  -26.194 1.00 0.00
+ATOM      3 C CA LYS A 1    3   12.121   -5.279  -22.427 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.658   -4.450  -20.709 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.606   -2.115  -17.594 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.566   -0.230  -16.004 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.677    1.524  -13.209 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.719    2.252  -10.688 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.483    4.550   -7.444 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.449    3.285   -3.852 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.536    6.902   -2.293 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.518    8.611   -4.330 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -3.328    7.678   -3.891 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -4.363    4.189   -5.338 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.734    3.124   -6.565 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.948    4.824  -10.132 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.255    4.287  -13.311 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.875    7.219  -14.018 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.373    5.939  -16.894 1.00 0.00
+ATOM     20 C CA ALA A 1   20    5.840    3.640  -20.080 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.702    2.401  -22.546 1.00 0.00
+ATOM     22 C CA ASP A 1   22    7.977    0.999  -26.184 1.00 0.00
+ATOM     23 C CA GLY A 1   23    7.435   -2.887  -25.463 1.00 0.00
+ATOM     24 C CA PHE A 1   24    3.878   -1.950  -24.227 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.820   -0.062  -27.509 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.596   -3.352  -29.544 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.385   -6.418  -27.383 1.00 0.00
+ATOM     28 C CA THR A 1   28   -1.002   -5.268  -25.729 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -1.849   -2.117  -27.989 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -2.789    0.818  -25.623 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.692    4.388  -26.918 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.592    6.714  -24.682 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -2.283    9.389  -23.897 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.770    7.155  -21.791 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -2.397    4.570  -20.154 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -1.669    7.364  -17.473 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.494    7.127  -13.988 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -5.613    3.966  -12.989 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.483    0.997  -10.627 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.965   -2.252  -12.331 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.297   -4.360  -12.504 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -7.816   -2.639  -15.706 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.140   -5.242  -18.098 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -7.537   -8.295  -15.948 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.129   -9.083  -17.477 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -13.821  -11.983  -17.163 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.468  -15.153  -17.137 1.00 0.00
+ATOM     48 C CA THR A 1   48   -8.645  -14.318  -14.523 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -9.350  -17.229  -11.864 1.00 0.00
+ATOM     50 C CA LYS A 1   50  -10.121  -15.232   -8.531 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -8.349  -17.297   -5.713 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.977  -16.202   -7.567 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.806  -12.365   -8.053 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.683  -12.378   -4.101 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.896  -13.590   -4.465 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.676  -10.127   -5.994 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.530   -8.120   -3.112 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.236  -10.078   -0.500 1.00 0.00
+ATOM     59 C CA ALA A 1   59    3.332   -8.880   -1.618 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.443   -5.022   -2.038 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.255   -5.034    1.719 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.717   -6.302    3.090 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.266   -5.001    0.296 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.418   -8.337   -1.317 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.537   -9.864   -4.679 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.800  -12.377   -6.032 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.952  -14.255   -9.492 1.00 0.00
+ATOM     68 C CA VAL A 1   68    3.182  -15.121  -10.355 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.525  -16.261  -13.709 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -1.998  -14.979  -14.975 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.315  -14.678  -18.157 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -3.772  -10.961  -19.546 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.569   -8.978  -21.594 1.00 0.00
+ATOM     74 C CA THR A 1   74   -6.058   -6.142  -24.213 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.790   -2.994  -26.127 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.335   -5.124  -29.068 1.00 0.00
+ATOM     77 C CA GLY A 1   77   -9.920   -8.661  -27.537 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.187  -11.383  -28.261 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.148  -13.918  -25.414 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.471  -14.567  -24.069 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.185  -15.810  -21.107 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.908  -13.345  -18.925 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.913  -14.370  -16.562 1.00 0.00
+ATOM     84 C CA LEU A 1   84    5.036  -11.229  -14.123 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.539  -10.676  -12.347 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.683   -7.993   -9.581 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.476   -5.977   -7.732 1.00 0.00
+ATOM     88 C CA PRO A 1   88   11.038   -3.965   -4.392 1.00 0.00
+ATOM     89 C CA MET A 1   89   13.031   -0.696   -5.475 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.897    0.928   -2.455 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.654    4.426   -2.656 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.463    5.009    0.028 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.319    6.137    3.233 1.00 0.00
+ATOM     94 C CA GLY A 1   94   16.091    2.480    3.121 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.573    3.804    1.911 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.615    2.658   -0.388 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.287    4.800   -3.588 1.00 0.00
+ATOM     98 C CA TYR A 1   98    9.152    2.936   -6.948 1.00 0.00
+ATOM     99 C CA PHE A 1   99    8.402   -0.627   -8.204 1.00 0.00
+ATOM    100 C CA ILE A 1  100    9.458   -2.250  -11.629 1.00 0.00
+ATOM    101 C CA GLY A 1  101    7.193   -5.157  -12.928 1.00 0.00
+ATOM    102 C CA VAL A 1  102    7.975   -7.088  -16.275 1.00 0.00
+ATOM    103 C CA GLN A 1  103    5.704   -8.504  -19.254 1.00 0.00
+ATOM    104 C CA LEU A 1  104    7.032  -11.653  -21.286 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.533  -12.988  -23.941 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.190  -16.898  -24.041 1.00 0.00
+ATOM    107 C CA GLU A 1  107    3.139  -20.120  -22.087 1.00 0.00
+ATOM    108 C CA PHE A 1  108    6.191  -20.901  -19.707 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.579  -23.325  -17.105 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.747  -25.270  -19.084 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.036  -24.497  -18.583 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.338  -27.803  -16.736 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.294  -27.863  -14.054 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.827  -24.291  -12.524 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.124  -25.436  -10.738 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.298  -27.789   -8.239 1.00 0.00
+#
diff --git a/second_mut/figures/second_mut_M3.png b/second_mut/figures/second_mut_M3.png
new file mode 100644
index 0000000000000000000000000000000000000000..fd6966dec1db2c4c7a54f8ca386e1eff4af90a13
--- /dev/null
+++ b/second_mut/figures/second_mut_M3.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cbc2f74f935fac034025584af2abb09a08af79f6f502cf33d7ab6fc16078e543
+size 529705
diff --git a/second_mut/figures/second_mut_M3.pse b/second_mut/figures/second_mut_M3.pse
new file mode 100644
index 0000000000000000000000000000000000000000..df29c80423e409b65b0ed2959fb28b5a4772e192
Binary files /dev/null and b/second_mut/figures/second_mut_M3.pse differ
diff --git a/second_mut/figures/second_mut_M4.cif b/second_mut/figures/second_mut_M4.cif
new file mode 100644
index 0000000000000000000000000000000000000000..82f1f17a1836c5c1539d1bc63f6988ac54f0ebb4
--- /dev/null
+++ b/second_mut/figures/second_mut_M4.cif
@@ -0,0 +1,176 @@
+data_second_mut_M4
+#
+_entry.id second_mut_M4
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDKATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 PHE A 5
+ST_2 S2 GLN A 63 GLN A 69
+ST_3 S3 ILE A 71 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    8.972   -5.205  -29.184 1.00 0.00
+ATOM      2 C CA GLU A 1    2   11.639   -3.573  -26.914 1.00 0.00
+ATOM      3 C CA LYS A 1    3   12.306   -5.160  -23.348 1.00 0.00
+ATOM      4 C CA SER A 1    4    8.893   -4.496  -21.445 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.267   -2.637  -17.998 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.595   -0.412  -16.163 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.141    1.630  -13.193 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.158    2.246  -10.637 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.094    4.918   -7.702 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.370    3.856   -3.984 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.332    7.428   -2.275 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.731    9.416   -4.450 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -2.860    7.984   -3.874 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.627    4.291   -5.065 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.662    3.493   -7.450 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.644    5.329  -10.976 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.583    4.040  -13.881 1.00 0.00
+ATOM     18 C CA ILE A 1   18    4.036    7.074  -13.997 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.319    5.931  -17.043 1.00 0.00
+ATOM     20 C CA ALA A 1   20    4.627    4.231  -20.133 1.00 0.00
+ATOM     21 C CA SER A 1   21    7.810    3.007  -22.065 1.00 0.00
+ATOM     22 C CA ASP A 1   22    7.919    1.987  -25.891 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.307   -1.833  -24.911 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.809   -1.967  -23.134 1.00 0.00
+ATOM     25 C CA LEU A 1   25    2.770   -0.286  -26.092 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.450   -3.178  -28.710 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.372   -6.386  -26.614 1.00 0.00
+ATOM     28 C CA THR A 1   28   -0.909   -5.205  -24.721 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -1.709   -2.556  -27.610 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -3.059    0.552  -25.603 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.929    4.216  -26.602 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.672    6.250  -24.420 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.647    8.958  -22.921 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.496    7.018  -21.003 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -1.847    4.444  -19.594 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.625    7.341  -17.173 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -2.937    7.659  -14.024 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -4.962    4.256  -13.558 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.498    1.061  -11.303 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -3.029   -2.116  -13.087 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.388   -4.302  -12.547 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -8.183   -2.716  -15.776 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.324   -5.412  -18.003 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -8.040   -8.424  -16.134 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.548   -9.650  -17.302 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.035  -12.607  -16.534 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.743  -15.634  -17.693 1.00 0.00
+ATOM     48 C CA THR A 1   48   -9.370  -14.627  -14.690 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -9.009  -17.528  -12.101 1.00 0.00
+ATOM     50 C CA LYS A 1   50   -9.802  -15.263   -8.904 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.648  -17.409   -6.336 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.477  -16.379   -8.449 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.370  -12.509   -8.386 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.261  -12.581   -4.438 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.373  -13.294   -4.612 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.816   -9.717   -6.235 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.250   -7.926   -2.990 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.035   -9.984   -0.409 1.00 0.00
+ATOM     59 C CA ALA A 1   59    3.497   -8.658   -1.585 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.385   -4.935   -2.108 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.541   -5.083    1.764 1.00 0.00
+ATOM     62 C CA ASP A 1   62    5.054   -6.367    2.924 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.564   -5.100    0.155 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.726   -8.757   -0.803 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.556  -10.281   -4.295 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.569  -12.463   -5.778 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.423  -14.327   -9.310 1.00 0.00
+ATOM     68 C CA VAL A 1   68    2.730  -15.322  -10.388 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.159  -16.559  -13.634 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.374  -14.912  -14.673 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.687  -14.329  -17.905 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -3.846  -10.701  -19.303 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -5.896   -8.764  -22.153 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.491   -6.399  -25.310 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.640   -3.265  -26.479 1.00 0.00
+ATOM     76 C CA SER A 1   76   -9.738   -5.357  -29.154 1.00 0.00
+ATOM     77 C CA GLY A 1   77   -9.958   -8.814  -27.276 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.174  -11.447  -28.314 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.399  -13.994  -25.401 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.638  -14.368  -24.308 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.347  -15.927  -21.519 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.499  -13.409  -19.110 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.566  -14.187  -16.827 1.00 0.00
+ATOM     84 C CA LEU A 1   84    4.517  -11.268  -14.133 1.00 0.00
+ATOM     85 C CA HIS A 1   85    7.949  -10.689  -12.340 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.621   -8.243   -9.212 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.407   -6.214   -7.330 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.438   -3.414   -4.466 1.00 0.00
+ATOM     89 C CA MET A 1   89   13.156   -0.985   -5.831 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.914    0.921   -2.924 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.448    4.398   -2.718 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.357    4.800   -0.104 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.401    5.893    3.236 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.508    2.503    3.538 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.104    4.098    2.249 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.847    2.437   -0.512 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.602    4.765   -3.666 1.00 0.00
+ATOM     98 C CA TYR A 1   98    9.308    2.991   -6.943 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.999   -0.500   -8.043 1.00 0.00
+ATOM    100 C CA ILE A 1  100    9.026   -2.303  -11.421 1.00 0.00
+ATOM    101 C CA GLY A 1  101    7.408   -5.345  -13.356 1.00 0.00
+ATOM    102 C CA VAL A 1  102    8.798   -7.117  -16.617 1.00 0.00
+ATOM    103 C CA GLN A 1  103    5.856   -8.207  -19.026 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.538  -11.456  -21.042 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.314  -13.067  -23.867 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.381  -16.930  -23.233 1.00 0.00
+ATOM    107 C CA GLU A 1  107    2.843  -20.201  -21.565 1.00 0.00
+ATOM    108 C CA PHE A 1  108    6.097  -21.492  -19.843 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.551  -23.387  -16.847 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.763  -25.461  -18.748 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.081  -24.569  -18.038 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.066  -28.083  -16.435 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.261  -28.146  -13.663 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.991  -24.345  -12.865 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.278  -25.689  -11.139 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.250  -27.833   -8.550 1.00 0.00
+#
diff --git a/second_mut/figures/second_mut_M4.png b/second_mut/figures/second_mut_M4.png
new file mode 100644
index 0000000000000000000000000000000000000000..1e780d5743e09d22b005bfc5f0a57d92d35ba165
--- /dev/null
+++ b/second_mut/figures/second_mut_M4.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:41b4a70244c41f218b158201cdaf553c9efa40180f4c99e85c6c179f1634a572
+size 427944
diff --git a/second_mut/figures/second_mut_M4.pse b/second_mut/figures/second_mut_M4.pse
new file mode 100644
index 0000000000000000000000000000000000000000..db446c28b5727b749ffeb81b0d3f6c3889f6a4cf
Binary files /dev/null and b/second_mut/figures/second_mut_M4.pse differ
diff --git a/second_mut/figures/second_mut_M5.cif b/second_mut/figures/second_mut_M5.cif
new file mode 100644
index 0000000000000000000000000000000000000000..2fcf963dd0f2f49a666389bd70084450d02211bb
--- /dev/null
+++ b/second_mut/figures/second_mut_M5.cif
@@ -0,0 +1,176 @@
+data_second_mut_M5
+#
+_entry.id second_mut_M5
+#
+_struct.title  'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)'
+_struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).'
+#
+_entity.id 1
+_entity.type 'polymer'
+_entity.src_method 'man'
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.pdbx_seq_one_letter_code_can
+;
+MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDKATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+;
+#
+loop_
+_struct_conf.id
+_struct_conf.conf_type_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+HX_1 HELIX_P ASP A 49 ILE A 60
+#
+loop_
+_struct_sheet_range.id
+_struct_sheet_range.sheet_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+ST_1 S1 LYS A 3 PHE A 5
+ST_2 S2 GLN A 63 GLN A 69
+ST_3 S3 ILE A 71 TYR A 73
+ST_4 S4 GLY A 77 TRP A 81
+ST_5 S5 LEU A 83 ARG A 90
+ST_6 S6 LEU A 96 ASP A 105
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+ATOM      1 C CA MET A 1    1    9.026   -4.536  -28.442 1.00 0.00
+ATOM      2 C CA GLU A 1    2   12.100   -3.398  -26.344 1.00 0.00
+ATOM      3 C CA LYS A 1    3   12.734   -5.287  -22.880 1.00 0.00
+ATOM      4 C CA SER A 1    4    9.137   -4.573  -21.540 1.00 0.00
+ATOM      5 C CA PHE A 1    5    8.104   -2.532  -18.295 1.00 0.00
+ATOM      6 C CA VAL A 1    6    5.587   -0.092  -16.499 1.00 0.00
+ATOM      7 C CA ILE A 1    7    7.208    1.796  -13.454 1.00 0.00
+ATOM      8 C CA THR A 1    8    4.345    2.339  -10.809 1.00 0.00
+ATOM      9 C CA ASP A 1    9    4.283    4.691   -7.545 1.00 0.00
+ATOM     10 C CA PRO A 1   10    3.142    3.507   -3.897 1.00 0.00
+ATOM     11 C CA ARG A 1   11    3.371    7.150   -2.383 1.00 0.00
+ATOM     12 C CA LEU A 1   12    0.709    8.784   -4.727 1.00 0.00
+ATOM     13 C CA PRO A 1   13   -3.015    7.410   -4.094 1.00 0.00
+ATOM     14 C CA ASP A 1   14   -3.372    3.670   -5.312 1.00 0.00
+ATOM     15 C CA ASN A 1   15   -0.104    2.984   -7.477 1.00 0.00
+ATOM     16 C CA PRO A 1   16   -0.696    5.191  -10.744 1.00 0.00
+ATOM     17 C CA ILE A 1   17    1.562    4.082  -13.712 1.00 0.00
+ATOM     18 C CA ILE A 1   18    3.927    7.350  -13.938 1.00 0.00
+ATOM     19 C CA PHE A 1   19    6.422    6.422  -16.879 1.00 0.00
+ATOM     20 C CA ALA A 1   20    4.884    4.410  -19.887 1.00 0.00
+ATOM     21 C CA SER A 1   21    8.064    3.117  -21.829 1.00 0.00
+ATOM     22 C CA ASP A 1   22    8.375    2.166  -25.633 1.00 0.00
+ATOM     23 C CA GLY A 1   23    8.425   -1.728  -24.833 1.00 0.00
+ATOM     24 C CA PHE A 1   24    4.967   -1.816  -22.887 1.00 0.00
+ATOM     25 C CA LEU A 1   25    3.086   -0.084  -25.985 1.00 0.00
+ATOM     26 C CA GLU A 1   26    3.549   -3.133  -28.603 1.00 0.00
+ATOM     27 C CA LEU A 1   27    2.547   -6.332  -26.465 1.00 0.00
+ATOM     28 C CA THR A 1   28   -0.820   -5.064  -24.798 1.00 0.00
+ATOM     29 C CA GLU A 1   29   -1.666   -2.451  -27.746 1.00 0.00
+ATOM     30 C CA TYR A 1   30   -2.944    0.805  -25.824 1.00 0.00
+ATOM     31 C CA SER A 1   31   -1.372    4.293  -26.869 1.00 0.00
+ATOM     32 C CA ARG A 1   32    0.711    6.497  -24.357 1.00 0.00
+ATOM     33 C CA GLU A 1   33   -1.946    8.933  -23.000 1.00 0.00
+ATOM     34 C CA GLU A 1   34   -4.661    6.935  -21.072 1.00 0.00
+ATOM     35 C CA ILE A 1   35   -1.928    4.448  -19.517 1.00 0.00
+ATOM     36 C CA LEU A 1   36   -0.901    7.473  -17.182 1.00 0.00
+ATOM     37 C CA GLY A 1   37   -3.259    7.383  -14.077 1.00 0.00
+ATOM     38 C CA ARG A 1   38   -4.849    3.850  -13.943 1.00 0.00
+ATOM     39 C CA ASN A 1   39   -4.030    0.597  -11.725 1.00 0.00
+ATOM     40 C CA GLY A 1   40   -2.658   -2.696  -13.469 1.00 0.00
+ATOM     41 C CA ARG A 1   41   -6.124   -4.555  -12.794 1.00 0.00
+ATOM     42 C CA PHE A 1   42   -8.081   -2.850  -15.799 1.00 0.00
+ATOM     43 C CA LEU A 1   43   -6.882   -5.623  -18.369 1.00 0.00
+ATOM     44 C CA GLN A 1   44   -8.099   -8.608  -16.008 1.00 0.00
+ATOM     45 C CA GLY A 1   45  -11.855   -9.211  -17.288 1.00 0.00
+ATOM     46 C CA PRO A 1   46  -14.335  -12.373  -17.001 1.00 0.00
+ATOM     47 C CA GLU A 1   47  -11.658  -15.188  -16.916 1.00 0.00
+ATOM     48 C CA THR A 1   48   -8.984  -14.338  -14.701 1.00 0.00
+ATOM     49 C CA ASP A 1   49   -8.907  -17.124  -11.949 1.00 0.00
+ATOM     50 C CA LYS A 1   50   -9.665  -15.026   -8.673 1.00 0.00
+ATOM     51 C CA ALA A 1   51   -7.640  -17.294   -6.151 1.00 0.00
+ATOM     52 C CA THR A 1   52   -4.439  -16.488   -8.298 1.00 0.00
+ATOM     53 C CA VAL A 1   53   -5.422  -12.593   -7.918 1.00 0.00
+ATOM     54 C CA GLN A 1   54   -5.043  -12.704   -3.997 1.00 0.00
+ATOM     55 C CA LYS A 1   55   -1.218  -13.676   -4.571 1.00 0.00
+ATOM     56 C CA ILE A 1   56   -0.624  -10.046   -6.041 1.00 0.00
+ATOM     57 C CA GLN A 1   57   -2.475   -7.819   -3.288 1.00 0.00
+ATOM     58 C CA ASP A 1   58   -0.572   -9.688   -0.326 1.00 0.00
+ATOM     59 C CA ALA A 1   59    3.058   -8.670   -1.580 1.00 0.00
+ATOM     60 C CA ILE A 1   60    2.497   -4.787   -2.155 1.00 0.00
+ATOM     61 C CA ARG A 1   61    1.513   -4.492    1.641 1.00 0.00
+ATOM     62 C CA ASP A 1   62    4.898   -6.044    3.074 1.00 0.00
+ATOM     63 C CA GLN A 1   63    7.567   -5.347    0.308 1.00 0.00
+ATOM     64 C CA ARG A 1   64    8.746   -8.793   -0.902 1.00 0.00
+ATOM     65 C CA GLU A 1   65    9.423  -10.145   -4.551 1.00 0.00
+ATOM     66 C CA ILE A 1   66    6.922  -12.884   -6.001 1.00 0.00
+ATOM     67 C CA THR A 1   67    6.971  -14.545   -9.616 1.00 0.00
+ATOM     68 C CA VAL A 1   68    3.122  -15.093  -10.312 1.00 0.00
+ATOM     69 C CA GLN A 1   69    1.103  -15.999  -13.582 1.00 0.00
+ATOM     70 C CA LEU A 1   70   -2.403  -14.570  -14.816 1.00 0.00
+ATOM     71 C CA ILE A 1   71   -4.540  -14.561  -18.078 1.00 0.00
+ATOM     72 C CA ASN A 1   72   -3.683  -10.968  -19.535 1.00 0.00
+ATOM     73 C CA TYR A 1   73   -6.139   -9.109  -22.065 1.00 0.00
+ATOM     74 C CA THR A 1   74   -5.499   -6.736  -25.213 1.00 0.00
+ATOM     75 C CA LYS A 1   75   -7.456   -3.558  -26.826 1.00 0.00
+ATOM     76 C CA SER A 1   76  -10.291   -5.567  -28.844 1.00 0.00
+ATOM     77 C CA GLY A 1   77  -10.776   -8.878  -26.791 1.00 0.00
+ATOM     78 C CA LYS A 1   78   -7.711  -11.091  -27.640 1.00 0.00
+ATOM     79 C CA LYS A 1   79   -6.416  -13.984  -25.257 1.00 0.00
+ATOM     80 C CA PHE A 1   80   -2.676  -14.796  -24.210 1.00 0.00
+ATOM     81 C CA TRP A 1   81   -0.183  -15.956  -21.339 1.00 0.00
+ATOM     82 C CA ASN A 1   82    1.697  -13.390  -19.096 1.00 0.00
+ATOM     83 C CA LEU A 1   83    4.913  -14.073  -16.944 1.00 0.00
+ATOM     84 C CA LEU A 1   84    5.147  -11.093  -14.299 1.00 0.00
+ATOM     85 C CA HIS A 1   85    8.356  -10.625  -12.034 1.00 0.00
+ATOM     86 C CA LEU A 1   86    7.194   -8.086   -9.253 1.00 0.00
+ATOM     87 C CA GLN A 1   87   10.110   -5.969   -7.594 1.00 0.00
+ATOM     88 C CA PRO A 1   88   10.211   -3.488   -4.431 1.00 0.00
+ATOM     89 C CA MET A 1   89   12.680   -0.689   -5.549 1.00 0.00
+ATOM     90 C CA ARG A 1   90   14.808    0.429   -2.494 1.00 0.00
+ATOM     91 C CA ASP A 1   91   16.264    4.064   -2.715 1.00 0.00
+ATOM     92 C CA GLN A 1   92   19.513    4.897   -0.571 1.00 0.00
+ATOM     93 C CA LYS A 1   93   17.554    5.696    2.840 1.00 0.00
+ATOM     94 C CA GLY A 1   94   15.628    2.237    3.126 1.00 0.00
+ATOM     95 C CA GLU A 1   95   12.054    3.661    2.179 1.00 0.00
+ATOM     96 C CA LEU A 1   96    9.703    2.751   -0.921 1.00 0.00
+ATOM     97 C CA GLN A 1   97   10.441    4.823   -4.155 1.00 0.00
+ATOM     98 C CA TYR A 1   98    8.774    2.630   -7.013 1.00 0.00
+ATOM     99 C CA PHE A 1   99    7.717   -0.817   -8.028 1.00 0.00
+ATOM    100 C CA ILE A 1  100    8.781   -2.332  -11.569 1.00 0.00
+ATOM    101 C CA GLY A 1  101    6.748   -5.069  -13.435 1.00 0.00
+ATOM    102 C CA VAL A 1  102    8.053   -7.135  -16.516 1.00 0.00
+ATOM    103 C CA GLN A 1  103    5.568   -8.647  -19.177 1.00 0.00
+ATOM    104 C CA LEU A 1  104    6.599  -11.692  -21.321 1.00 0.00
+ATOM    105 C CA ASP A 1  105    4.577  -12.944  -24.383 1.00 0.00
+ATOM    106 C CA GLY A 1  106    4.740  -16.720  -23.660 1.00 0.00
+ATOM    107 C CA GLU A 1  107    3.112  -19.984  -22.007 1.00 0.00
+ATOM    108 C CA PHE A 1  108    6.125  -21.184  -19.748 1.00 0.00
+ATOM    109 C CA ILE A 1  109    4.435  -23.295  -16.962 1.00 0.00
+ATOM    110 C CA PRO A 1  110    1.458  -25.028  -18.884 1.00 0.00
+ATOM    111 C CA ASN A 1  111   -2.135  -24.065  -17.468 1.00 0.00
+ATOM    112 C CA PRO A 1  112   -3.250  -27.701  -16.469 1.00 0.00
+ATOM    113 C CA LEU A 1  113   -0.397  -28.179  -13.757 1.00 0.00
+ATOM    114 C CA LEU A 1  114   -0.962  -24.526  -12.333 1.00 0.00
+ATOM    115 C CA GLY A 1  115   -4.428  -25.652  -10.692 1.00 0.00
+ATOM    116 C CA LEU A 1  116   -2.496  -27.808   -8.144 1.00 0.00
+#
diff --git a/second_mut/figures/second_mut_M5.png b/second_mut/figures/second_mut_M5.png
new file mode 100644
index 0000000000000000000000000000000000000000..602b37915889c59399d131c66e561b5846ae1774
--- /dev/null
+++ b/second_mut/figures/second_mut_M5.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c9c40bca7f3d9a49cf3cca2b019df744584fae1c96f9b065a8f99065027e54a9
+size 509296
diff --git a/second_mut/figures/second_mut_M5.pse b/second_mut/figures/second_mut_M5.pse
new file mode 100644
index 0000000000000000000000000000000000000000..0a7f3c93087bf9379c462e137a64f3f508e0f285
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diff --git a/second_mut/figures/second_mut_structures.png b/second_mut/figures/second_mut_structures.png
new file mode 100644
index 0000000000000000000000000000000000000000..61dcb1026328008346b542c27b8c6b009a5a2087
--- /dev/null
+++ b/second_mut/figures/second_mut_structures.png
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:99859a5b132add226126d8ca1d431f31007affb5d1da1953471afc8ac2891460
+size 2356436
diff --git a/second_mut/pseudo_7qf3_0_20.npz b/second_mut/pseudo_7qf3_0_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..e2aadabcc24039b2ec6643d91745bdab387503e4
--- /dev/null
+++ b/second_mut/pseudo_7qf3_0_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8f4ec18096d65c6d95fea1299d6018fd99e0c7c55f275d09a507fc976b244b19
+size 2622
diff --git a/second_mut/pseudo_7qf3_1_20.npz b/second_mut/pseudo_7qf3_1_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..bbf39b5f0d120a4bcaf704844839a91a5e415670
--- /dev/null
+++ b/second_mut/pseudo_7qf3_1_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:82e7763db2e6a0576c1c6630b01b473c427b0f02fc23090ed8a5855f72309be1
+size 2622
diff --git a/second_mut/pseudo_7qf3_2_20.npz b/second_mut/pseudo_7qf3_2_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..3e15a6b9505a2d8684f3e810d6d9b684ca599b4f
--- /dev/null
+++ b/second_mut/pseudo_7qf3_2_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e0f99ac267eba994b35063e2577e40c57545f5542319c0c6d12250ed15ba7a1e
+size 2622
diff --git a/second_mut/pseudo_7qf3_3_20.npz b/second_mut/pseudo_7qf3_3_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..9c7a4b7a6f856f41e90de1e956d158991c71781c
--- /dev/null
+++ b/second_mut/pseudo_7qf3_3_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:96be8fdb2525cc77cff3f99490af76622a9da607dc3535b937ac7e29ef2cf0b4
+size 2622
diff --git a/second_mut/pseudo_7qf3_4_20.npz b/second_mut/pseudo_7qf3_4_20.npz
new file mode 100644
index 0000000000000000000000000000000000000000..a644fd1006fdd3814c8602517a4ba17b345780e9
--- /dev/null
+++ b/second_mut/pseudo_7qf3_4_20.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a5af917ea135f58402c5389255266bd76801b6b7b26b92a7643a7e52860adec3
+size 2622
diff --git a/second_mut/run_log.txt b/second_mut/run_log.txt
new file mode 100644
index 0000000000000000000000000000000000000000..321b8d44a834edebef024ae762e9234632fcf44a
--- /dev/null
+++ b/second_mut/run_log.txt
@@ -0,0 +1,36 @@
+SPICE n45000 RL run — second batch (acidic collapse, pH 2.0)
+Source: HPC SCNet, 2026-08-14, 7QF3
+===================================================================
+
+[ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 330.0, 0.0)
+
+Five surviving mutants produced in episode 1 (acidic collapse):
+
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 50:Q>K
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDKATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> pseudo_7qf3_0_20.npz
+
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:S>Y;49:D>K
+  存活突变体: MEKYFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETKQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.90, aggressive) 伪标签 -> pseudo_7qf3_1_20.npz
+
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:S>F;36:L>W;49:D>K
+  存活突变体: MEKFFVITDPRLPDNPIIFASDGFLELTEYSREEIWGRNGRFLQGPETKQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.89, aggressive) 伪标签 -> pseudo_7qf3_2_20.npz
+
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>Y
+  存活突变体: MEYSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> pseudo_7qf3_3_20.npz
+
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>Y;35:I>W;48:T>K
+  突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 54/400 (T=142K, U=3.527e8)
+
+  [warn] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 47:E>K
+  存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPKTDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.91, aggressive) 伪标签 -> pseudo_7qf3_4_20.npz
+
+  [warn] 新亲本 pred_ca 异常，回退 wild 骨架
+  新亲本结构已重建: MEKSFVITDPRLPDNPIIFA... (n_res=116)
+
+伪标签回流: 5 条 -> pseudo.tfrecord（加权后 40 条）
+
+Key fields:
+- steps=20  = survived the full episode in Env_fail (pH2.0/330K)
+- Q=0.89-0.92 = native-contact retention (threshold 0.5); genuine fold retention
+- pred_ca 回退 wild 骨架 = Head A fold not yet engine-buildable (local clashes) → construction
+  uses wild-type backbone + sidechain rebuilding (2026-08-14 guard fix in effect)
diff --git a/seventh_mut/.DS_Store b/seventh_mut/.DS_Store
new file mode 100644
index 0000000000000000000000000000000000000000..2966a81689195036a35ddabad5383878e07ac92b
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diff --git a/seventh_mut/n10/.DS_Store b/seventh_mut/n10/.DS_Store
new file mode 100644
index 0000000000000000000000000000000000000000..7c25f2ad18daa9e5a33f8535f283360f81695017
Binary files /dev/null and b/seventh_mut/n10/.DS_Store differ
diff --git a/seventh_mut/n10/._checkpoints b/seventh_mut/n10/._checkpoints
new file mode 100644
index 0000000000000000000000000000000000000000..ff8003fe927be6d3ce0e2c46328f823d6de8c100
Binary files /dev/null and b/seventh_mut/n10/._checkpoints differ
diff --git a/seventh_mut/n10/._pretrain.yaml b/seventh_mut/n10/._pretrain.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..ff8003fe927be6d3ce0e2c46328f823d6de8c100
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diff --git a/seventh_mut/n10/._runs b/seventh_mut/n10/._runs
new file mode 100644
index 0000000000000000000000000000000000000000..ff8003fe927be6d3ce0e2c46328f823d6de8c100
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diff --git a/seventh_mut/n10/10_119457761.err b/seventh_mut/n10/10_119457761.err
new file mode 100644
index 0000000000000000000000000000000000000000..87c65284102d8dc4ff183c00ec99b10aef9baca9
--- /dev/null
+++ b/seventh_mut/n10/10_119457761.err
@@ -0,0 +1,4093 @@
+2026-08-19 03:50:58.871351: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+2026-08-19 03:50:58.977278: I tensorflow/core/platform/cpu_feature_guard.cc:210] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
+To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
+2026-08-19 03:51:02.064754: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+[2026-08-19 03:51:04,215] [INFO] 数据管线初始结构: MEKSFVITDPRLPDNPIIFASDGFLELTEY... n_res=116
+[2026-08-19 03:51:04,244] [INFO] [自检] reward归一化: True | reward±10clip: True | clampA+B: True | place_sidechain: True | pred_ca默认: True
+[2026-08-19 03:51:04,244] [INFO] [自检] sac防护: u_hist归一化: True | 输入清洗: True | y/q clip: True | q clip: True | y兜底: True | NaN梯度置零: True
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 4 Na+ ion(s) to neutralize net charge (-4.160e).
+[2026-08-19 03:53:34,076] [INFO] 快筛通过: U=-806206.8 kcal/mol，进入双路探索
+2026-08-19 03:53:34.100072: E external/local_xla/xla/stream_executor/cuda/cuda_platform.cc:51] failed call to cuInit: INTERNAL: CUDA error: Failed call to cuInit: UNKNOWN ERROR (303)
+/public/home/redelectricity/miniconda3/envs/spice/lib/python3.12/site-packages/keras/src/saving/saving_lib.py:685: UserWarning: A total of 3 objects could not be loaded. Example error message for object <Dense name=head_b_mutation, built=True>:
+
+Layer 'head_b_mutation' expected 2 variables, but received 0 variables during loading. Expected: ['kernel', 'bias']
+
+List of objects that could not be loaded:
+[<Dense name=head_b_mutation, built=True>, <Dense name=head_c_env_offset, built=True>, <Dense name=head_d_confidence, built=True>]
+  warnings.warn(msg)
+[2026-08-19 03:53:37,941] [INFO] 已加载 Pre-train 权重: ../data/data_efficiency/n10/checkpoints/best_weights.weights.h5
+
RL post-train:   0%|          | 0/40 [00:00<?, ?ep/s]dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 4 Na+ ion(s) to neutralize net charge (-4.160e).
+[2026-08-19 03:56:17,206] [INFO] [anchor] m5 基线: 0.044
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 7 Na+ ion(s) to neutralize net charge (-7.398e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 4 Cl- ion(s) to neutralize net charge (+4.326e).
+[2026-08-19 04:00:03,458] [WARNING] [ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.0, 328.7660928964615, 0.0)
+dedup_altloc: dropped 79 alternate-conformer atoms (1020 -> 941)
+Added 4 Cl- ion(s) to neutralize net charge (+4.326e).
+[2026-08-19 04:01:16,361] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 04:01:16,992] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 58:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.314e) by adding 1 Cl- ion(s).
+[2026-08-19 04:03:04,083] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.91, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep000_0_20.npz
+[2026-08-19 04:03:04,707] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 22:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.326e) by adding 1 Cl- ion(s).
+[2026-08-19 04:04:57,583] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep000_1_20.npz
+[2026-08-19 04:04:58,233] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 22:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.326e) by adding 1 Cl- ion(s).
+[2026-08-19 04:06:51,065] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+[2026-08-19 04:06:51,699] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 58:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.314e) by adding 1 Cl- ion(s).
+[2026-08-19 04:08:38,445] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+[2026-08-19 04:08:39,087] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 60:I>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 04:10:24,681] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAPRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep000_2_20.npz
+[2026-08-19 04:10:25,338] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 22:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.326e) by adding 1 Cl- ion(s).
+[2026-08-19 04:12:16,981] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+[2026-08-19 04:12:17,499] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 04:12:17,505] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDNPIIFA... (n_res=116)
+[2026-08-19 04:12:17,575] [INFO] 伪标签回流: 3 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 24 条）
+[2026-08-19 04:12:17,578] [INFO] [ep 0] alpha=1.000 buffer=20 | wt=MEKSFVITDPRLPDNPIIFA | 1119s
+[2026-08-19 04:12:20,571] [INFO] [ep 0] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:   0%|          | 0/40 [18:42<?, ?ep/s, alpha=1.000, buffer=20, crash=Y, wt=MEKSFVIT]
RL post-train:   2%|▎         | 1/40 [18:42<12:09:34, 1122.42s/ep, alpha=1.000, buffer=20, crash=Y, wt=MEKSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+Added 6 Na+ ion(s) to neutralize net charge (-6.410e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+Added 3 Na+ ion(s) to neutralize net charge (-3.173e).
+[2026-08-19 04:16:03,507] [WARNING] [ep 1] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.31205627322197, 315.84474217891693, 0.0)
+dedup_altloc: dropped 79 alternate-conformer atoms (1018 -> 939)
+Added 3 Na+ ion(s) to neutralize net charge (-3.173e).
+[2026-08-19 04:17:23,765] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 04:17:24,680] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 22:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1016 -> 937)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.827e) by adding 1 Cl- ion(s).
+[2026-08-19 04:19:29,123] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep001_0_20.npz
+[2026-08-19 04:19:30,039] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 22:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1016 -> 937)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.827e) by adding 1 Cl- ion(s).
+[2026-08-19 04:21:35,693] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+[2026-08-19 04:21:36,653] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 47:E>S
+dedup_altloc: dropped 74 alternate-conformer atoms (1010 -> 936)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 04:23:34,854] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPSTDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep001_1_20.npz
+[2026-08-19 04:23:35,792] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:E>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1015 -> 936)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.810e) by adding 1 Cl- ion(s).
+[2026-08-19 04:25:39,303] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASDGFLELTSYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep001_2_20.npz
+[2026-08-19 04:25:40,275] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 15:N>D;29:E>D
+dedup_altloc: dropped 75 alternate-conformer atoms (1013 -> 938)
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.194e) by adding 1 Na+ ion(s).
+[2026-08-19 04:27:54,829] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASDGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep001_3_20.npz
+[2026-08-19 04:27:55,752] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 22:D>S
+dedup_altloc: dropped 79 alternate-conformer atoms (1016 -> 937)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.827e) by adding 1 Cl- ion(s).
+[2026-08-19 04:30:00,551] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+[2026-08-19 04:30:01,341] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 04:30:01,356] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDNPIIFA... (n_res=116)
+[2026-08-19 04:30:01,380] [INFO] 伪标签回流: 7 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 56 条）
+
RL post-train:   2%|▎         | 1/40 [36:23<12:09:34, 1122.42s/ep, alpha=1.000, buffer=40, crash=Y, wt=MEKSFVIT]
RL post-train:   5%|▌         | 2/40 [36:23<11:27:55, 1086.19s/ep, alpha=1.000, buffer=40, crash=Y, wt=MEKSFVIT]dedup_altloc: dropped 79 alternate-conformer atoms (1016 -> 937)
+Added 5 Na+ ion(s) to neutralize net charge (-5.410e).
+dedup_altloc: dropped 79 alternate-conformer atoms (1016 -> 937)
+Added 2 Na+ ion(s) to neutralize net charge (-2.173e).
+[2026-08-19 04:34:21,194] [WARNING] [ep 2] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.70119696855545, 321.844872713089, 0.0)
+dedup_altloc: dropped 79 alternate-conformer atoms (1016 -> 937)
+Added 2 Na+ ion(s) to neutralize net charge (-2.173e).
+[2026-08-19 04:35:46,356] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 04:35:47,446] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 15:N>D;29:E>D
+dedup_altloc: dropped 75 alternate-conformer atoms (1011 -> 936)
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.194e) by adding 1 Na+ ion(s).
+[2026-08-19 04:38:00,438] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep002_0_20.npz
+[2026-08-19 04:38:01,277] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 62:D>R;63:Q>R;116:L>R
+dedup_altloc: dropped 79 alternate-conformer atoms (1024 -> 945)
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 25 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+3.621e) by adding 4 Cl- ion(s).
+[2026-08-19 04:40:08,343] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.92, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep002_1_20.npz
+[2026-08-19 04:40:09,200] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 47:E>S
+dedup_altloc: dropped 74 alternate-conformer atoms (1008 -> 934)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 04:41:59,507] [INFO] 存活突变体: MEKSFVITDPRLPDNPIIFASSGFLELTEYSREEILGRNGRFLQGPSTDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep002_2_20.npz
+[2026-08-19 04:42:00,242] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 04:42:00,262] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 04:42:00,282] [INFO] 伪标签回流: 10 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 80 条）
+
RL post-train:   5%|▌         | 2/40 [48:22<11:27:55, 1086.19s/ep, alpha=1.000, buffer=60, crash=Y, wt=MEKSFVIT]
RL post-train:   8%|▊         | 3/40 [48:22<9:26:23, 918.48s/ep, alpha=1.000, buffer=60, crash=Y, wt=MEKSFVIT]  dedup_altloc: dropped 75 alternate-conformer atoms (1011 -> 936)
+Removed 1 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-6.432e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1011 -> 936)
+Removed 1 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.194e).
+[2026-08-19 04:45:44,637] [WARNING] [ep 3] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.933171182870865, 321.4723710119724, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1011 -> 936)
+Removed 1 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.194e).
+[2026-08-19 04:46:55,718] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 04:46:56,369] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 62:D>R;116:L>R
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+2.910e) by adding 3 Cl- ion(s).
+[2026-08-19 04:48:52,152] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.91, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep003_0_20.npz
+[2026-08-19 04:48:52,781] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 47:E>S
+dedup_altloc: dropped 70 alternate-conformer atoms (1003 -> 933)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 04:50:44,649] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPSTDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep003_1_20.npz
+[2026-08-19 04:50:45,579] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 36:L>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1010 -> 935)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 04:52:48,351] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEIPGRNGRFLQGPETDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.90, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep003_2_20.npz
+[2026-08-19 04:52:49,292] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 46:P>S;47:E>S;48:T>S
+dedup_altloc: dropped 70 alternate-conformer atoms (1001 -> 931)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 04:54:53,523] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGSSSDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL (steps=20, Q=0.90, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep003_3_20.npz
+[2026-08-19 04:54:54,452] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 47:E>S
+dedup_altloc: dropped 70 alternate-conformer atoms (1003 -> 933)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 04:56:54,411] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPSTDQATVQKIQSAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL
+[2026-08-19 04:56:55,204] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 04:56:55,242] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 04:56:55,271] [INFO] 伪标签回流: 14 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 112 条）
+
RL post-train:   8%|▊         | 3/40 [1:03:17<9:26:23, 918.48s/ep, alpha=1.000, buffer=80, crash=Y, wt=MEKSFVIT]
RL post-train:  10%|█         | 4/40 [1:03:17<9:05:31, 909.20s/ep, alpha=1.000, buffer=80, crash=Y, wt=MEKSFVIT]dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 1 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.328e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 2 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+13.782e).
+[2026-08-19 05:01:23,634] [WARNING] [ep 4] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 306.4225342273712, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 2 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+13.782e).
+[2026-08-19 05:02:49,733] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 05:02:50,682] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 63:Q>R
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:05:05,090] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.90, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep004_0_20.npz
+[2026-08-19 05:05:06,016] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 36:L>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1016 -> 941)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:07:14,963] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEIPGRNGRFLQGPETDQATVQKIQSAIRRQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep004_1_20.npz
+[2026-08-19 05:07:15,929] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 59:A>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:09:29,871] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSPIRRQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep004_2_20.npz
+[2026-08-19 05:09:30,716] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 47:E>S
+dedup_altloc: dropped 70 alternate-conformer atoms (1009 -> 939)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.976e) by adding 1 Na+ ion(s).
+[2026-08-19 05:11:27,981] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPSTDQATVQKIQSAIRRQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep004_3_20.npz
+[2026-08-19 05:11:28,840] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.782e) by adding 1 Cl- ion(s).
+[2026-08-19 05:13:40,741] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRQREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep004_4_20.npz
+[2026-08-19 05:13:41,591] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 36:L>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1016 -> 941)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:15:37,021] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEIPGRNGRFLQGPETDQATVQKIQSAIRRQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR
+[2026-08-19 05:15:37,539] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 05:15:37,578] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 05:15:37,608] [INFO] 伪标签回流: 19 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 152 条）
+
RL post-train:  10%|█         | 4/40 [1:21:59<9:05:31, 909.20s/ep, alpha=1.000, buffer=100, crash=Y, wt=MEKSFVIT]
RL post-train:  12%|█▎        | 5/40 [1:21:59<9:35:12, 986.06s/ep, alpha=1.000, buffer=100, crash=Y, wt=MEKSFVIT]dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 2 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.638e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.472e).
+[2026-08-19 05:19:30,220] [WARNING] [ep 5] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (3.379601001739502, 319.8912260532379, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.472e).
+[2026-08-19 05:20:43,668] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 05:20:44,306] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:R>V
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.621e) by adding 1 Na+ ion(s).
+[2026-08-19 05:22:34,779] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep005_0_20.npz
+[2026-08-19 05:22:35,409] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 59:A>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1021 -> 946)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:24:34,421] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSPIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep005_1_20.npz
+[2026-08-19 05:24:35,364] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.472e) by adding 1 Cl- ion(s).
+[2026-08-19 05:26:52,368] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep005_2_20.npz
+[2026-08-19 05:26:53,300] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 36:L>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1018 -> 943)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:28:59,282] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEIPGRNGRFLQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep005_3_20.npz
+[2026-08-19 05:29:00,174] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:L>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.517e) by adding 1 Cl- ion(s).
+[2026-08-19 05:31:21,503] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep005_4_20.npz
+[2026-08-19 05:31:22,401] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.472e) by adding 1 Cl- ion(s).
+[2026-08-19 05:33:35,972] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR
+[2026-08-19 05:33:36,836] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.472e) by adding 1 Cl- ion(s).
+[2026-08-19 05:35:53,193] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR
+[2026-08-19 05:35:54,088] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 52:T>W
+dedup_altloc: dropped 75 alternate-conformer atoms (1026 -> 951)
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:38:14,003] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQAWVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGR (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep005_5_20.npz
+[2026-08-19 05:38:14,740] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 05:38:14,780] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 05:38:14,828] [INFO] 伪标签回流: 25 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 200 条）
+
RL post-train:  12%|█▎        | 5/40 [1:44:36<9:35:12, 986.06s/ep, alpha=1.000, buffer=120, crash=Y, wt=MEKSFVIT]
RL post-train:  15%|█▌        | 6/40 [1:44:36<10:30:16, 1112.26s/ep, alpha=1.000, buffer=120, crash=Y, wt=MEKSFVIT]dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.731e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[2026-08-19 05:42:40,405] [WARNING] [ep 6] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.166250824928284, 324.99619165062904, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[2026-08-19 05:44:06,994] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 05:44:07,903] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.507e) by adding 1 Cl- ion(s).
+[2026-08-19 05:46:33,417] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep006_0_20.npz
+[2026-08-19 05:46:34,208] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:L>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:48:40,412] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep006_1_20.npz
+[2026-08-19 05:48:41,215] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 69:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.507e) by adding 1 Cl- ion(s).
+[2026-08-19 05:50:50,481] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 05:50:51,092] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 36:L>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1014 -> 939)
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:52:41,422] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEIPGRNGRFLQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep006_2_20.npz
+[2026-08-19 05:52:42,056] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:L>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 05:54:43,143] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 05:54:43,773] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1013 -> 938)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.395e) by adding 1 Na+ ion(s).
+[2026-08-19 05:56:33,295] [INFO] 存活突变体: MEPSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep006_3_20.npz
+[2026-08-19 05:56:33,918] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1013 -> 938)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.395e) by adding 1 Na+ ion(s).
+[2026-08-19 05:58:24,638] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 05:58:25,253] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 68:V>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:00:16,731] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITKQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep006_4_20.npz
+[2026-08-19 06:00:17,225] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 06:00:17,263] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 06:00:17,299] [INFO] 伪标签回流: 30 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 240 条）
+
RL post-train:  15%|█▌        | 6/40 [2:06:39<10:30:16, 1112.26s/ep, alpha=1.000, buffer=140, crash=Y, wt=MEKSFVIT]
RL post-train:  18%|█▊        | 7/40 [2:06:39<10:49:32, 1180.98s/ep, alpha=1.000, buffer=140, crash=Y, wt=MEKSFVIT]dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.071e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.507e).
+[2026-08-19 06:04:07,462] [WARNING] [ep 7] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 317.5157056450844, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.507e).
+[2026-08-19 06:05:20,417] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 06:05:21,029] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 68:V>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:07:35,637] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep007_0_20.npz
+[2026-08-19 06:07:36,262] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:L>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:09:57,657] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep007_1_20.npz
+[2026-08-19 06:09:58,550] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:L>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:12:11,315] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 06:12:12,210] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 68:V>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:14:46,827] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 06:14:47,730] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:D>N
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:16:53,315] [INFO] 存活突变体: MEKSFVITDPRLPNDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep007_2_20.npz
+[2026-08-19 06:16:54,209] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 71:I>K
+dedup_altloc: dropped 71 alternate-conformer atoms (1012 -> 941)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.530e) by adding 1 Cl- ion(s).
+[2026-08-19 06:19:13,764] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITVKLKNYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep007_3_20.npz
+[2026-08-19 06:19:14,528] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 06:19:14,583] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 06:19:14,652] [INFO] 伪标签回流: 34 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 272 条）
+
RL post-train:  18%|█▊        | 7/40 [2:25:36<10:49:32, 1180.98s/ep, alpha=1.000, buffer=160, crash=Y, wt=MEKSFVIT]
RL post-train:  20%|██        | 8/40 [2:25:36<10:22:26, 1167.09s/ep, alpha=1.000, buffer=160, crash=Y, wt=MEKSFVIT]dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 7 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.010e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.953e).
+[2026-08-19 06:23:43,466] [WARNING] [ep 8] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.320913672447205, 310.5689543187618, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.953e).
+[2026-08-19 06:25:09,568] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 06:25:10,468] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:L>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:27:22,103] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep008_0_20.npz
+[2026-08-19 06:27:22,729] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:L>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:29:23,608] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 06:29:24,225] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 71:I>K
+dedup_altloc: dropped 71 alternate-conformer atoms (1014 -> 943)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.977e) by adding 1 Cl- ion(s).
+[2026-08-19 06:31:25,368] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITKKLKNYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep008_1_20.npz
+[2026-08-19 06:31:25,979] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:D>K;10:P>K;71:I>K
+dedup_altloc: dropped 71 alternate-conformer atoms (1017 -> 946)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+2.590e) by adding 3 Cl- ion(s).
+[2026-08-19 06:33:27,292] [INFO] 存活突变体: MEKSFVITKKRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITKKLKNYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep008_2_20.npz
+[2026-08-19 06:33:27,901] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:T>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.953e) by adding 1 Cl- ion(s).
+[2026-08-19 06:35:20,077] [INFO] 存活突变体: MEKSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep008_3_20.npz
+[2026-08-19 06:35:20,695] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:37:14,994] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFLQGPETDQATVQKIKSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep008_4_20.npz
+[2026-08-19 06:37:15,497] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 06:37:15,544] [INFO] 新亲本结构已重建: MEKSFVITDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 06:37:15,583] [INFO] 伪标签回流: 39 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 312 条）
+
RL post-train:  20%|██        | 8/40 [2:43:37<10:22:26, 1167.09s/ep, alpha=1.000, buffer=180, crash=Y, wt=MEKSFVIT]
RL post-train:  22%|██▎       | 9/40 [2:43:37<9:49:04, 1140.16s/ep, alpha=1.000, buffer=180, crash=Y, wt=MEKSFVIT] dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 7 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.964e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.999e).
+[2026-08-19 06:41:04,111] [WARNING] [ep 9] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 307.2011085152626, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.999e).
+[2026-08-19 06:42:22,788] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 06:42:23,677] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:T>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.999e) by adding 1 Cl- ion(s).
+[2026-08-19 06:44:36,452] [INFO] 存活突变体: MEKSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep009_0_20.npz
+[2026-08-19 06:44:37,338] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-19 06:46:49,155] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIKSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep009_1_20.npz
+[2026-08-19 06:46:50,035] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:R>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1007 -> 939)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.241e) by adding 1 Na+ ion(s).
+[2026-08-19 06:49:00,286] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep009_2_20.npz
+[2026-08-19 06:49:01,167] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1015 -> 940)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.903e) by adding 1 Na+ ion(s).
+[2026-08-19 06:51:11,458] [INFO] 存活突变体: MEPSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.90, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep009_3_20.npz
+[2026-08-19 06:51:12,337] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 70:L>K;71:I>K
+dedup_altloc: dropped 71 alternate-conformer atoms (1015 -> 944)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.970e) by adding 1 Cl- ion(s).
+[2026-08-19 06:53:51,750] [INFO] 存活突变体: MEKSFVITDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKKKNYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep009_4_20.npz
+[2026-08-19 06:53:52,509] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 06:53:52,573] [INFO] 新亲本结构已重建: MEKSFVIKDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 06:53:52,663] [INFO] 伪标签回流: 44 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 352 条）
+
RL post-train:  22%|██▎       | 9/40 [3:00:14<9:49:04, 1140.16s/ep, alpha=1.000, buffer=200, crash=Y, wt=MEKSFVIK]
RL post-train:  25%|██▌       | 10/40 [3:00:14<9:07:59, 1095.99s/ep, alpha=1.000, buffer=200, crash=Y, wt=MEKSFVIK]dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 7 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.304e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 6 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.999e).
+[2026-08-19 06:58:24,107] [WARNING] [ep 10] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 312.34303972125053, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 6 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.999e).
+[2026-08-19 06:59:49,416] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 06:59:50,419] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.903e) by adding 1 Na+ ion(s).
+[2026-08-19 07:02:04,621] [INFO] 存活突变体: MEPSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep010_0_20.npz
+[2026-08-19 07:02:05,563] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:R>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1009 -> 941)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.241e) by adding 1 Na+ ion(s).
+[2026-08-19 07:04:10,228] [INFO] 存活突变体: MEKSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep010_1_20.npz
+[2026-08-19 07:04:11,077] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 07:06:25,391] [INFO] 存活突变体: MEKSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIKSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep010_2_20.npz
+[2026-08-19 07:06:26,233] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 07:08:37,450] [WARNING] 本集重复存活，跳过重复写盘: MEKSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIKSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 07:08:38,082] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:K>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.903e) by adding 1 Na+ ion(s).
+[2026-08-19 07:10:31,202] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 07:10:31,834] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:D>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1020 -> 945)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.980e) by adding 1 Cl- ion(s).
+[2026-08-19 07:12:26,814] [INFO] 存活突变体: MEKSFVIKKPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.91, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep010_3_20.npz
+[2026-08-19 07:12:27,453] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 58:S>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1022 -> 947)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.590e) by adding 1 Cl- ion(s).
+[2026-08-19 07:14:35,990] [INFO] 存活突变体: MEKSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQKAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep010_4_20.npz
+[2026-08-19 07:14:36,503] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 07:14:36,559] [INFO] 新亲本结构已重建: MEPSFVIKDPRLPDDPIIFA... (n_res=116)
+[2026-08-19 07:14:36,611] [INFO] 伪标签回流: 49 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 392 条）
+[2026-08-19 07:14:37,000] [INFO] [ep 10] Head D 置信度 loss: 0.3519
+[2026-08-19 07:14:37,001] [INFO] [ep 10] alpha=1.000 buffer=220 | wt=MEPSFVIKDPRLPDDPIIFA | 12059s
+[2026-08-19 07:14:37,443] [INFO] [ep 10] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  25%|██▌       | 10/40 [3:20:59<9:07:59, 1095.99s/ep, alpha=1.000, buffer=220, crash=Y, wt=MEPSFVIK]
RL post-train:  28%|██▊       | 11/40 [3:20:59<9:11:44, 1141.52s/ep, alpha=1.000, buffer=220, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 7 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.866e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.097e).
+[2026-08-19 07:18:28,219] [WARNING] [ep 11] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.53082412481308, 309.2222909629345, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1017 -> 942)
+Removed 6 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.097e).
+[2026-08-19 07:19:39,400] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 07:19:40,024] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:D>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1018 -> 943)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.079e) by adding 1 Cl- ion(s).
+[2026-08-19 07:21:32,621] [INFO] 存活突变体: MEPSFVIKKPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep011_0_20.npz
+[2026-08-19 07:21:33,252] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:R>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1007 -> 939)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.143e) by adding 1 Na+ ion(s).
+[2026-08-19 07:23:25,965] [INFO] 存活突变体: MEPSFVIKDPRLPDDPIIFASSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep011_1_20.npz
+[2026-08-19 07:23:26,606] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1019 -> 944)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.729e) by adding 1 Cl- ion(s).
+[2026-08-19 07:25:20,104] [INFO] 存活突变体: MEPSFVIKDKRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep011_2_20.npz
+[2026-08-19 07:25:20,726] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:E>P;4:S>P
+dedup_altloc: dropped 75 alternate-conformer atoms (1016 -> 941)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.055e) by adding 1 Cl- ion(s).
+[2026-08-19 07:27:30,384] [INFO] 存活突变体: MPPPFVIKDPRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep011_3_20.npz
+[2026-08-19 07:27:31,169] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 07:27:31,285] [INFO] 新亲本结构已重建: MEPSFVIKKPRLPDDPIIFA... (n_res=116)
+[2026-08-19 07:27:31,379] [INFO] 伪标签回流: 53 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 424 条）
+
RL post-train:  28%|██▊       | 11/40 [3:33:53<9:11:44, 1141.52s/ep, alpha=1.000, buffer=240, crash=Y, wt=MEPSFVIK]
RL post-train:  30%|███       | 12/40 [3:33:53<8:00:31, 1029.70s/ep, alpha=1.000, buffer=240, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 75 alternate-conformer atoms (1018 -> 943)
+Removed 13 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.225e).
+dedup_altloc: dropped 75 alternate-conformer atoms (1018 -> 943)
+Removed 12 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.079e).
+[2026-08-19 07:32:00,161] [WARNING] [ep 12] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.618993401527405, 309.7658029794693, 0.0)
+dedup_altloc: dropped 75 alternate-conformer atoms (1018 -> 943)
+Removed 12 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.079e).
+[2026-08-19 07:33:36,725] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 07:33:37,656] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:R>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 15 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.161e) by adding 1 Na+ ion(s).
+[2026-08-19 07:35:49,041] [INFO] 存活突变体: MEPSFVIKKPRLPDDPIIFASSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep012_0_20.npz
+[2026-08-19 07:35:50,037] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>K
+dedup_altloc: dropped 75 alternate-conformer atoms (1020 -> 945)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.710e) by adding 1 Cl- ion(s).
+[2026-08-19 07:38:07,111] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFASSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep012_1_20.npz
+[2026-08-19 07:38:08,026] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>I
+dedup_altloc: dropped 75 alternate-conformer atoms (1021 -> 946)
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 07:40:23,250] [INFO] 存活突变体: MEPSFVIKKPRLPDDPIIFISSGFLELTDYSREEILGRNGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep012_2_20.npz
+[2026-08-19 07:40:24,034] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 07:40:24,116] [INFO] 新亲本结构已重建: MEPSFVIKKPRLPDDPIIFA... (n_res=116)
+[2026-08-19 07:40:24,185] [INFO] 伪标签回流: 56 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 448 条）
+
RL post-train:  30%|███       | 12/40 [3:46:46<8:00:31, 1029.70s/ep, alpha=1.000, buffer=260, crash=Y, wt=MEPSFVIK]
RL post-train:  32%|███▎      | 13/40 [3:46:46<7:08:20, 951.88s/ep, alpha=1.000, buffer=260, crash=Y, wt=MEPSFVIK] dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 16 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.464e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 15 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.839e).
+[2026-08-19 07:44:52,829] [WARNING] [ep 13] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.353095531463623, 313.9817736148834, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 15 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.839e).
+[2026-08-19 07:46:08,280] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 07:46:08,917] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>K
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 17 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 07:48:03,594] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFASSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep013_0_20.npz
+[2026-08-19 07:48:04,226] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 19 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-19 07:50:02,394] [INFO] 存活突变体: MEPSFVIKKPRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep013_1_20.npz
+[2026-08-19 07:50:03,047] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:P>K
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 17 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 07:51:57,538] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKKKRLPDDPIIFASSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 07:51:58,187] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 19 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-19 07:53:57,243] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKKPRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 07:53:57,756] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 07:53:57,825] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFA... (n_res=116)
+[2026-08-19 07:53:57,882] [INFO] 伪标签回流: 58 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 464 条）
+
RL post-train:  32%|███▎      | 13/40 [4:00:19<7:08:20, 951.88s/ep, alpha=0.999, buffer=280, crash=Y, wt=MEPSFVIK]
RL post-train:  35%|███▌      | 14/40 [4:00:19<6:34:23, 910.14s/ep, alpha=0.999, buffer=280, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 16 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.804e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 17 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.470e).
+[2026-08-19 07:57:51,464] [WARNING] [ep 14] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.308870255947113, 309.98622581362724, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 17 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.470e).
+[2026-08-19 07:59:04,770] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 07:59:05,389] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:01:05,605] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep014_0_20.npz
+[2026-08-19 08:01:06,530] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:03:21,746] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 08:03:22,766] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:05:37,631] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 08:05:38,555] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 67:T>K
+dedup_altloc: dropped 68 alternate-conformer atoms (1012 -> 944)
+Removed 17 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.470e) by adding 1 Cl- ion(s).
+[2026-08-19 08:08:05,511] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFASSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREIKKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep014_1_20.npz
+[2026-08-19 08:08:06,441] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:10:20,972] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV
+[2026-08-19 08:10:21,763] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 08:10:21,860] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 08:10:21,960] [INFO] 伪标签回流: 60 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 480 条）
+
RL post-train:  35%|███▌      | 14/40 [4:16:43<6:34:23, 910.14s/ep, alpha=0.999, buffer=300, crash=Y, wt=MEPSFVIK]
RL post-train:  38%|███▊      | 15/40 [4:16:43<6:28:30, 932.43s/ep, alpha=0.999, buffer=300, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.960e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 08:14:59,029] [WARNING] [ep 15] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.5215020179748535, 308.25407791137695, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 08:16:26,802] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+
RL post-train:  38%|███▊      | 15/40 [4:22:48<6:28:30, 932.43s/ep, alpha=0.999, buffer=320, crash=Y, wt=MEPSFVIK]
RL post-train:  40%|████      | 16/40 [4:22:48<5:04:38, 761.59s/ep, alpha=0.999, buffer=320, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 08:17:58,180] [WARNING] [ep 16] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 321.0378311276436, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 08:19:25,702] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 08:19:26,652] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 82:N>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:22:14,476] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep016_0_20.npz
+[2026-08-19 08:22:15,287] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:N>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:24:19,596] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep016_1_20.npz
+[2026-08-19 08:24:20,295] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 08:24:20,385] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 08:24:20,457] [INFO] 伪标签回流: 62 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 496 条）
+
RL post-train:  40%|████      | 16/40 [4:30:42<5:04:38, 761.59s/ep, alpha=0.998, buffer=340, crash=Y, wt=MEPSFVIK]
RL post-train:  42%|████▎     | 17/40 [4:30:42<4:18:45, 675.00s/ep, alpha=0.998, buffer=340, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.154e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 08:28:21,029] [WARNING] [ep 17] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.623745501041412, 305.40301847457886, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 08:29:32,905] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 08:29:33,536] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:N>I
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:31:34,274] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep017_0_20.npz
+[2026-08-19 08:31:34,902] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 102:V>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:33:29,415] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep017_1_20.npz
+[2026-08-19 08:33:30,056] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 58:S>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:36:07,039] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGINGRFIQGPETDQATVQKIQCAIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep017_2_20.npz
+[2026-08-19 08:36:07,872] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 08:36:07,966] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 08:36:08,118] [INFO] 伪标签回流: 65 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 520 条）
+
RL post-train:  42%|████▎     | 17/40 [4:42:29<4:18:45, 675.00s/ep, alpha=0.998, buffer=360, crash=Y, wt=MEPSFVIK]
RL post-train:  45%|████▌     | 18/40 [4:42:29<4:11:06, 684.82s/ep, alpha=0.998, buffer=360, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.154e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 22 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.187e).
+[2026-08-19 08:40:39,571] [WARNING] [ep 18] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.689333140850067, 282.34220364689827, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 22 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.187e).
+[2026-08-19 08:42:30,327] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 08:42:31,222] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 102:V>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:44:55,358] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep018_0_20.npz
+[2026-08-19 08:44:56,371] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:S>I;58:S>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1013 -> 945)
+Removed 24 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:47:52,671] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFIISGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQCAIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep018_1_20.npz
+[2026-08-19 08:47:53,602] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:T>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:50:05,672] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQSAIRRRREITKKLINYCKSGKKFWCLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep018_2_20.npz
+[2026-08-19 08:50:06,593] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 58:S>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1011 -> 943)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 08:53:00,232] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQCAIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep018_3_20.npz
+[2026-08-19 08:53:01,048] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 08:53:01,148] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 08:53:01,244] [INFO] 伪标签回流: 69 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 552 条）
+
RL post-train:  45%|████▌     | 18/40 [4:59:23<4:11:06, 684.82s/ep, alpha=0.998, buffer=380, crash=Y, wt=MEPSFVIK]
RL post-train:  48%|████▊     | 19/40 [4:59:23<4:34:11, 783.42s/ep, alpha=0.998, buffer=380, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.347e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.928e).
+[2026-08-19 08:57:17,601] [WARNING] [ep 19] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 292.04788613319397, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1010 -> 942)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.928e).
+[2026-08-19 08:58:39,115] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 08:58:40,033] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>C;58:S>C;59:A>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.652e) by adding 1 Na+ ion(s).
+[2026-08-19 09:00:48,714] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTKSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep019_0_20.npz
+[2026-08-19 09:00:49,347] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 75:K>C;76:S>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1007 -> 939)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.459e) by adding 1 Na+ ion(s).
+[2026-08-19 09:03:00,334] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=232K, U=1.052e8)
+[2026-08-19 09:03:00,978] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 90:R>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1005 -> 937)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.265e) by adding 1 Na+ ion(s).
+[2026-08-19 09:04:49,666] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTKSGKKFWCLLHLQPMCDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep019_1_20.npz
+[2026-08-19 09:04:50,311] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 75:K>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1007 -> 939)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.265e) by adding 1 Na+ ion(s).
+[2026-08-19 09:06:52,125] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKIQSAIRRRREITKKLINYTCSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.89, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep019_2_20.npz
+[2026-08-19 09:06:52,638] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 09:06:52,718] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 09:06:52,810] [INFO] 伪标签回流: 72 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 576 条）
+
RL post-train:  48%|████▊     | 19/40 [5:13:14<4:34:11, 783.42s/ep, alpha=0.997, buffer=400, crash=Y, wt=MEPSFVIK]
RL post-train:  50%|█████     | 20/40 [5:13:14<4:25:57, 797.87s/ep, alpha=0.997, buffer=400, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 20 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.927e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 09:11:09,689] [WARNING] [ep 20] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.569898724555969, 313.61932224035263, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 21 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.315e).
+[2026-08-19 09:12:21,615] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 09:12:22,252] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 75:K>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1005 -> 937)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.685e) by adding 1 Na+ ion(s).
+[2026-08-19 09:14:16,142] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTCSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep020_0_20.npz
+[2026-08-19 09:14:16,776] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 90:R>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1003 -> 935)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.685e) by adding 1 Na+ ion(s).
+[2026-08-19 09:16:06,045] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTKSGKKFWCLLHLQPMCDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep020_1_20.npz
+[2026-08-19 09:16:06,683] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 75:K>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1005 -> 937)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.685e) by adding 1 Na+ ion(s).
+[2026-08-19 09:18:02,149] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTCSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV
+[2026-08-19 09:18:02,781] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:M>C;90:R>C
+dedup_altloc: dropped 64 alternate-conformer atoms (997 -> 933)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.617e) by adding 1 Na+ ion(s).
+[2026-08-19 09:19:52,108] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTKSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep020_2_20.npz
+[2026-08-19 09:19:52,760] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:M>C
+dedup_altloc: dropped 64 alternate-conformer atoms (1002 -> 938)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 09:21:41,760] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTKSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep020_3_20.npz
+[2026-08-19 09:21:42,290] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 09:21:42,372] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 09:21:42,444] [INFO] 伪标签回流: 76 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 608 条）
+[2026-08-19 09:21:42,448] [INFO] [ep 20] Head D 置信度 loss: 0.3604
+[2026-08-19 09:21:42,449] [INFO] [ep 20] alpha=0.997 buffer=420 | wt=MEPSFVIKKKRLPDDPIIFI | 19684s
+[2026-08-19 09:21:43,150] [INFO] [ep 20] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  50%|█████     | 20/40 [5:28:05<4:25:57, 797.87s/ep, alpha=0.997, buffer=420, crash=Y, wt=MEPSFVIK]
RL post-train:  52%|█████▎    | 21/40 [5:28:05<4:21:26, 825.63s/ep, alpha=0.997, buffer=420, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 68 alternate-conformer atoms (1005 -> 937)
+Removed 20 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.780e).
+dedup_altloc: dropped 68 alternate-conformer atoms (1005 -> 937)
+Removed 21 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.845e).
+[2026-08-19 09:25:32,614] [WARNING] [ep 21] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 325.2378552556038, 0.0)
+dedup_altloc: dropped 68 alternate-conformer atoms (1005 -> 937)
+Removed 21 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.845e).
+[2026-08-19 09:26:46,173] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 09:26:46,843] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:M>C
+dedup_altloc: dropped 64 alternate-conformer atoms (999 -> 935)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 09:28:36,850] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep021_0_20.npz
+[2026-08-19 09:28:37,489] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:M>C
+dedup_altloc: dropped 64 alternate-conformer atoms (999 -> 935)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 09:30:34,839] [WARNING] 本集重复存活，跳过重复写盘: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV
+[2026-08-19 09:30:35,757] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:S>K
+dedup_altloc: dropped 68 alternate-conformer atoms (1008 -> 940)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.155e) by adding 1 Cl- ion(s).
+[2026-08-19 09:32:59,080] [INFO] 存活突变体: MEPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTCSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep021_1_20.npz
+[2026-08-19 09:33:00,107] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:T>C
+dedup_altloc: dropped 68 alternate-conformer atoms (1004 -> 936)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 09:35:09,814] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPMRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep021_2_20.npz
+[2026-08-19 09:35:10,622] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 09:35:10,738] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 09:35:11,142] [INFO] 伪标签回流: 79 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 632 条）
+
RL post-train:  52%|█████▎    | 21/40 [5:41:33<4:21:26, 825.63s/ep, alpha=0.997, buffer=440, crash=Y, wt=MEPSFVIK]
RL post-train:  55%|█████▌    | 22/40 [5:41:33<4:06:06, 820.34s/ep, alpha=0.997, buffer=440, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (999 -> 935)
+Removed 20 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.905e).
+dedup_altloc: dropped 64 alternate-conformer atoms (999 -> 935)
+Removed 21 H(s) to resolve clashes.
+[2026-08-19 09:39:44,096] [WARNING] [ep 22] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.0, 266.41766622662544, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (999 -> 935)
+Removed 21 H(s) to resolve clashes.
+[2026-08-19 09:41:11,408] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 09:41:12,344] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:T>C
+dedup_altloc: dropped 64 alternate-conformer atoms (998 -> 934)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 09:43:30,045] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep022_0_20.npz
+[2026-08-19 09:43:30,972] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:S>K
+dedup_altloc: dropped 64 alternate-conformer atoms (1002 -> 938)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.383e) by adding 1 Cl- ion(s).
+[2026-08-19 09:45:53,619] [INFO] 存活突变体: MEPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep022_1_20.npz
+[2026-08-19 09:45:54,543] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:V>C
+dedup_altloc: dropped 64 alternate-conformer atoms (998 -> 934)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 09:48:00,615] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYTCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGC (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep022_2_20.npz
+[2026-08-19 09:48:01,400] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 09:48:01,517] [INFO] 新亲本结构已重建: MEPSFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 09:48:01,970] [INFO] 伪标签回流: 82 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 656 条）
+
RL post-train:  55%|█████▌    | 22/40 [5:54:23<4:06:06, 820.34s/ep, alpha=0.996, buffer=460, crash=Y, wt=MEPSFVIK]
RL post-train:  57%|█████▊    | 23/40 [5:54:23<3:48:13, 805.49s/ep, alpha=0.996, buffer=460, crash=Y, wt=MEPSFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (998 -> 934)
+Removed 20 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.205e).
+dedup_altloc: dropped 64 alternate-conformer atoms (998 -> 934)
+Removed 21 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.271e).
+[2026-08-19 09:52:28,669] [WARNING] [ep 23] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.714051127433777, 306.58370381593704, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (998 -> 934)
+Removed 21 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.271e).
+[2026-08-19 09:53:50,171] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 09:53:50,969] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:S>K
+dedup_altloc: dropped 64 alternate-conformer atoms (1001 -> 937)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.729e) by adding 1 Cl- ion(s).
+[2026-08-19 09:56:02,184] [INFO] 存活突变体: MEPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep023_0_20.npz
+[2026-08-19 09:56:02,819] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:V>C
+dedup_altloc: dropped 64 alternate-conformer atoms (997 -> 933)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[2026-08-19 09:57:49,086] [INFO] 存活突变体: MEPSFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGC (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep023_1_20.npz
+[2026-08-19 09:57:49,713] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:S>K
+dedup_altloc: dropped 64 alternate-conformer atoms (1001 -> 937)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.729e) by adding 1 Cl- ion(s).
+[2026-08-19 09:59:51,483] [WARNING] 本集重复存活，跳过重复写盘: MEPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV
+[2026-08-19 09:59:52,091] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:V>C
+dedup_altloc: dropped 64 alternate-conformer atoms (997 -> 933)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:01:34,794] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=269K, U=1.144e8)
+[2026-08-19 10:01:35,287] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 10:01:35,376] [INFO] 新亲本结构已重建: MEPKFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 10:01:35,478] [INFO] 伪标签回流: 84 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 672 条）
+
RL post-train:  57%|█████▊    | 23/40 [6:07:57<3:48:13, 805.49s/ep, alpha=0.996, buffer=480, crash=Y, wt=MEPKFVIK]
RL post-train:  60%|██████    | 24/40 [6:07:57<3:35:27, 807.96s/ep, alpha=0.996, buffer=480, crash=Y, wt=MEPKFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (1001 -> 937)
+Removed 20 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.545e).
+dedup_altloc: dropped 64 alternate-conformer atoms (1001 -> 937)
+Removed 21 H(s) to resolve clashes.
+[2026-08-19 10:05:27,826] [WARNING] [ep 24] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 306.0906395316124, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (1001 -> 937)
+Removed 21 H(s) to resolve clashes.
+[2026-08-19 10:06:41,239] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 10:06:41,862] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 116:V>C
+dedup_altloc: dropped 64 alternate-conformer atoms (1000 -> 936)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:08:39,079] [INFO] 存活突变体: MEPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGC (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep024_0_20.npz
+[2026-08-19 10:08:39,989] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>K
+dedup_altloc: dropped 64 alternate-conformer atoms (1003 -> 939)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.631e) by adding 1 Cl- ion(s).
+[2026-08-19 10:11:00,043] [INFO] 存活突变体: MEKKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep024_1_20.npz
+[2026-08-19 10:11:00,947] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (1000 -> 936)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:13:22,266] [INFO] 存活突变体: MECKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPLLGV (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep024_2_20.npz
+[2026-08-19 10:13:23,073] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 10:13:23,165] [INFO] 新亲本结构已重建: MEPKFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 10:13:23,258] [INFO] 伪标签回流: 87 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 696 条）
+
RL post-train:  60%|██████    | 24/40 [6:19:45<3:35:27, 807.96s/ep, alpha=0.996, buffer=500, crash=Y, wt=MEPKFVIK]
RL post-train:  62%|██████▎   | 25/40 [6:19:45<3:14:27, 777.83s/ep, alpha=0.996, buffer=500, crash=Y, wt=MEPKFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (1000 -> 936)
+Removed 19 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.688e).
+dedup_altloc: dropped 64 alternate-conformer atoms (1000 -> 936)
+Removed 20 H(s) to resolve clashes.
+[2026-08-19 10:17:53,686] [WARNING] [ep 25] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.102695047855377, 298.9237941503525, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (1000 -> 936)
+Removed 20 H(s) to resolve clashes.
+[2026-08-19 10:19:23,595] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 10:19:24,466] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:E>C;90:R>C
+dedup_altloc: dropped 64 alternate-conformer atoms (992 -> 928)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.842e) by adding 1 Na+ ion(s).
+[2026-08-19 10:21:54,331] [INFO] 存活突变体: MCPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPLLGC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep025_0_20.npz
+[2026-08-19 10:21:55,232] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 112:P>C;113:L>C
+dedup_altloc: dropped 64 alternate-conformer atoms (997 -> 933)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.800e) by adding 1 Na+ ion(s).
+[2026-08-19 10:24:01,754] [INFO] 存活突变体: MEPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNCCLGC (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep025_1_20.npz
+[2026-08-19 10:24:02,763] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>C
+dedup_altloc: dropped 64 alternate-conformer atoms (998 -> 934)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.606e) by adding 1 Na+ ion(s).
+[2026-08-19 10:26:10,114] [INFO] 存活突变体: MEPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCRDQKGELQYFIGCQLDGEFIPNPCLGC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep025_2_20.npz
+[2026-08-19 10:26:10,759] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 10:26:10,874] [INFO] 新亲本结构已重建: MCPKFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 10:26:10,992] [INFO] 伪标签回流: 90 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 720 条）
+
RL post-train:  62%|██████▎   | 25/40 [6:32:32<3:14:27, 777.83s/ep, alpha=0.995, buffer=520, crash=Y, wt=MCPKFVIK]
RL post-train:  65%|██████▌   | 26/40 [6:32:32<3:00:47, 774.80s/ep, alpha=0.995, buffer=520, crash=Y, wt=MCPKFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (992 -> 928)
+Removed 19 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.117e).
+dedup_altloc: dropped 64 alternate-conformer atoms (992 -> 928)
+Removed 21 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.255e).
+[2026-08-19 10:30:26,577] [WARNING] [ep 26] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (3.5929508209228516, 289.19465923309326, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (992 -> 928)
+Removed 21 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.255e).
+[2026-08-19 10:31:46,347] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 10:31:47,171] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>C
+dedup_altloc: dropped 64 alternate-conformer atoms (990 -> 926)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:33:40,342] [INFO] 存活突变体: MCPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPCLGC (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep026_0_20.npz
+[2026-08-19 10:33:40,965] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>C;4:K>C
+dedup_altloc: dropped 64 alternate-conformer atoms (988 -> 924)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.745e) by adding 1 Na+ ion(s).
+[2026-08-19 10:35:41,414] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPLLGC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep026_1_20.npz
+[2026-08-19 10:35:42,044] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:L>C
+dedup_altloc: dropped 64 alternate-conformer atoms (990 -> 926)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:37:33,473] [WARNING] 本集重复存活，跳过重复写盘: MCPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPCLGC
+[2026-08-19 10:37:34,092] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (991 -> 927)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:40:06,069] [INFO] 存活突变体: MCCKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPLLGC (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep026_2_20.npz
+[2026-08-19 10:40:06,700] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 112:P>C;113:L>C;114:L>C
+dedup_altloc: dropped 64 alternate-conformer atoms (987 -> 923)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:42:32,103] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 294/400 (T=286K, U=1.023e8)
+[2026-08-19 10:42:32,605] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 10:42:32,700] [INFO] 新亲本结构已重建: MCPKFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 10:42:32,789] [INFO] 伪标签回流: 93 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 744 条）
+
RL post-train:  65%|██████▌   | 26/40 [6:48:54<3:00:47, 774.80s/ep, alpha=0.995, buffer=540, crash=Y, wt=MCPKFVIK]
RL post-train:  68%|██████▊   | 27/40 [6:48:54<3:01:19, 836.90s/ep, alpha=0.995, buffer=540, crash=Y, wt=MCPKFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (990 -> 926)
+Removed 19 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.310e).
+dedup_altloc: dropped 64 alternate-conformer atoms (990 -> 926)
+Removed 20 H(s) to resolve clashes.
+Added 8 Cl- ion(s) to neutralize net charge (+7.913e).
+[2026-08-19 10:46:56,304] [WARNING] [ep 27] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.0, 278.3597435951233, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (990 -> 926)
+Removed 20 H(s) to resolve clashes.
+Added 8 Cl- ion(s) to neutralize net charge (+7.913e).
+[2026-08-19 10:48:24,519] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 10:48:25,456] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 112:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (989 -> 925)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:50:30,914] [INFO] 存活突变体: MCPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCLGC (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep027_0_20.npz
+[2026-08-19 10:50:31,835] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:K>C
+dedup_altloc: dropped 64 alternate-conformer atoms (987 -> 923)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.087e) by adding 1 Na+ ion(s).
+[2026-08-19 10:52:51,274] [INFO] 存活突变体: MCPCFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPCLGC (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep027_1_20.npz
+[2026-08-19 10:52:52,188] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 112:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (989 -> 925)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:54:57,194] [WARNING] 本集重复存活，跳过重复写盘: MCPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCLGC
+[2026-08-19 10:54:58,076] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (989 -> 925)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 10:57:18,556] [INFO] 存活突变体: MCCKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNPCLGC (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep027_2_20.npz
+[2026-08-19 10:57:19,356] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 10:57:19,488] [INFO] 新亲本结构已重建: MCPKFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 10:57:19,649] [INFO] 伪标签回流: 96 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 768 条）
+
RL post-train:  68%|██████▊   | 27/40 [7:03:41<3:01:19, 836.90s/ep, alpha=0.995, buffer=560, crash=Y, wt=MCPKFVIK]
RL post-train:  70%|███████   | 28/40 [7:03:41<2:50:22, 851.89s/ep, alpha=0.995, buffer=560, crash=Y, wt=MCPKFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (989 -> 925)
+Removed 19 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.504e).
+dedup_altloc: dropped 64 alternate-conformer atoms (989 -> 925)
+Removed 20 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.229e).
+[2026-08-19 11:01:50,838] [WARNING] [ep 28] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.818237543106079, 330.0, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (989 -> 925)
+Removed 20 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.229e).
+[2026-08-19 11:03:17,954] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 11:03:18,877] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (988 -> 924)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 11:05:40,375] [INFO] 存活突变体: MCCKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCLGC (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep028_0_20.npz
+[2026-08-19 11:05:41,217] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (988 -> 924)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 11:07:59,291] [WARNING] 本集重复存活，跳过重复写盘: MCCKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCLGC
+[2026-08-19 11:07:59,926] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 3:P>C
+dedup_altloc: dropped 64 alternate-conformer atoms (988 -> 924)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 11:09:58,930] [WARNING] 本集重复存活，跳过重复写盘: MCCKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCLGC
+[2026-08-19 11:09:59,567] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 114:L>C
+dedup_altloc: dropped 64 alternate-conformer atoms (987 -> 923)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 11:11:50,088] [INFO] 存活突变体: MCPKFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep028_1_20.npz
+[2026-08-19 11:11:50,599] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 11:11:50,694] [INFO] 新亲本结构已重建: MCCKFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 11:11:50,803] [INFO] 伪标签回流: 98 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 784 条）
+
RL post-train:  70%|███████   | 28/40 [7:18:12<2:50:22, 851.89s/ep, alpha=0.994, buffer=580, crash=Y, wt=MCCKFVIK]
RL post-train:  72%|███████▎  | 29/40 [7:18:12<2:37:14, 857.67s/ep, alpha=0.994, buffer=580, crash=Y, wt=MCCKFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (988 -> 924)
+Removed 19 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.697e).
+dedup_altloc: dropped 64 alternate-conformer atoms (988 -> 924)
+Removed 21 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.255e).
+[2026-08-19 11:15:40,949] [WARNING] [ep 29] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 316.97999382019043, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (988 -> 924)
+Removed 21 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.255e).
+[2026-08-19 11:16:51,984] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 11:16:52,612] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:K>C
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.745e) by adding 1 Na+ ion(s).
+[2026-08-19 11:18:29,162] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=228K, U=1.019e8)
+[2026-08-19 11:18:29,821] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:K>C
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.745e) by adding 1 Na+ ion(s).
+[2026-08-19 11:20:33,928] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCLGC (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep029_0_20.npz
+[2026-08-19 11:20:34,564] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 4:K>C
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.745e) by adding 1 Na+ ion(s).
+[2026-08-19 11:22:39,721] [WARNING] 本集重复存活，跳过重复写盘: MCCCFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCLGC
+[2026-08-19 11:22:40,227] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 11:22:40,317] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 11:22:40,736] [INFO] 伪标签回流: 99 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 792 条）
+
RL post-train:  72%|███████▎  | 29/40 [7:29:02<2:37:14, 857.67s/ep, alpha=0.994, buffer=600, crash=Y, wt=MCCCFVIK]
RL post-train:  75%|███████▌  | 30/40 [7:29:02<2:12:33, 795.35s/ep, alpha=0.994, buffer=600, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 19 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-6.550e).
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 20 H(s) to resolve clashes.
+[2026-08-19 11:26:32,877] [WARNING] [ep 30] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.873609304428101, 278.4346995651722, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 20 H(s) to resolve clashes.
+[2026-08-19 11:27:44,732] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 11:27:44,743] [INFO] [ep 30] Head D 置信度 loss: 0.3476
+[2026-08-19 11:27:44,744] [INFO] [ep 30] alpha=0.993 buffer=620 | wt=MCCCFVIKKKRLPDDPIIFI | 27247s
+[2026-08-19 11:27:45,187] [INFO] [ep 30] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  75%|███████▌  | 30/40 [7:34:07<2:12:33, 795.35s/ep, alpha=0.993, buffer=620, crash=Y, wt=MCCCFVIK]
RL post-train:  78%|███████▊  | 31/40 [7:34:07<1:37:12, 648.07s/ep, alpha=0.993, buffer=620, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 21 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+12.255e).
+[2026-08-19 11:29:05,268] [WARNING] [ep 31] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 264.6097798347473, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 21 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+12.255e).
+[2026-08-19 11:30:18,974] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 11:30:19,597] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 114:L>C
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 11:32:08,374] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFISSGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep031_0_20.npz
+[2026-08-19 11:32:08,880] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 11:32:08,972] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 11:32:09,094] [INFO] 伪标签回流: 100 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 800 条）
+
RL post-train:  78%|███████▊  | 31/40 [7:38:30<1:37:12, 648.07s/ep, alpha=0.993, buffer=640, crash=Y, wt=MCCCFVIK]
RL post-train:  80%|████████  | 32/40 [7:38:30<1:11:02, 532.82s/ep, alpha=0.993, buffer=640, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 19 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-6.698e).
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 20 H(s) to resolve clashes.
+[2026-08-19 11:36:35,106] [WARNING] [ep 32] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.0, 275.57208263874054, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 20 H(s) to resolve clashes.
+[2026-08-19 11:38:01,673] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+
RL post-train:  80%|████████  | 32/40 [7:44:23<1:11:02, 532.82s/ep, alpha=0.993, buffer=660, crash=Y, wt=MCCCFVIK]
RL post-train:  82%|████████▎ | 33/40 [7:44:23<55:51, 478.76s/ep, alpha=0.993, buffer=660, crash=Y, wt=MCCCFVIK]  dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 20 H(s) to resolve clashes.
+Added 7 Cl- ion(s) to neutralize net charge (+6.958e).
+[2026-08-19 11:39:31,687] [WARNING] [ep 33] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.0, 328.60678029060364, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 20 H(s) to resolve clashes.
+Added 7 Cl- ion(s) to neutralize net charge (+6.958e).
+[2026-08-19 11:40:57,740] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+
RL post-train:  82%|████████▎ | 33/40 [7:47:19<55:51, 478.76s/ep, alpha=0.993, buffer=680, crash=Y, wt=MCCCFVIK]
RL post-train:  85%|████████▌ | 34/40 [7:47:19<38:47, 387.95s/ep, alpha=0.993, buffer=680, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.763e).
+[2026-08-19 11:42:26,868] [WARNING] [ep 34] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.765944242477417, 303.9805520772934, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.763e).
+[2026-08-19 11:43:50,353] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 11:43:51,267] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 36:L>P;38:I>P
+dedup_altloc: dropped 64 alternate-conformer atoms (981 -> 917)
+Removed 18 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.523e) by adding 1 Cl- ion(s).
+[2026-08-19 11:46:09,981] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFISSGFLELTDYSREEIPGPIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep034_0_20.npz
+[2026-08-19 11:46:10,907] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:S>I;22:S>I
+dedup_altloc: dropped 64 alternate-conformer atoms (987 -> 923)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 11:48:32,957] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELTDYSREEILGIIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep034_1_20.npz
+[2026-08-19 11:48:33,752] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 11:48:33,884] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 11:48:35,054] [INFO] 伪标签回流: 102 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 816 条）
+
RL post-train:  85%|████████▌ | 34/40 [7:54:56<38:47, 387.95s/ep, alpha=0.992, buffer=700, crash=Y, wt=MCCCFVIK]
RL post-train:  88%|████████▊ | 35/40 [7:54:56<34:03, 408.75s/ep, alpha=0.992, buffer=700, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (981 -> 917)
+Removed 17 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-6.412e).
+dedup_altloc: dropped 64 alternate-conformer atoms (981 -> 917)
+Removed 18 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.477e).
+[2026-08-19 11:52:56,509] [WARNING] [ep 35] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.688955545425415, 311.43693071603775, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (981 -> 917)
+Removed 18 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.477e).
+[2026-08-19 11:54:16,219] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 11:54:17,041] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 22:S>I
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 18 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 11:56:28,310] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFISIGFLELTDYSREEIPGPIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep035_0_20.npz
+[2026-08-19 11:56:29,129] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:S>I
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.515e) by adding 1 Na+ ion(s).
+[2026-08-19 11:58:31,479] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIISGFLELTDYSREEIPGPIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep035_1_20.npz
+[2026-08-19 11:58:31,975] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 11:58:32,074] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 11:58:32,170] [INFO] 伪标签回流: 104 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 832 条）
+
RL post-train:  88%|████████▊ | 35/40 [8:04:54<34:03, 408.75s/ep, alpha=0.992, buffer=720, crash=Y, wt=MCCCFVIK]
RL post-train:  90%|█████████ | 36/40 [8:04:54<31:01, 465.26s/ep, alpha=0.992, buffer=720, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 17 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-6.412e).
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 18 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.477e).
+[2026-08-19 12:02:22,701] [WARNING] [ep 36] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.34460461139679, 319.2113914489746, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 18 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.477e).
+[2026-08-19 12:03:38,826] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 12:03:39,448] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:S>I
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.515e) by adding 1 Na+ ion(s).
+[2026-08-19 12:05:39,671] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELTDYSREEIPGPIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep036_0_20.npz
+[2026-08-19 12:05:40,181] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 12:05:40,280] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 12:05:40,400] [INFO] 伪标签回流: 105 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 840 条）
+
RL post-train:  90%|█████████ | 36/40 [8:12:02<31:01, 465.26s/ep, alpha=0.992, buffer=740, crash=Y, wt=MCCCFVIK]
RL post-train:  92%|█████████▎| 37/40 [8:12:02<22:42, 454.15s/ep, alpha=0.992, buffer=740, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 19 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-6.449e).
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.515e).
+[2026-08-19 12:09:30,074] [WARNING] [ep 37] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.341865181922913, 327.8239233493805, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (985 -> 921)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.515e).
+[2026-08-19 12:10:41,697] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 12:10:42,316] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 50:Q>S
+dedup_altloc: dropped 64 alternate-conformer atoms (982 -> 918)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:12:32,461] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELTDYSREEIPGPIGRFIQGPETDSATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep037_0_20.npz
+[2026-08-19 12:12:33,083] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 28:T>I
+dedup_altloc: dropped 64 alternate-conformer atoms (986 -> 922)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:14:33,079] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELIDYSREEIPGPIGRFIQGPETDQATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep037_1_20.npz
+[2026-08-19 12:14:33,586] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 12:14:33,689] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 12:14:33,819] [INFO] 伪标签回流: 107 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 856 条）
+
RL post-train:  92%|█████████▎| 37/40 [8:20:55<22:42, 454.15s/ep, alpha=0.991, buffer=760, crash=Y, wt=MCCCFVIK]
RL post-train:  95%|█████████▌| 38/40 [8:20:55<15:55, 477.93s/ep, alpha=0.991, buffer=760, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (982 -> 918)
+Removed 19 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-6.449e).
+dedup_altloc: dropped 64 alternate-conformer atoms (982 -> 918)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.515e).
+[2026-08-19 12:18:53,396] [WARNING] [ep 38] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 329.64952725172043, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (982 -> 918)
+Removed 20 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.515e).
+[2026-08-19 12:20:22,960] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 12:20:23,904] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 28:T>I
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:22:55,889] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELIDYSREEIPGPIGRFIQGPETDSATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep038_0_20.npz
+[2026-08-19 12:22:56,791] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 44:Q>S
+dedup_altloc: dropped 64 alternate-conformer atoms (979 -> 915)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.521e) by adding 1 Cl- ion(s).
+[2026-08-19 12:25:17,363] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELTDYSREEIPGPIGRFISGPETDSATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep038_1_20.npz
+[2026-08-19 12:25:18,281] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 28:T>I
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:27:38,593] [WARNING] 本集重复存活，跳过重复写盘: MCCCFVIKKKRLPDDPIIFIIIGFLELIDYSREEIPGPIGRFIQGPETDSATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC
+[2026-08-19 12:27:39,429] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 12:27:39,578] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 12:27:39,715] [INFO] 伪标签回流: 109 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 872 条）
+
RL post-train:  95%|█████████▌| 38/40 [8:34:01<15:55, 477.93s/ep, alpha=0.991, buffer=780, crash=Y, wt=MCCCFVIK]
RL post-train:  98%|█████████▊| 39/40 [8:34:01<09:30, 570.33s/ep, alpha=0.991, buffer=780, crash=Y, wt=MCCCFVIK]dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 21 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-6.643e).
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 22 H(s) to resolve clashes.
+[2026-08-19 12:32:07,363] [WARNING] [ep 39] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 285.28811663389206, 0.0)
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 22 H(s) to resolve clashes.
+[2026-08-19 12:33:33,742] [INFO] 父引擎就绪（溶剂复用路径，116 aa）
+[2026-08-19 12:33:34,650] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 44:Q>S;51:A>S;52:T>S
+dedup_altloc: dropped 64 alternate-conformer atoms (980 -> 916)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:35:57,649] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELIDYSREEIPGPIGRFISGPETDSSSVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep039_0_20.npz
+[2026-08-19 12:35:58,574] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 27:L>I
+dedup_altloc: dropped 64 alternate-conformer atoms (983 -> 919)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:38:15,381] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLEIIDYSREEIPGPIGRFIQGPETDSATVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep039_1_20.npz
+[2026-08-19 12:38:16,184] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 52:T>S
+dedup_altloc: dropped 64 alternate-conformer atoms (982 -> 918)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:40:25,284] [INFO] 存活突变体: MCCCFVIKKKRLPDDPIIFIIIGFLELIDYSREEIPGPIGRFIQGPETDSASVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_7qf3_ep039_2_20.npz
+[2026-08-19 12:40:26,094] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 52:T>S
+dedup_altloc: dropped 64 alternate-conformer atoms (982 -> 918)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:42:28,690] [WARNING] 本集重复存活，跳过重复写盘: MCCCFVIKKKRLPDDPIIFIIIGFLELIDYSREEIPGPIGRFIQGPETDSASVQKICCCIRRRREITKKLINYCCSGKKFWCLLHLQPCCDQKGELQYFIGCQLDGEFIPNCCCGC
+[2026-08-19 12:42:29,198] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 12:42:29,306] [INFO] 新亲本结构已重建: MCCCFVIKKKRLPDDPIIFI... (n_res=116)
+[2026-08-19 12:42:29,433] [INFO] 伪标签回流: 112 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 896 条）
+[2026-08-19 12:42:29,881] [INFO] [ep 39] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  98%|█████████▊| 39/40 [8:48:51<09:30, 570.33s/ep, alpha=0.990, buffer=800, crash=Y, wt=MCCCFVIK]
RL post-train: 100%|██████████| 40/40 [8:48:51<00:00, 666.27s/ep, alpha=0.990, buffer=800, crash=Y, wt=MCCCFVIK]
RL post-train: 100%|██████████| 40/40 [8:48:51<00:00, 793.29s/ep, alpha=0.990, buffer=800, crash=Y, wt=MCCCFVIK]
+2026-08-19 12:42:50.454604: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+2026-08-19 12:42:51.172471: I tensorflow/core/platform/cpu_feature_guard.cc:210] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
+To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
+2026-08-19 12:43:14.600499: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+[2026-08-19 12:43:33,878] [INFO] 数据管线初始结构: KVFGRCELAAAMKRHGLDNYRGYSLGNWVC... n_res=129
+[2026-08-19 12:43:33,910] [INFO] [自检] reward归一化: True | reward±10clip: True | clampA+B: True | place_sidechain: True | pred_ca默认: True
+[2026-08-19 12:43:33,911] [INFO] [自检] sac防护: u_hist归一化: True | 输入清洗: True | y/q clip: True | q clip: True | y兜底: True | NaN梯度置零: True
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.621e).
+[2026-08-19 12:46:01,167] [INFO] 快筛通过: U=-765641.6 kcal/mol，进入双路探索
+2026-08-19 12:46:01.416351: E external/local_xla/xla/stream_executor/cuda/cuda_platform.cc:51] failed call to cuInit: INTERNAL: CUDA error: Failed call to cuInit: UNKNOWN ERROR (303)
+/public/home/redelectricity/miniconda3/envs/spice/lib/python3.12/site-packages/keras/src/saving/saving_lib.py:685: UserWarning: A total of 3 objects could not be loaded. Example error message for object <Dense name=head_b_mutation, built=True>:
+
+Layer 'head_b_mutation' expected 2 variables, but received 0 variables during loading. Expected: ['kernel', 'bias']
+
+List of objects that could not be loaded:
+[<Dense name=head_b_mutation, built=True>, <Dense name=head_c_env_offset, built=True>, <Dense name=head_d_confidence, built=True>]
+  warnings.warn(msg)
+[2026-08-19 12:46:05,929] [INFO] 已加载 Pre-train 权重: ../data/data_efficiency/n10/checkpoints/best_weights.weights.h5
+
RL post-train:   0%|          | 0/40 [00:00<?, ?ep/s]dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.621e).
+[2026-08-19 12:48:40,734] [INFO] [anchor] m5 基线: 0.144
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 3 Cl- ion(s) to neutralize net charge (+2.725e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.621e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 14 Cl- ion(s) to neutralize net charge (+14.353e).
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.621e).
+[2026-08-19 12:56:24,618] [WARNING] [ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 299.6043337583542, 0.0)
+dedup_altloc: dropped 122 alternate-conformer atoms (1115 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.621e).
+[2026-08-19 12:57:47,910] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 12:57:48,867] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>L
+dedup_altloc: dropped 118 alternate-conformer atoms (1111 -> 993)
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[2026-08-19 12:59:43,211] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep000_0_20.npz
+[2026-08-19 12:59:44,246] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 95:A>L;96:K>L
+dedup_altloc: dropped 122 alternate-conformer atoms (1117 -> 995)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.595e) by adding 2 Na+ ion(s).
+[2026-08-19 13:01:43,925] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCLLKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep000_1_20.npz
+[2026-08-19 13:01:44,969] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 83:L>C;84:L>C
+dedup_altloc: dropped 122 alternate-conformer atoms (1111 -> 989)
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.674e) by adding 1 Na+ ion(s).
+[2026-08-19 13:03:43,354] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSACCSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep000_2_20.npz
+[2026-08-19 13:03:44,364] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 95:A>C
+dedup_altloc: dropped 122 alternate-conformer atoms (1116 -> 994)
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.572e) by adding 1 Na+ ion(s).
+[2026-08-19 13:05:40,500] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCCKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep000_3_20.npz
+[2026-08-19 13:05:41,549] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I
+dedup_altloc: dropped 120 alternate-conformer atoms (1115 -> 995)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.533e) by adding 1 Na+ ion(s).
+[2026-08-19 13:07:45,051] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSINLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep000_4_20.npz
+[2026-08-19 13:07:45,911] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 13:07:45,940] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 13:07:46,141] [INFO] 伪标签回流: 117 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 936 条）
+[2026-08-19 13:07:46,146] [INFO] [ep 0] alpha=1.000 buffer=40 | wt=KVFGRCELAAAMKRHGLDNY | 1300s
+[2026-08-19 13:07:49,435] [INFO] [ep 0] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:   0%|          | 0/40 [21:43<?, ?ep/s, alpha=1.000, buffer=40, crash=Y, wt=KVFGRCEL]
RL post-train:   2%|▎         | 1/40 [21:43<14:07:05, 1303.23s/ep, alpha=1.000, buffer=40, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 118 alternate-conformer atoms (1111 -> 993)
+Added 3 Cl- ion(s) to neutralize net charge (+2.716e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1111 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.612e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1111 -> 993)
+Added 14 Cl- ion(s) to neutralize net charge (+14.343e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1111 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.612e).
+[2026-08-19 13:15:54,930] [WARNING] [ep 1] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 304.6514177918434, 0.0)
+dedup_altloc: dropped 118 alternate-conformer atoms (1111 -> 993)
+Added 6 Cl- ion(s) to neutralize net charge (+5.612e).
+[2026-08-19 13:17:11,125] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 13:17:12,087] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 95:A>L;96:K>L
+dedup_altloc: dropped 118 alternate-conformer atoms (1113 -> 995)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.605e) by adding 2 Na+ ion(s).
+[2026-08-19 13:19:07,991] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCLLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep001_0_20.npz
+[2026-08-19 13:19:08,747] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 72:S>I
+dedup_altloc: dropped 116 alternate-conformer atoms (1111 -> 995)
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:20:54,223] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGIRNLCNIPCSALLSSDITASVNCAKKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep001_1_20.npz
+[2026-08-19 13:20:54,920] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 93:N>C;95:A>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1110 -> 992)
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.775e) by adding 1 Na+ ion(s).
+[2026-08-19 13:22:36,902] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVCCCKKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep001_2_20.npz
+[2026-08-19 13:22:37,589] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>L;97:K>L
+dedup_altloc: dropped 116 alternate-conformer atoms (1110 -> 994)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.458e) by adding 1 Na+ ion(s).
+[2026-08-19 13:24:22,312] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCALLIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep001_3_20.npz
+[2026-08-19 13:24:22,897] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 13:24:22,928] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 13:24:23,261] [INFO] 伪标签回流: 121 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 968 条）
+
RL post-train:   2%|▎         | 1/40 [38:17<14:07:05, 1303.23s/ep, alpha=1.000, buffer=80, crash=Y, wt=KVFGRCEL]
RL post-train:   5%|▌         | 2/40 [38:17<11:50:06, 1121.24s/ep, alpha=1.000, buffer=80, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 118 alternate-conformer atoms (1113 -> 995)
+Removed 2 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.840e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1113 -> 995)
+Removed 2 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+4.395e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1113 -> 995)
+Removed 2 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.127e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1113 -> 995)
+Removed 2 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+4.395e).
+[2026-08-19 13:31:40,133] [WARNING] [ep 2] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 301.2181134521961, 0.0)
+dedup_altloc: dropped 118 alternate-conformer atoms (1113 -> 995)
+Removed 2 H(s) to resolve clashes.
+Added 4 Cl- ion(s) to neutralize net charge (+4.395e).
+[2026-08-19 13:32:49,771] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 13:32:50,462] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 93:N>C;95:L>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1109 -> 991)
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:34:30,783] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep002_0_20.npz
+[2026-08-19 13:34:31,470] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I
+dedup_altloc: dropped 112 alternate-conformer atoms (1109 -> 997)
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:36:46,138] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSIILCNIPCSALLSSDITASVNCLLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep002_1_20.npz
+[2026-08-19 13:36:46,851] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I
+dedup_altloc: dropped 112 alternate-conformer atoms (1109 -> 997)
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:38:49,206] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSIILCNIPCSALLSSDITASVNCLLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 13:38:50,219] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1111 -> 993)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:40:48,560] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCLCKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep002_2_20.npz
+[2026-08-19 13:40:49,596] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 82:A>C;84:L>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1112 -> 994)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:42:47,726] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSCLCSSDITASVNCLLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep002_3_20.npz
+[2026-08-19 13:42:48,623] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 13:42:48,664] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 13:42:48,825] [INFO] 伪标签回流: 125 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1000 条）
+
RL post-train:   5%|▌         | 2/40 [56:42<11:50:06, 1121.24s/ep, alpha=1.000, buffer=120, crash=Y, wt=KVFGRCEL]
RL post-train:   8%|▊         | 3/40 [56:42<11:27:01, 1114.08s/ep, alpha=1.000, buffer=120, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 118 alternate-conformer atoms (1109 -> 991)
+Added 2 Cl- ion(s) to neutralize net charge (+1.659e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1109 -> 991)
+Added 4 Cl- ion(s) to neutralize net charge (+4.215e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1109 -> 991)
+Added 13 Cl- ion(s) to neutralize net charge (+13.333e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1109 -> 991)
+Added 4 Cl- ion(s) to neutralize net charge (+4.215e).
+[2026-08-19 13:51:09,484] [WARNING] [ep 3] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 304.4834572970867, 0.0)
+dedup_altloc: dropped 118 alternate-conformer atoms (1109 -> 991)
+Added 4 Cl- ion(s) to neutralize net charge (+4.215e).
+[2026-08-19 13:52:35,919] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 13:52:36,937] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 82:A>C;83:L>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:54:35,781] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep003_0_20.npz
+[2026-08-19 13:54:36,732] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 74:N>I;75:L>I
+dedup_altloc: dropped 114 alternate-conformer atoms (1105 -> 991)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:56:36,220] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRIICNIPCSALLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep003_1_20.npz
+[2026-08-19 13:56:37,261] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 72:S>I;73:R>I;74:N>I
+dedup_altloc: dropped 110 alternate-conformer atoms (1105 -> 995)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 13:58:46,405] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGIIILCNIPCSALLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep003_2_20.npz
+[2026-08-19 13:58:47,321] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:00:37,458] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWCCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep003_3_20.npz
+[2026-08-19 14:00:38,389] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 82:A>C;83:L>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:02:32,624] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 14:02:33,323] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I
+dedup_altloc: dropped 112 alternate-conformer atoms (1105 -> 993)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:04:24,602] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSIILCNIPCSALLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep003_4_20.npz
+[2026-08-19 14:04:25,160] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 14:04:25,192] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 14:04:25,312] [INFO] 伪标签回流: 130 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1040 条）
+
RL post-train:   8%|▊         | 3/40 [1:18:19<11:27:01, 1114.08s/ep, alpha=1.000, buffer=160, crash=Y, wt=KVFGRCEL]
RL post-train:  10%|█         | 4/40 [1:18:19<11:51:39, 1186.09s/ep, alpha=1.000, buffer=160, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 1 Cl- ion(s) to neutralize net charge (+1.319e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 4 Cl- ion(s) to neutralize net charge (+3.874e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 13 Cl- ion(s) to neutralize net charge (+13.379e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 4 Cl- ion(s) to neutralize net charge (+3.874e).
+[2026-08-19 14:11:37,823] [WARNING] [ep 4] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 297.9372953772545, 0.0)
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 4 Cl- ion(s) to neutralize net charge (+3.874e).
+[2026-08-19 14:12:51,781] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 14:12:52,817] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 81:S>C
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:14:45,413] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep004_0_20.npz
+[2026-08-19 14:14:46,401] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I;75:L>I
+dedup_altloc: dropped 112 alternate-conformer atoms (1104 -> 992)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:16:57,163] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSIIICNIPCSCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep004_1_20.npz
+[2026-08-19 14:16:58,147] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I
+dedup_altloc: dropped 116 alternate-conformer atoms (1108 -> 992)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:19:00,795] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSINLCNIPCSCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep004_2_20.npz
+[2026-08-19 14:19:01,736] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 72:S>W;73:R>W;124:I>W
+dedup_altloc: dropped 114 alternate-conformer atoms (1126 -> 1012)
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.190e) by adding 1 Na+ ion(s).
+[2026-08-19 14:21:10,391] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWWNLCNIPCSCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWWRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep004_3_20.npz
+[2026-08-19 14:21:11,178] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 14:21:11,220] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 14:21:11,423] [INFO] 伪标签回流: 134 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1072 条）
+
RL post-train:  10%|█         | 4/40 [1:35:05<11:51:39, 1186.09s/ep, alpha=1.000, buffer=200, crash=Y, wt=KVFGRCEL]
RL post-train:  12%|█▎        | 5/40 [1:35:05<10:54:01, 1121.19s/ep, alpha=1.000, buffer=200, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 1 Cl- ion(s) to neutralize net charge (+1.125e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 4 Cl- ion(s) to neutralize net charge (+3.681e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 13 Cl- ion(s) to neutralize net charge (+13.379e).
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 4 Cl- ion(s) to neutralize net charge (+3.681e).
+[2026-08-19 14:30:09,354] [WARNING] [ep 5] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.75583279132843, 297.05033208429813, 0.0)
+dedup_altloc: dropped 118 alternate-conformer atoms (1108 -> 990)
+Added 4 Cl- ion(s) to neutralize net charge (+3.681e).
+[2026-08-19 14:31:33,286] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 14:31:34,352] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 72:S>W;124:I>P
+dedup_altloc: dropped 116 alternate-conformer atoms (1113 -> 997)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.941e) by adding 1 Na+ ion(s).
+[2026-08-19 14:33:43,700] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep005_0_20.npz
+[2026-08-19 14:33:44,583] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I;75:L>I
+dedup_altloc: dropped 112 alternate-conformer atoms (1104 -> 992)
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.590e) by adding 1 Na+ ion(s).
+[2026-08-19 14:35:41,903] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSIIICNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep005_1_20.npz
+[2026-08-19 14:35:42,810] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 72:S>I;73:R>I;74:N>I
+dedup_altloc: dropped 110 alternate-conformer atoms (1104 -> 994)
+Removed 3 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:37:39,174] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGIIILCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep005_2_20.npz
+[2026-08-19 14:37:39,846] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 77:N>C
+dedup_altloc: dropped 114 alternate-conformer atoms (1102 -> 988)
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.512e) by adding 1 Na+ ion(s).
+[2026-08-19 14:39:16,223] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCCIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep005_3_20.npz
+[2026-08-19 14:39:16,911] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 121:Q>N
+dedup_altloc: dropped 118 alternate-conformer atoms (1107 -> 989)
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 14:40:56,536] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWIRGCRL (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep005_4_20.npz
+[2026-08-19 14:40:57,210] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 72:S>W;74:N>W
+dedup_altloc: dropped 112 alternate-conformer atoms (1116 -> 1004)
+Removed 9 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.953e) by adding 2 Na+ ion(s).
+[2026-08-19 14:42:46,784] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWRWLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep005_5_20.npz
+[2026-08-19 14:42:47,324] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 14:42:47,376] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 14:42:47,874] [INFO] 伪标签回流: 140 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1120 条）
+
RL post-train:  12%|█▎        | 5/40 [1:56:41<10:54:01, 1121.19s/ep, alpha=1.000, buffer=240, crash=Y, wt=KVFGRCEL]
RL post-train:  15%|█▌        | 6/40 [1:56:41<11:09:06, 1180.79s/ep, alpha=1.000, buffer=240, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 116 alternate-conformer atoms (1113 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.503e).
+dedup_altloc: dropped 116 alternate-conformer atoms (1113 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.059e).
+dedup_altloc: dropped 116 alternate-conformer atoms (1113 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+12.757e).
+dedup_altloc: dropped 116 alternate-conformer atoms (1113 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.059e).
+[2026-08-19 14:50:14,356] [WARNING] [ep 6] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.98917031288147, 301.86195816099644, 0.0)
+dedup_altloc: dropped 116 alternate-conformer atoms (1113 -> 997)
+Removed 6 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.059e).
+[2026-08-19 14:51:45,372] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 14:51:46,352] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 50:S>L;51:T>P;121:Q>N
+dedup_altloc: dropped 116 alternate-conformer atoms (1114 -> 998)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.990e) by adding 1 Na+ ion(s).
+[2026-08-19 14:53:58,486] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep006_0_20.npz
+[2026-08-19 14:53:59,479] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I
+dedup_altloc: dropped 110 alternate-conformer atoms (1109 -> 999)
+Removed 11 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.511e) by adding 1 Na+ ion(s).
+[2026-08-19 14:56:08,782] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWIILCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep006_1_20.npz
+[2026-08-19 14:56:09,767] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I
+dedup_altloc: dropped 114 alternate-conformer atoms (1113 -> 999)
+Removed 11 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.511e) by adding 1 Na+ ion(s).
+[2026-08-19 14:58:19,993] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWINLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep006_2_20.npz
+[2026-08-19 14:58:21,098] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>W
+dedup_altloc: dropped 114 alternate-conformer atoms (1119 -> 1005)
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[2026-08-19 15:00:29,489] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWWNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep006_3_20.npz
+[2026-08-19 15:00:30,484] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 32:A>P;119:D>P
+dedup_altloc: dropped 116 alternate-conformer atoms (1114 -> 998)
+Removed 7 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.020e) by adding 1 Cl- ion(s).
+[2026-08-19 15:02:36,308] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAPKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTPVQAWPRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep006_4_20.npz
+[2026-08-19 15:02:37,329] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>L;45:R>T;46:N>K
+dedup_altloc: dropped 104 alternate-conformer atoms (1097 -> 993)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.304e) by adding 1 Na+ ion(s).
+[2026-08-19 15:04:47,724] [INFO] 存活突变体: LVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNTKTDGSTDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep006_5_20.npz
+[2026-08-19 15:04:48,750] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>C
+dedup_altloc: dropped 116 alternate-conformer atoms (1112 -> 996)
+Removed 6 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 15:06:51,335] [INFO] 存活突变体: KCFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVQAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep006_6_20.npz
+[2026-08-19 15:06:52,157] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 15:06:52,238] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 15:06:52,445] [INFO] 伪标签回流: 147 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1176 条）
+
RL post-train:  15%|█▌        | 6/40 [2:20:46<11:09:06, 1180.79s/ep, alpha=1.000, buffer=280, crash=Y, wt=KVFGRCEL]
RL post-train:  18%|█▊        | 7/40 [2:20:46<11:36:51, 1267.02s/ep, alpha=1.000, buffer=280, crash=Y, wt=KVFGRCEL]dedup_altloc: dropped 116 alternate-conformer atoms (1114 -> 998)
+Removed 10 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.546e).
+dedup_altloc: dropped 116 alternate-conformer atoms (1114 -> 998)
+Removed 10 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.010e).
+dedup_altloc: dropped 116 alternate-conformer atoms (1114 -> 998)
+Removed 10 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+11.708e).
+dedup_altloc: dropped 116 alternate-conformer atoms (1114 -> 998)
+Removed 10 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.010e).
+[2026-08-19 15:14:53,949] [WARNING] [ep 7] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 312.950606405735, 0.0)
+dedup_altloc: dropped 116 alternate-conformer atoms (1114 -> 998)
+Removed 10 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.010e).
+[2026-08-19 15:16:04,010] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 15:16:04,689] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>C;15:H>C
+dedup_altloc: dropped 111 alternate-conformer atoms (1102 -> 991)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.353e) by adding 1 Na+ ion(s).
+[2026-08-19 15:17:53,924] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep007_0_20.npz
+[2026-08-19 15:17:54,634] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 1:K>L;45:R>K
+dedup_altloc: dropped 104 alternate-conformer atoms (1099 -> 995)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.353e) by adding 1 Na+ ion(s).
+[2026-08-19 15:19:41,033] [INFO] 存活突变体: LVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNKNTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep007_1_20.npz
+[2026-08-19 15:19:41,578] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 15:19:41,646] [INFO] 新亲本结构已重建: CVFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 15:19:42,314] [INFO] 伪标签回流: 149 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1192 条）
+
RL post-train:  18%|█▊        | 7/40 [2:33:36<11:36:51, 1267.02s/ep, alpha=0.999, buffer=320, crash=Y, wt=CVFGRCEL]
RL post-train:  20%|██        | 8/40 [2:33:36<9:51:19, 1108.75s/ep, alpha=0.999, buffer=320, crash=Y, wt=CVFGRCEL] dedup_altloc: dropped 111 alternate-conformer atoms (1102 -> 991)
+Removed 10 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.570e).
+dedup_altloc: dropped 111 alternate-conformer atoms (1102 -> 991)
+Removed 10 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.647e).
+dedup_altloc: dropped 111 alternate-conformer atoms (1102 -> 991)
+Removed 10 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.736e).
+dedup_altloc: dropped 111 alternate-conformer atoms (1102 -> 991)
+Removed 10 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.647e).
+[2026-08-19 15:27:00,894] [WARNING] [ep 8] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 315.00269335508347, 0.0)
+dedup_altloc: dropped 111 alternate-conformer atoms (1102 -> 991)
+Removed 10 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.647e).
+[2026-08-19 15:28:23,537] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 15:28:24,539] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 45:R>K;46:N>K
+dedup_altloc: dropped 104 alternate-conformer atoms (1094 -> 990)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.167e) by adding 1 Cl- ion(s).
+[2026-08-19 15:30:24,003] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep008_0_20.npz
+[2026-08-19 15:30:24,983] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>C;96:L>C
+dedup_altloc: dropped 111 alternate-conformer atoms (1099 -> 988)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.730e) by adding 1 Na+ ion(s).
+[2026-08-19 15:32:28,990] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=269K, U=1.007e8)
+[2026-08-19 15:32:30,008] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I;75:L>I
+dedup_altloc: dropped 105 alternate-conformer atoms (1098 -> 993)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.039e) by adding 1 Na+ ion(s).
+[2026-08-19 15:34:40,380] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep008_1_20.npz
+[2026-08-19 15:34:41,366] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:A>L;11:A>L;12:M>L
+dedup_altloc: dropped 111 alternate-conformer atoms (1108 -> 997)
+Removed 24 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.681e) by adding 2 Na+ ion(s).
+[2026-08-19 15:36:49,948] [INFO] 存活突变体: CVFGRCELALLLKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep008_2_20.npz
+[2026-08-19 15:36:50,935] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>C
+dedup_altloc: dropped 111 alternate-conformer atoms (1101 -> 990)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.546e) by adding 1 Na+ ion(s).
+[2026-08-19 15:38:52,444] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep008_3_20.npz
+[2026-08-19 15:38:53,284] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 15:38:53,392] [INFO] 新亲本结构已重建: CVFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 15:38:54,535] [INFO] 伪标签回流: 153 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1224 条）
+
RL post-train:  20%|██        | 8/40 [2:52:48<9:51:19, 1108.75s/ep, alpha=0.999, buffer=360, crash=Y, wt=CVFGRCEL]
RL post-train:  22%|██▎       | 9/40 [2:52:48<9:39:52, 1122.35s/ep, alpha=0.999, buffer=360, crash=Y, wt=CVFGRCEL]dedup_altloc: dropped 104 alternate-conformer atoms (1094 -> 990)
+Removed 8 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.731e).
+dedup_altloc: dropped 104 alternate-conformer atoms (1094 -> 990)
+Removed 8 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.167e).
+dedup_altloc: dropped 104 alternate-conformer atoms (1094 -> 990)
+Removed 8 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+12.256e).
+dedup_altloc: dropped 104 alternate-conformer atoms (1094 -> 990)
+Removed 8 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.167e).
+[2026-08-19 15:47:20,984] [WARNING] [ep 9] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.827512264251709, 313.51451447606087, 0.0)
+dedup_altloc: dropped 104 alternate-conformer atoms (1094 -> 990)
+Removed 8 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.167e).
+[2026-08-19 15:48:38,822] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 15:48:39,713] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 73:R>I;74:N>I;75:L>I
+dedup_altloc: dropped 98 alternate-conformer atoms (1090 -> 992)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.519e) by adding 1 Na+ ion(s).
+[2026-08-19 15:50:41,466] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep009_0_20.npz
+[2026-08-19 15:50:42,360] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>C
+dedup_altloc: dropped 104 alternate-conformer atoms (1093 -> 989)
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 15:52:33,601] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep009_1_20.npz
+[2026-08-19 15:52:34,281] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 10:A>L;12:M>L
+dedup_altloc: dropped 104 alternate-conformer atoms (1097 -> 993)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[2026-08-19 15:54:18,756] [INFO] 存活突变体: CVFGRCELALALKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep009_2_20.npz
+[2026-08-19 15:54:19,502] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 36:S>N;124:P>N
+dedup_altloc: dropped 104 alternate-conformer atoms (1097 -> 993)
+Removed 10 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[2026-08-19 15:56:07,493] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFENNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWRNLCNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWNRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep009_3_20.npz
+[2026-08-19 15:56:08,166] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 78:I>F;79:P>F;129:L>F
+dedup_altloc: dropped 100 alternate-conformer atoms (1100 -> 1000)
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 23 clashing water molecule(s) near mutated residues.
+[2026-08-19 15:58:00,309] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWRNLCNFFCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRF (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep009_4_20.npz
+[2026-08-19 15:58:00,864] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 15:58:00,948] [INFO] 新亲本结构已重建: CVFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 15:58:01,556] [INFO] 伪标签回流: 158 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1264 条）
+
RL post-train:  22%|██▎       | 9/40 [3:11:55<9:39:52, 1122.35s/ep, alpha=0.998, buffer=400, crash=Y, wt=CVFGRCEL]
RL post-train:  25%|██▌       | 10/40 [3:11:55<9:24:58, 1129.96s/ep, alpha=0.998, buffer=400, crash=Y, wt=CVFGRCEL]dedup_altloc: dropped 98 alternate-conformer atoms (1090 -> 992)
+Removed 12 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.417e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1090 -> 992)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.838e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1090 -> 992)
+Removed 12 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+11.569e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1090 -> 992)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.838e).
+[2026-08-19 16:05:45,485] [WARNING] [ep 10] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.0, 325.2280354499817, 0.0)
+dedup_altloc: dropped 98 alternate-conformer atoms (1090 -> 992)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.838e).
+[2026-08-19 16:07:09,113] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 16:07:10,087] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>C;96:L>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:09:16,743] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep010_0_20.npz
+[2026-08-19 16:09:17,748] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 124:P>N
+dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:11:08,064] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=245K, U=1.059e8)
+[2026-08-19 16:11:09,090] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:L>F
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:13:10,868] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRF (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep010_1_20.npz
+[2026-08-19 16:13:11,845] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 58:I>P
+dedup_altloc: dropped 98 alternate-conformer atoms (1089 -> 991)
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:15:46,761] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 291/400 (T=319K, U=1.061e8)
+[2026-08-19 16:15:47,790] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:N>H;57:Q>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 15 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:18:07,798] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGILHINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCLKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep010_2_20.npz
+[2026-08-19 16:18:08,804] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:L>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1088 -> 990)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:20:08,184] [INFO] 存活突变体: CVFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep010_3_20.npz
+[2026-08-19 16:20:09,053] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 16:20:09,175] [INFO] 新亲本结构已重建: CCFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 16:20:09,441] [INFO] 伪标签回流: 162 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1296 条）
+[2026-08-19 16:20:10,067] [INFO] [ep 10] Head D 置信度 loss: 0.3524
+[2026-08-19 16:20:10,068] [INFO] [ep 10] alpha=0.998 buffer=440 | wt=CCFGRCELAAAMKRCGLDNY | 12844s
+[2026-08-19 16:20:11,267] [INFO] [ep 10] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  25%|██▌       | 10/40 [3:34:05<9:24:58, 1129.96s/ep, alpha=0.998, buffer=440, crash=Y, wt=CCFGRCEL]
RL post-train:  28%|██▊       | 11/40 [3:34:05<9:35:41, 1191.09s/ep, alpha=0.998, buffer=440, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.794e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.104e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+11.579e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.848e).
+[2026-08-19 16:28:22,195] [WARNING] [ep 11] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.503117322921753, 273.2831879854202, 0.0)
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.848e).
+[2026-08-19 16:29:31,320] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 16:29:32,017] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1088 -> 990)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:31:26,878] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILHINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep011_0_20.npz
+[2026-08-19 16:31:27,567] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 99:V>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1086 -> 988)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:33:17,042] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKICSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep011_1_20.npz
+[2026-08-19 16:33:17,744] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 99:V>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1086 -> 988)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:35:08,744] [WARNING] 本集重复存活，跳过重复写盘: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKICSDGLGMNAWVAWRNRCKGTDVNAWPRGCRL
+[2026-08-19 16:35:09,445] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:L>F
+dedup_altloc: dropped 98 alternate-conformer atoms (1090 -> 992)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:36:42,529] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=223K, U=1.044e8)
+[2026-08-19 16:36:43,221] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:L>C;106:N>C;107:A>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1084 -> 986)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:38:38,247] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILQINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGCGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.81, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep011_2_20.npz
+[2026-08-19 16:38:38,956] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 101:D>C
+dedup_altloc: dropped 94 alternate-conformer atoms (1081 -> 987)
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.576e) by adding 1 Cl- ion(s).
+[2026-08-19 16:39:38,897] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 102/400 (T=159K, U=1.242e8)
+[2026-08-19 16:39:39,494] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 16:39:39,584] [INFO] 新亲本结构已重建: CCFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 16:39:42,327] [INFO] 伪标签回流: 165 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1320 条）
+
RL post-train:  28%|██▊       | 11/40 [3:53:36<9:35:41, 1191.09s/ep, alpha=0.998, buffer=480, crash=Y, wt=CCFGRCEL]
RL post-train:  30%|███       | 12/40 [3:53:36<9:13:00, 1185.01s/ep, alpha=0.998, buffer=480, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 98 alternate-conformer atoms (1088 -> 990)
+Removed 12 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.794e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1088 -> 990)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.848e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1088 -> 990)
+Removed 12 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+11.579e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1088 -> 990)
+Removed 12 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.104e).
+[2026-08-19 16:46:58,711] [WARNING] [ep 12] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 318.1602518558502, 0.0)
+dedup_altloc: dropped 98 alternate-conformer atoms (1088 -> 990)
+Removed 12 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.104e).
+[2026-08-19 16:48:18,992] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 16:48:20,036] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 106:N>C;107:A>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:50:24,711] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILHINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.81, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep012_0_20.npz
+[2026-08-19 16:50:25,740] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 106:N>C;107:A>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 16:52:48,903] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=296K, U=1.015e8)
+[2026-08-19 16:52:49,775] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 16:52:49,914] [INFO] 新亲本结构已重建: CCFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 16:52:51,008] [INFO] 伪标签回流: 166 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1328 条）
+
RL post-train:  30%|███       | 12/40 [4:06:44<9:13:00, 1185.01s/ep, alpha=0.998, buffer=520, crash=Y, wt=CCFGRCEL]
RL post-train:  32%|███▎      | 13/40 [4:06:44<7:59:13, 1064.94s/ep, alpha=0.998, buffer=520, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.181e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.848e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+11.579e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.848e).
+[2026-08-19 17:01:20,450] [WARNING] [ep 13] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 330.0, 0.0)
+dedup_altloc: dropped 98 alternate-conformer atoms (1087 -> 989)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.848e).
+[2026-08-19 17:02:44,450] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 17:02:45,503] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:N>H;58:I>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:05:00,865] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGILHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep013_0_20.npz
+[2026-08-19 17:05:01,917] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 98:I>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1085 -> 987)
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:07:09,543] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGILHINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKCVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep013_1_20.npz
+[2026-08-19 17:07:10,561] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 56:L>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1089 -> 991)
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.580e) by adding 2 Na+ ion(s).
+[2026-08-19 17:09:23,009] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFNTQATNKKTDGLPDYGIHHINSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep013_2_20.npz
+[2026-08-19 17:09:23,908] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 101:D>C
+dedup_altloc: dropped 94 alternate-conformer atoms (1081 -> 987)
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.576e) by adding 1 Cl- ion(s).
+[2026-08-19 17:10:37,175] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 90/400 (T=169K, U=1.174e8)
+[2026-08-19 17:10:37,176] [WARNING] [restart-gate] 新增爆炸黑名单 1 项 (equilibrate 爆炸, bucket=neutral): ['101:D>C']
+[2026-08-19 17:10:38,076] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>H;124:P>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1095 -> 997)
+Removed 17 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.888e) by adding 1 Na+ ion(s).
+[2026-08-19 17:13:13,598] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 339/400 (T=330K, U=1.158e8)
+[2026-08-19 17:13:14,174] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 17:13:14,288] [INFO] 新亲本结构已重建: CCFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 17:13:14,471] [INFO] 伪标签回流: 169 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1352 条）
+
RL post-train:  32%|███▎      | 13/40 [4:27:08<7:59:13, 1064.94s/ep, alpha=0.997, buffer=560, crash=Y, wt=CCFGRCEL]
RL post-train:  35%|███▌      | 14/40 [4:27:08<8:02:13, 1112.82s/ep, alpha=0.997, buffer=560, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 14 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-2.408e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 14 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.620e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 14 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+11.352e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 14 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.620e).
+[2026-08-19 17:20:42,090] [WARNING] [ep 14] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 304.255087852478, 0.0)
+dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 14 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.620e).
+[2026-08-19 17:22:07,006] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 17:22:08,019] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 56:L>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.807e) by adding 2 Na+ ion(s).
+[2026-08-19 17:24:25,387] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep014_0_20.npz
+[2026-08-19 17:24:26,385] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 98:I>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1089 -> 991)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:26:31,748] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGILHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKCVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep014_1_20.npz
+[2026-08-19 17:26:32,745] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 40:T>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1094 -> 996)
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.763e) by adding 1 Na+ ion(s).
+[2026-08-19 17:28:49,475] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHHQATNKKTDGLPDYGILHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep014_2_20.npz
+[2026-08-19 17:28:50,498] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 97:K>C;98:I>C;103:L>C
+dedup_altloc: dropped 96 alternate-conformer atoms (1085 -> 989)
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:31:03,261] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGILHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCVSDGCGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep014_3_20.npz
+[2026-08-19 17:31:04,125] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 17:31:04,282] [INFO] 新亲本结构已重建: CCFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 17:31:05,967] [INFO] 伪标签回流: 173 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1384 条）
+
RL post-train:  35%|███▌      | 14/40 [4:44:59<8:02:13, 1112.82s/ep, alpha=0.997, buffer=600, crash=Y, wt=CCFGRCEL]
RL post-train:  38%|███▊      | 15/40 [4:44:59<7:38:29, 1100.37s/ep, alpha=0.997, buffer=600, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.835e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.938e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+9.881e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.938e).
+[2026-08-19 17:39:35,330] [WARNING] [ep 15] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 306.9971559047699, 0.0)
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.938e).
+[2026-08-19 17:40:58,016] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 17:40:58,900] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 100:S>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:42:47,007] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVCDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.81, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep015_0_20.npz
+[2026-08-19 17:42:47,910] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 40:T>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1096 -> 998)
+Removed 24 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:44:50,168] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHHQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep015_1_20.npz
+[2026-08-19 17:44:50,858] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 97:K>C;98:I>C;99:V>C
+dedup_altloc: dropped 96 alternate-conformer atoms (1088 -> 992)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.568e) by adding 1 Na+ ion(s).
+[2026-08-19 17:46:37,882] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep015_2_20.npz
+[2026-08-19 17:46:38,575] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 99:V>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1092 -> 994)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:48:22,209] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKICSDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.80, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep015_3_20.npz
+[2026-08-19 17:48:22,775] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 17:48:22,889] [INFO] 新亲本结构已重建: CCFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 17:48:25,422] [INFO] 伪标签回流: 177 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1416 条）
+
RL post-train:  38%|███▊      | 15/40 [5:02:19<7:38:29, 1100.37s/ep, alpha=0.996, buffer=640, crash=Y, wt=CCFGRCEL]
RL post-train:  40%|████      | 16/40 [5:02:19<7:12:48, 1082.03s/ep, alpha=0.996, buffer=640, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.029e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.193e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+9.881e).
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.193e).
+[2026-08-19 17:56:26,183] [WARNING] [ep 16] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 315.3642575740814, 0.0)
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 22 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.193e).
+[2026-08-19 17:57:49,881] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 17:57:50,867] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 97:K>C;98:I>C;99:V>C
+dedup_altloc: dropped 96 alternate-conformer atoms (1088 -> 992)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 17:59:51,268] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep016_0_20.npz
+[2026-08-19 17:59:52,256] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 99:V>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1092 -> 994)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 18:02:02,474] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKICCDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep016_1_20.npz
+[2026-08-19 18:02:03,487] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 99:V>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1092 -> 994)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 18:04:10,388] [WARNING] 本集重复存活，跳过重复写盘: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKICCDGLGMCCWVAWRNRCKGTDVNAWPRGCRL
+[2026-08-19 18:04:11,407] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 40:T>H;41:Q>H
+dedup_altloc: dropped 98 alternate-conformer atoms (1097 -> 999)
+Removed 24 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 18:06:17,007] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=249K, U=1.041e8)
+[2026-08-19 18:06:18,030] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 98:I>C
+dedup_altloc: dropped 98 alternate-conformer atoms (1091 -> 993)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 18:08:21,029] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKCVCDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep016_2_20.npz
+[2026-08-19 18:08:22,215] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 48:D>L
+dedup_altloc: dropped 98 alternate-conformer atoms (1093 -> 995)
+Removed 26 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.525e) by adding 1 Cl- ion(s).
+[2026-08-19 18:10:28,435] [INFO] 存活突变体: CCFGRCELAAAMKRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTLGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCKIVCDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep016_3_20.npz
+[2026-08-19 18:10:29,345] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 18:10:29,521] [INFO] 新亲本结构已重建: CCFGRCELAAAMKRCGLDNY... (n_res=129)
+[2026-08-19 18:10:29,770] [INFO] 伪标签回流: 181 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1448 条）
+
RL post-train:  40%|████      | 16/40 [5:24:23<7:12:48, 1082.03s/ep, alpha=0.996, buffer=680, crash=Y, wt=CCFGRCEL]
RL post-train:  42%|████▎     | 17/40 [5:24:23<7:22:42, 1154.90s/ep, alpha=0.996, buffer=680, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 96 alternate-conformer atoms (1088 -> 992)
+Removed 22 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.659e).
+dedup_altloc: dropped 96 alternate-conformer atoms (1088 -> 992)
+Removed 22 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.142e).
+dedup_altloc: dropped 96 alternate-conformer atoms (1088 -> 992)
+Removed 22 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+9.831e).
+dedup_altloc: dropped 96 alternate-conformer atoms (1088 -> 992)
+Removed 22 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.762e).
+[2026-08-19 18:18:31,483] [WARNING] [ep 17] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 306.2472620010376, 0.0)
+dedup_altloc: dropped 96 alternate-conformer atoms (1088 -> 992)
+Removed 22 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.762e).
+[2026-08-19 18:19:41,106] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 18:19:41,781] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 13:K>C
+dedup_altloc: dropped 96 alternate-conformer atoms (1085 -> 989)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.945e) by adding 1 Na+ ion(s).
+[2026-08-19 18:21:23,510] [INFO] 存活突变体: CCFGRCELAAAMCRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCDGLGMCCWVAWRNRCKGTDVNAWPRGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep017_0_20.npz
+[2026-08-19 18:21:24,060] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 18:21:24,184] [INFO] 新亲本结构已重建: CCFGRCELAAAMCRCGLDNY... (n_res=129)
+[2026-08-19 18:21:24,399] [INFO] 伪标签回流: 182 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1456 条）
+
RL post-train:  42%|████▎     | 17/40 [5:35:18<7:22:42, 1154.90s/ep, alpha=0.996, buffer=720, crash=Y, wt=CCFGRCEL]
RL post-train:  45%|████▌     | 18/40 [5:35:18<6:08:20, 1004.57s/ep, alpha=0.996, buffer=720, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 96 alternate-conformer atoms (1085 -> 989)
+Removed 22 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.502e).
+dedup_altloc: dropped 96 alternate-conformer atoms (1085 -> 989)
+Removed 22 H(s) to resolve clashes.
+dedup_altloc: dropped 96 alternate-conformer atoms (1085 -> 989)
+Removed 22 H(s) to resolve clashes.
+Added 9 Cl- ion(s) to neutralize net charge (+8.841e).
+[2026-08-19 18:28:05,589] [WARNING] [ep 18] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 270.7020637989044, 0.0)
+dedup_altloc: dropped 96 alternate-conformer atoms (1085 -> 989)
+Removed 22 H(s) to resolve clashes.
+Added 9 Cl- ion(s) to neutralize net charge (+8.841e).
+[2026-08-19 18:29:27,585] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 18:29:28,510] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:R>C
+dedup_altloc: dropped 89 alternate-conformer atoms (1073 -> 984)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.159e) by adding 1 Na+ ion(s).
+[2026-08-19 18:31:10,007] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=212K, U=1.205e8)
+[2026-08-19 18:31:10,994] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 124:P>N;125:R>N
+dedup_altloc: dropped 96 alternate-conformer atoms (1083 -> 987)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.126e) by adding 1 Na+ ion(s).
+[2026-08-19 18:33:14,740] [INFO] 存活突变体: CCFGRCELAAAMCRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCDGLGMCCWVAWRNRCKGTDVNAWNNGCRL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep018_0_20.npz
+[2026-08-19 18:33:15,668] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:R>H;129:L>N
+dedup_altloc: dropped 89 alternate-conformer atoms (1077 -> 988)
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.062e) by adding 1 Na+ ion(s).
+[2026-08-19 18:35:18,401] [INFO] 存活突变体: CCFGRCELAAAMCHCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCDGLGMCCWVAWRNRCKGTDVNAWPRGCRN (steps=20, Q=0.81, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep018_1_20.npz
+[2026-08-19 18:35:19,254] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 18:35:19,433] [INFO] 新亲本结构已重建: CCFGRCELAAAMCRCGLDNY... (n_res=129)
+[2026-08-19 18:35:19,652] [INFO] 伪标签回流: 184 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1472 条）
+
RL post-train:  45%|████▌     | 18/40 [5:49:13<6:08:20, 1004.57s/ep, alpha=0.995, buffer=760, crash=Y, wt=CCFGRCEL]
RL post-train:  48%|████▊     | 19/40 [5:49:13<5:33:48, 953.72s/ep, alpha=0.995, buffer=760, crash=Y, wt=CCFGRCEL] dedup_altloc: dropped 96 alternate-conformer atoms (1083 -> 987)
+Removed 22 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-6.469e).
+dedup_altloc: dropped 96 alternate-conformer atoms (1083 -> 987)
+Removed 22 H(s) to resolve clashes.
+Added 8 Cl- ion(s) to neutralize net charge (+7.874e).
+dedup_altloc: dropped 96 alternate-conformer atoms (1083 -> 987)
+Removed 22 H(s) to resolve clashes.
+Added 8 Cl- ion(s) to neutralize net charge (+7.874e).
+dedup_altloc: dropped 96 alternate-conformer atoms (1083 -> 987)
+Removed 22 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.815e).
+[2026-08-19 18:43:40,138] [WARNING] [ep 19] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.706008553504944, 330.0, 0.0)
+dedup_altloc: dropped 96 alternate-conformer atoms (1083 -> 987)
+Removed 22 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.815e).
+[2026-08-19 18:45:04,674] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 18:45:05,676] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 101:D>C
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.913e) by adding 1 Cl- ion(s).
+[2026-08-19 18:47:13,088] [INFO] 存活突变体: CCFGRCELAAAMCRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCCGLGMCCWVAWRNRCKGTDVNAWNNGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep019_0_20.npz
+[2026-08-19 18:47:13,948] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 101:D>C
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.913e) by adding 1 Cl- ion(s).
+[2026-08-19 18:49:14,158] [WARNING] 本集重复存活，跳过重复写盘: CCFGRCELAAAMCRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCCGLGMCCWVAWRNRCKGTDVNAWNNGCRL
+[2026-08-19 18:49:14,912] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 18:49:15,070] [INFO] 新亲本结构已重建: CCFGRCELAAAMCRCGLDNY... (n_res=129)
+[2026-08-19 18:49:15,320] [INFO] 伪标签回流: 185 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1480 条）
+
RL post-train:  48%|████▊     | 19/40 [6:03:09<5:33:48, 953.72s/ep, alpha=0.995, buffer=800, crash=Y, wt=CCFGRCEL]
RL post-train:  50%|█████     | 20/40 [6:03:09<5:06:05, 918.27s/ep, alpha=0.995, buffer=800, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.935e).
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.785e).
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+Added 8 Cl- ion(s) to neutralize net charge (+7.602e).
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.785e).
+[2026-08-19 18:56:40,974] [WARNING] [ep 20] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.0, 330.0, 0.0)
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.785e).
+[2026-08-19 18:58:03,183] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 18:58:04,161] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 129:L>N
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 19:00:01,871] [INFO] 存活突变体: CCFGRCELAAAMCRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCCGLGMCCWVAWRNRCKGTDVNAWNNGCRN (steps=20, Q=0.79, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep020_0_20.npz
+[2026-08-19 19:00:02,974] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:R>N
+dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.215e) by adding 1 Na+ ion(s).
+[2026-08-19 19:01:32,652] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.122e8)
+[2026-08-19 19:01:33,508] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 19:01:33,693] [INFO] 新亲本结构已重建: CCFGRCELAAAMCRCGLDNY... (n_res=129)
+[2026-08-19 19:01:33,960] [INFO] 伪标签回流: 186 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1488 条）
+[2026-08-19 19:01:33,994] [INFO] [ep 20] Head D 置信度 loss: 0.3561
+[2026-08-19 19:01:33,995] [INFO] [ep 20] alpha=0.994 buffer=840 | wt=CCFGRCELAAAMCRCGLDNY | 22528s
+[2026-08-19 19:01:35,238] [INFO] [ep 20] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  50%|█████     | 20/40 [6:15:29<5:06:05, 918.27s/ep, alpha=0.994, buffer=840, crash=Y, wt=CCFGRCEL]
RL post-train:  52%|█████▎    | 21/40 [6:15:29<4:33:49, 864.73s/ep, alpha=0.994, buffer=840, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.837e).
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+Added 8 Cl- ion(s) to neutralize net charge (+7.699e).
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+[2026-08-19 19:10:02,184] [WARNING] [ep 21] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.359048962593079, 330.0, 0.0)
+dedup_altloc: dropped 92 alternate-conformer atoms (1077 -> 985)
+Removed 23 H(s) to resolve clashes.
+[2026-08-19 19:11:25,469] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 19:11:26,476] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 128:R>N
+dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.989e) by adding 1 Na+ ion(s).
+[2026-08-19 19:13:23,270] [INFO] 存活突变体: CCFGRCELAAAMCRCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCCGLGMCCWVAWRNRCKGTDVNAWNNGCNN (steps=20, Q=0.81, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep021_0_20.npz
+[2026-08-19 19:13:24,050] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 19:13:24,249] [INFO] 新亲本结构已重建: CCFGRCELAAAMCRCGLDNY... (n_res=129)
+[2026-08-19 19:13:24,487] [INFO] 伪标签回流: 187 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1496 条）
+
RL post-train:  52%|█████▎    | 21/40 [6:27:18<4:33:49, 864.73s/ep, alpha=0.994, buffer=880, crash=Y, wt=CCFGRCEL]
RL post-train:  55%|█████▌    | 22/40 [6:27:18<4:05:25, 818.07s/ep, alpha=0.994, buffer=880, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-6.837e).
+dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+Added 7 Cl- ion(s) to neutralize net charge (+6.699e).
+dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+Added 7 Cl- ion(s) to neutralize net charge (+6.699e).
+dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.989e).
+[2026-08-19 19:21:11,378] [WARNING] [ep 22] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 322.6475476026535, 0.0)
+dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.989e).
+[2026-08-19 19:22:18,325] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 19:22:19,038] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 122:A>N
+dedup_altloc: dropped 85 alternate-conformer atoms (1070 -> 985)
+Removed 25 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.681e) by adding 1 Na+ ion(s).
+[2026-08-19 19:23:35,942] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=230K, U=1.104e8)
+
RL post-train:  55%|█████▌    | 22/40 [6:37:29<4:05:25, 818.07s/ep, alpha=0.994, buffer=920, crash=Y, wt=CCFGRCEL]
RL post-train:  57%|█████▊    | 23/40 [6:37:29<3:34:13, 756.07s/ep, alpha=0.994, buffer=920, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+Added 7 Cl- ion(s) to neutralize net charge (+6.699e).
+[2026-08-19 19:24:48,492] [WARNING] [ep 23] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 315.413250207901, 0.0)
+dedup_altloc: dropped 85 alternate-conformer atoms (1067 -> 982)
+Removed 23 H(s) to resolve clashes.
+Added 7 Cl- ion(s) to neutralize net charge (+6.699e).
+[2026-08-19 19:25:54,737] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 19:25:55,413] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:R>N
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.301e) by adding 1 Na+ ion(s).
+[2026-08-19 19:27:35,283] [INFO] 存活突变体: CCFGRCELAAAMCNCGLDNYRGYSLGNWVCAAKFESNFHTQATNKKTDGLPDYGIHHHNSRWWCNDGRTPGWIIICNIPCCCCLSSDITASVCCCCCCCCCGLGMCCWVAWRNRCKGTDVNAWNNGCNN (steps=20, Q=0.80, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_6qqe_ep023_0_20.npz
+[2026-08-19 19:27:35,849] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 19:27:35,991] [INFO] 新亲本结构已重建: CCFGRCELAAAMCNCGLDNY... (n_res=129)
+[2026-08-19 19:27:36,187] [INFO] 伪标签回流: 188 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1504 条）
+
RL post-train:  57%|█████▊    | 23/40 [6:41:29<3:34:13, 756.07s/ep, alpha=0.994, buffer=940, crash=Y, wt=CCFGRCEL]
RL post-train:  60%|██████    | 24/40 [6:41:29<2:40:20, 601.29s/ep, alpha=0.994, buffer=940, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 8 Na+ ion(s) to neutralize net charge (-7.837e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 6 Cl- ion(s) to neutralize net charge (+5.699e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+[2026-08-19 19:35:26,080] [WARNING] [ep 24] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.243317365646362, 330.0, 0.0)
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+[2026-08-19 19:36:45,442] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+
RL post-train:  60%|██████    | 24/40 [6:50:39<2:40:20, 601.29s/ep, alpha=0.993, buffer=980, crash=Y, wt=CCFGRCEL]
RL post-train:  62%|██████▎   | 25/40 [6:50:39<2:26:25, 585.68s/ep, alpha=0.993, buffer=980, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+
RL post-train:  62%|██████▎   | 25/40 [6:53:24<2:26:25, 585.68s/ep, alpha=0.993, buffer=1020, crash=N, wt=CCFGRCEL]
RL post-train:  65%|██████▌   | 26/40 [6:53:24<1:47:13, 459.54s/ep, alpha=0.993, buffer=1020, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+
RL post-train:  65%|██████▌   | 26/40 [6:56:10<1:47:13, 459.54s/ep, alpha=0.992, buffer=1060, crash=N, wt=CCFGRCEL]
RL post-train:  68%|██████▊   | 27/40 [6:56:10<1:20:30, 371.59s/ep, alpha=0.992, buffer=1060, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  68%|██████▊   | 27/40 [6:59:00<1:20:30, 371.59s/ep, alpha=0.992, buffer=1100, crash=N, wt=CCFGRCEL]
RL post-train:  70%|███████   | 28/40 [6:59:00<1:02:11, 310.94s/ep, alpha=0.992, buffer=1100, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+
RL post-train:  70%|███████   | 28/40 [7:00:33<1:02:11, 310.94s/ep, alpha=0.992, buffer=1140, crash=N, wt=CCFGRCEL]
RL post-train:  72%|███████▎  | 29/40 [7:00:33<45:00, 245.52s/ep, alpha=0.992, buffer=1140, crash=N, wt=CCFGRCEL]  dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  72%|███████▎  | 29/40 [7:02:10<45:00, 245.52s/ep, alpha=0.991, buffer=1180, crash=N, wt=CCFGRCEL]
RL post-train:  75%|███████▌  | 30/40 [7:02:10<33:29, 200.97s/ep, alpha=0.991, buffer=1180, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+[2026-08-19 19:49:49,788] [INFO] [ep 30] Head D 置信度 loss: 0.3466
+[2026-08-19 19:49:49,789] [INFO] [ep 30] alpha=0.991 buffer=1220 | wt=CCFGRCELAAAMCNCGLDNY | 25424s
+[2026-08-19 19:49:50,831] [INFO] [ep 30] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  75%|███████▌  | 30/40 [7:03:44<33:29, 200.97s/ep, alpha=0.991, buffer=1220, crash=N, wt=CCFGRCEL]
RL post-train:  78%|███████▊  | 31/40 [7:03:44<25:20, 168.99s/ep, alpha=0.991, buffer=1220, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  78%|███████▊  | 31/40 [7:06:17<25:20, 168.99s/ep, alpha=0.990, buffer=1260, crash=N, wt=CCFGRCEL]
RL post-train:  80%|████████  | 32/40 [7:06:17<21:53, 164.14s/ep, alpha=0.990, buffer=1260, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 6 Cl- ion(s) to neutralize net charge (+5.699e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  80%|████████  | 32/40 [7:08:49<21:53, 164.14s/ep, alpha=0.990, buffer=1300, crash=N, wt=CCFGRCEL]
RL post-train:  82%|████████▎ | 33/40 [7:08:49<18:43, 160.53s/ep, alpha=0.990, buffer=1300, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+[2026-08-19 19:56:05,502] [WARNING] [ep 33] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 330.0, 0.0)
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+[2026-08-19 19:57:10,865] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+
RL post-train:  82%|████████▎ | 33/40 [7:11:04<18:43, 160.53s/ep, alpha=0.990, buffer=1320, crash=Y, wt=CCFGRCEL]
RL post-train:  85%|████████▌ | 34/40 [7:11:04<15:17, 152.91s/ep, alpha=0.990, buffer=1320, crash=Y, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  85%|████████▌ | 34/40 [7:12:24<15:17, 152.91s/ep, alpha=0.989, buffer=1360, crash=N, wt=CCFGRCEL]
RL post-train:  88%|████████▊ | 35/40 [7:12:24<10:55, 131.06s/ep, alpha=0.989, buffer=1360, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  88%|████████▊ | 35/40 [7:13:44<10:55, 131.06s/ep, alpha=0.989, buffer=1400, crash=N, wt=CCFGRCEL]
RL post-train:  90%|█████████ | 36/40 [7:13:44<07:42, 115.56s/ep, alpha=0.989, buffer=1400, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  90%|█████████ | 36/40 [7:15:03<07:42, 115.56s/ep, alpha=0.988, buffer=1440, crash=N, wt=CCFGRCEL]
RL post-train:  92%|█████████▎| 37/40 [7:15:03<05:14, 104.72s/ep, alpha=0.988, buffer=1440, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+
RL post-train:  92%|█████████▎| 37/40 [7:17:37<05:14, 104.72s/ep, alpha=0.988, buffer=1480, crash=N, wt=CCFGRCEL]
RL post-train:  95%|█████████▌| 38/40 [7:17:37<03:58, 119.37s/ep, alpha=0.988, buffer=1480, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.280e).
+
RL post-train:  95%|█████████▌| 38/40 [7:19:13<03:58, 119.37s/ep, alpha=0.988, buffer=1520, crash=N, wt=CCFGRCEL]
RL post-train:  98%|█████████▊| 39/40 [7:19:13<01:52, 112.47s/ep, alpha=0.988, buffer=1520, crash=N, wt=CCFGRCEL]dedup_altloc: dropped 78 alternate-conformer atoms (1057 -> 979)
+Removed 23 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.989e).
+[2026-08-19 20:06:54,675] [INFO] [ep 39] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  98%|█████████▊| 39/40 [7:20:48<01:52, 112.47s/ep, alpha=0.988, buffer=1560, crash=N, wt=CCFGRCEL]
RL post-train: 100%|██████████| 40/40 [7:20:48<00:00, 107.22s/ep, alpha=0.988, buffer=1560, crash=N, wt=CCFGRCEL]
RL post-train: 100%|██████████| 40/40 [7:20:48<00:00, 661.21s/ep, alpha=0.988, buffer=1560, crash=N, wt=CCFGRCEL]
+2026-08-19 20:07:38.517973: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+2026-08-19 20:07:41.993913: I tensorflow/core/platform/cpu_feature_guard.cc:210] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
+To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
+2026-08-19 20:08:31.949879: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+[2026-08-19 20:09:14,622] [INFO] 数据管线初始结构: KVFGRCELAAAMKRHGLDNYRGYSLGNWVC... n_res=129
+[2026-08-19 20:09:14,689] [INFO] [自检] reward归一化: True | reward±10clip: True | clampA+B: True | place_sidechain: True | pred_ca默认: True
+[2026-08-19 20:09:14,690] [INFO] [自检] sac防护: u_hist归一化: True | 输入清洗: True | y/q clip: True | q clip: True | y兜底: True | NaN梯度置零: True
+Added 7 Cl- ion(s) to neutralize net charge (+7.076e).
+[2026-08-19 20:12:07,863] [INFO] 快筛通过: U=-789508.1 kcal/mol，进入双路探索
+2026-08-19 20:12:08.089841: E external/local_xla/xla/stream_executor/cuda/cuda_platform.cc:51] failed call to cuInit: INTERNAL: CUDA error: Failed call to cuInit: UNKNOWN ERROR (303)
+/public/home/redelectricity/miniconda3/envs/spice/lib/python3.12/site-packages/keras/src/saving/saving_lib.py:685: UserWarning: A total of 3 objects could not be loaded. Example error message for object <Dense name=head_b_mutation, built=True>:
+
+Layer 'head_b_mutation' expected 2 variables, but received 0 variables during loading. Expected: ['kernel', 'bias']
+
+List of objects that could not be loaded:
+[<Dense name=head_b_mutation, built=True>, <Dense name=head_c_env_offset, built=True>, <Dense name=head_d_confidence, built=True>]
+  warnings.warn(msg)
+[2026-08-19 20:12:15,944] [INFO] 已加载 Pre-train 权重: ../data/data_efficiency/n10/checkpoints/best_weights.weights.h5
+
RL post-train:   0%|          | 0/40 [00:00<?, ?ep/s]Added 7 Cl- ion(s) to neutralize net charge (+7.076e).
+[2026-08-19 20:15:17,370] [INFO] [anchor] m5 基线: 0.070
+Added 4 Cl- ion(s) to neutralize net charge (+3.840e).
+Added 7 Cl- ion(s) to neutralize net charge (+7.076e).
+[2026-08-19 20:19:32,271] [WARNING] [ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.982430934906006, 320.1379810869694, 0.0)
+Added 7 Cl- ion(s) to neutralize net charge (+7.076e).
+[2026-08-19 20:20:54,953] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 20:20:55,948] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 93:N>E
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 20:22:59,274] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVECAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep000_0_20.npz
+[2026-08-19 20:23:00,265] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:D>E
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 20:25:02,639] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep000_1_20.npz
+[2026-08-19 20:25:03,680] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 20:27:04,149] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASENCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep000_2_20.npz
+[2026-08-19 20:27:05,057] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 93:N>E
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 20:28:53,520] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVECAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 20:28:54,206] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 86:S>E
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 20:30:35,113] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSEDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep000_3_20.npz
+[2026-08-19 20:30:35,803] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 85:S>E;86:S>E;87:D>E
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.936e) by adding 2 Na+ ion(s).
+[2026-08-19 20:32:23,015] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLEEEITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep000_4_20.npz
+[2026-08-19 20:32:23,685] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 93:N>E
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 20:34:10,376] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVECAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 20:34:10,933] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 20:34:10,943] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 20:34:11,179] [INFO] 伪标签回流: 193 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1544 条）
+[2026-08-19 20:34:11,182] [INFO] [ep 0] alpha=1.000 buffer=20 | wt=KVFGRCELAAAMKRHGLDNY | 1315s
+[2026-08-19 20:34:14,362] [INFO] [ep 0] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:   0%|          | 0/40 [21:57<?, ?ep/s, alpha=1.000, buffer=20, crash=Y, wt=KVFGRCEL]
RL post-train:   2%|▎         | 1/40 [21:57<14:16:32, 1317.76s/ep, alpha=1.000, buffer=20, crash=Y, wt=KVFGRCEL]Added 3 Cl- ion(s) to neutralize net charge (+2.840e).
+Added 6 Cl- ion(s) to neutralize net charge (+6.076e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.746e).
+[2026-08-19 20:41:01,422] [WARNING] [ep 1] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.031682848930359, 306.0598493218422, 0.0)
+Added 16 Cl- ion(s) to neutralize net charge (+15.746e).
+[2026-08-19 20:42:23,565] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 20:42:24,595] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>C
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 20:44:22,299] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.80, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep001_0_20.npz
+[2026-08-19 20:44:23,323] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:T>N
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 20:46:32,874] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASVECAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep001_1_20.npz
+[2026-08-19 20:46:33,842] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 20:49:16,811] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASEECAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep001_2_20.npz
+[2026-08-19 20:49:17,692] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 20:49:17,724] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 20:49:18,020] [INFO] 伪标签回流: 196 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1568 条）
+
RL post-train:   2%|▎         | 1/40 [37:01<14:16:32, 1317.76s/ep, alpha=1.000, buffer=60, crash=Y, wt=KVFGRCEL]
RL post-train:   5%|▌         | 2/40 [37:01<11:20:19, 1074.20s/ep, alpha=1.000, buffer=60, crash=Y, wt=KVFGRCEL]Added 3 Cl- ion(s) to neutralize net charge (+2.647e).
+Added 6 Cl- ion(s) to neutralize net charge (+5.882e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.746e).
+Added 6 Cl- ion(s) to neutralize net charge (+6.076e).
+[2026-08-19 20:57:45,151] [WARNING] [ep 2] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.317272029817104, 304.6075838506222, 0.0)
+Added 6 Cl- ion(s) to neutralize net charge (+6.076e).
+[2026-08-19 20:59:03,249] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 20:59:04,179] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:T>N
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:01:18,395] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep002_0_20.npz
+[2026-08-19 21:01:19,313] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 21:03:15,065] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep002_1_20.npz
+[2026-08-19 21:03:16,080] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>D
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:05:14,130] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep002_2_20.npz
+[2026-08-19 21:05:15,265] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 88:I>N
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:07:20,785] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDNTASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep002_3_20.npz
+[2026-08-19 21:07:21,777] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 21:09:34,079] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 21:09:34,947] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 21:09:34,986] [INFO] 新亲本结构已重建: KVFGRCELAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 21:09:35,261] [INFO] 伪标签回流: 200 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1600 条）
+
RL post-train:   5%|▌         | 2/40 [57:18<11:20:19, 1074.20s/ep, alpha=1.000, buffer=100, crash=Y, wt=KVFGRCEL]
RL post-train:   8%|▊         | 3/40 [57:18<11:42:41, 1139.50s/ep, alpha=1.000, buffer=100, crash=Y, wt=KVFGRCEL]Added 3 Cl- ion(s) to neutralize net charge (+2.647e).
+Added 6 Cl- ion(s) to neutralize net charge (+5.882e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.746e).
+Added 6 Cl- ion(s) to neutralize net charge (+6.076e).
+[2026-08-19 21:18:00,032] [WARNING] [ep 3] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.298776805400848, 309.43776324391365, 0.0)
+Added 6 Cl- ion(s) to neutralize net charge (+6.076e).
+[2026-08-19 21:19:24,063] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 21:19:25,045] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:E>D
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:21:26,651] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep003_0_20.npz
+[2026-08-19 21:21:27,669] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 21:23:40,075] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep003_1_20.npz
+[2026-08-19 21:23:41,101] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.924e) by adding 1 Na+ ion(s).
+[2026-08-19 21:26:17,661] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 21:26:18,589] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>W
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.840e) by adding 2 Na+ ion(s).
+[2026-08-19 21:28:09,959] [INFO] 存活突变体: KVFGWCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep003_2_20.npz
+[2026-08-19 21:28:10,645] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:D>E
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:29:50,707] [INFO] 存活突变体: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEINASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep003_3_20.npz
+[2026-08-19 21:29:51,259] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 21:29:51,291] [INFO] 新亲本结构已重建: KVFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 21:29:51,481] [INFO] 伪标签回流: 204 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1632 条）
+
RL post-train:   8%|▊         | 3/40 [1:17:34<11:42:41, 1139.50s/ep, alpha=1.000, buffer=140, crash=Y, wt=KVFGRCDL]
RL post-train:  10%|█         | 4/40 [1:17:34<11:41:52, 1169.79s/ep, alpha=1.000, buffer=140, crash=Y, wt=KVFGRCDL]Added 3 Cl- ion(s) to neutralize net charge (+2.647e).
+Added 6 Cl- ion(s) to neutralize net charge (+6.076e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.746e).
+[2026-08-19 21:36:43,764] [WARNING] [ep 4] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 306.2249267101288, 0.0)
+Added 16 Cl- ion(s) to neutralize net charge (+15.746e).
+[2026-08-19 21:38:05,977] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 21:38:06,984] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:40:44,661] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep004_0_20.npz
+[2026-08-19 21:40:45,693] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:D>E
+[solvent_reuse] Pruned 24 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:42:45,518] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEINASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep004_1_20.npz
+[2026-08-19 21:42:46,544] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>W
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.170e) by adding 2 Na+ ion(s).
+[2026-08-19 21:44:50,120] [INFO] 存活突变体: KVFGWCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep004_2_20.npz
+[2026-08-19 21:44:51,145] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 92:V>E
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:47:06,224] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 21:47:07,228] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:D>E;88:I>E
+[solvent_reuse] Pruned 22 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:49:22,516] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEENASVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep004_3_20.npz
+[2026-08-19 21:49:23,535] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 91:S>E
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[2026-08-19 21:51:38,282] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINAEVECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep004_4_20.npz
+[2026-08-19 21:51:39,147] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 21:51:39,207] [INFO] 新亲本结构已重建: KVFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 21:51:40,553] [INFO] 伪标签回流: 209 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1672 条）
+
RL post-train:  10%|█         | 4/40 [1:39:24<11:41:52, 1169.79s/ep, alpha=1.000, buffer=180, crash=Y, wt=KVFGRCDL]
RL post-train:  12%|█▎        | 5/40 [1:39:24<11:51:40, 1220.03s/ep, alpha=1.000, buffer=180, crash=Y, wt=KVFGRCDL]Added 2 Cl- ion(s) to neutralize net charge (+1.647e).
+Added 5 Cl- ion(s) to neutralize net charge (+4.882e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.746e).
+Added 5 Cl- ion(s) to neutralize net charge (+4.882e).
+[2026-08-19 21:59:41,784] [WARNING] [ep 5] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.75198408961296, 303.94312873482704, 0.0)
+Added 5 Cl- ion(s) to neutralize net charge (+4.882e).
+[2026-08-19 22:00:50,854] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 22:00:51,556] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:D>E
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 22:02:51,068] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep005_0_20.npz
+[2026-08-19 22:02:51,753] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:N>E
+Removed 1 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.075e) by adding 1 Na+ ion(s).
+[2026-08-19 22:04:58,617] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDIEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep005_1_20.npz
+[2026-08-19 22:04:59,610] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>E
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.016e) by adding 2 Na+ ion(s).
+[2026-08-19 22:06:59,034] [INFO] 存活突变体: KVFGECDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep005_2_20.npz
+[2026-08-19 22:07:00,058] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:D>E
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-19 22:09:06,561] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 22:09:07,588] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 88:I>E
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.118e) by adding 1 Na+ ion(s).
+[2026-08-19 22:11:25,152] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDENASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep005_3_20.npz
+[2026-08-19 22:11:26,014] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 22:11:26,080] [INFO] 新亲本结构已重建: KVFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 22:11:26,385] [INFO] 伪标签回流: 213 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1704 条）
+
RL post-train:  12%|█▎        | 5/40 [1:59:09<11:51:40, 1220.03s/ep, alpha=1.000, buffer=220, crash=Y, wt=KVFGRCDL]
RL post-train:  15%|█▌        | 6/40 [1:59:09<11:24:45, 1208.39s/ep, alpha=1.000, buffer=220, crash=Y, wt=KVFGRCDL]Added 2 Cl- ion(s) to neutralize net charge (+1.634e).
+Added 5 Cl- ion(s) to neutralize net charge (+4.870e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.795e).
+Added 5 Cl- ion(s) to neutralize net charge (+4.870e).
+[2026-08-19 22:20:04,554] [WARNING] [ep 6] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.84478747844696, 303.2963282763958, 0.0)
+Added 5 Cl- ion(s) to neutralize net charge (+4.870e).
+[2026-08-19 22:21:37,791] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 22:21:38,784] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:N>E
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.130e) by adding 1 Na+ ion(s).
+[2026-08-19 22:24:01,504] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEIEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep006_0_20.npz
+[2026-08-19 22:24:02,532] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.130e) by adding 1 Na+ ion(s).
+[2026-08-19 22:26:10,211] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEINASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep006_1_20.npz
+[2026-08-19 22:26:11,281] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 88:I>N
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-19 22:28:25,329] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep006_2_20.npz
+[2026-08-19 22:28:26,097] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 22:28:26,153] [INFO] 新亲本结构已重建: KVFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 22:28:26,402] [INFO] 伪标签回流: 216 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1728 条）
+
RL post-train:  15%|█▌        | 6/40 [2:16:09<11:24:45, 1208.39s/ep, alpha=1.000, buffer=260, crash=Y, wt=KVFGRCDL]
RL post-train:  18%|█▊        | 7/40 [2:16:09<10:30:44, 1146.81s/ep, alpha=1.000, buffer=260, crash=Y, wt=KVFGRCDL]Added 1 Cl- ion(s) to neutralize net charge (+0.634e).
+Added 4 Cl- ion(s) to neutralize net charge (+4.063e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.795e).
+Added 4 Cl- ion(s) to neutralize net charge (+4.063e).
+[2026-08-19 22:35:58,700] [WARNING] [ep 7] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.653551608324051, 310.59735494852066, 0.0)
+Added 4 Cl- ion(s) to neutralize net charge (+4.063e).
+[2026-08-19 22:37:21,991] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 22:37:23,030] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 88:I>N
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 22:39:50,640] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep007_0_20.npz
+[2026-08-19 22:39:51,636] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.937e) by adding 1 Na+ ion(s).
+[2026-08-19 22:41:58,452] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEIEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep007_1_20.npz
+[2026-08-19 22:41:59,415] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 14:R>D
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.937e) by adding 2 Na+ ion(s).
+[2026-08-19 22:44:00,089] [INFO] 存活突变体: KVFGRCDLAAAMKDHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEIEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep007_2_20.npz
+[2026-08-19 22:44:01,065] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.937e) by adding 2 Na+ ion(s).
+[2026-08-19 22:46:00,623] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYDGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSEIEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep007_3_20.npz
+[2026-08-19 22:46:01,486] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 22:46:01,554] [INFO] 新亲本结构已重建: KVFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 22:46:01,861] [INFO] 伪标签回流: 220 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1760 条）
+
RL post-train:  18%|█▊        | 7/40 [2:33:45<10:30:44, 1146.81s/ep, alpha=0.999, buffer=300, crash=Y, wt=KVFGRCDL]
RL post-train:  20%|██        | 8/40 [2:33:45<9:56:07, 1117.73s/ep, alpha=0.999, buffer=300, crash=Y, wt=KVFGRCDL] Added 1 Cl- ion(s) to neutralize net charge (+0.634e).
+Added 4 Cl- ion(s) to neutralize net charge (+3.870e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.795e).
+Added 4 Cl- ion(s) to neutralize net charge (+3.870e).
+[2026-08-19 22:54:39,359] [WARNING] [ep 8] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.767859101295471, 313.8765907883644, 0.0)
+Added 4 Cl- ion(s) to neutralize net charge (+3.870e).
+[2026-08-19 22:56:03,824] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 22:56:04,873] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:E>N
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.870e) by adding 1 Cl- ion(s).
+[2026-08-19 22:58:13,293] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep008_0_20.npz
+[2026-08-19 22:58:14,178] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.130e) by adding 1 Na+ ion(s).
+[2026-08-19 23:00:11,603] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep008_1_20.npz
+[2026-08-19 23:00:12,500] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.653e) by adding 1 Na+ ion(s).
+[2026-08-19 23:02:05,136] [INFO] 存活突变体: KVFGRCDLNAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep008_2_20.npz
+[2026-08-19 23:02:05,825] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 46:N>C
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 23:03:51,538] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRCTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep008_3_20.npz
+[2026-08-19 23:03:52,223] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:E>N
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.870e) by adding 1 Cl- ion(s).
+[2026-08-19 23:05:45,717] [WARNING] 本集重复存活，跳过重复写盘: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-19 23:05:46,402] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 45:R>S
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-19 23:07:43,001] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENEASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep008_4_20.npz
+[2026-08-19 23:07:43,816] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 23:07:43,867] [INFO] 新亲本结构已重建: KVFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 23:07:45,814] [INFO] 伪标签回流: 225 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1800 条）
+
RL post-train:  20%|██        | 8/40 [2:55:29<9:56:07, 1117.73s/ep, alpha=0.999, buffer=340, crash=Y, wt=KVFGRCDL]
RL post-train:  22%|██▎       | 9/40 [2:55:29<10:07:34, 1175.94s/ep, alpha=0.999, buffer=340, crash=Y, wt=KVFGRCDL]Added 2 Cl- ion(s) to neutralize net charge (+1.634e).
+Added 5 Cl- ion(s) to neutralize net charge (+4.870e).
+Added 16 Cl- ion(s) to neutralize net charge (+15.795e).
+Added 5 Cl- ion(s) to neutralize net charge (+4.870e).
+[2026-08-19 23:16:16,766] [WARNING] [ep 9] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.466930508613586, 315.6675659418106, 0.0)
+Added 5 Cl- ion(s) to neutralize net charge (+4.870e).
+[2026-08-19 23:17:38,730] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 23:17:39,682] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 45:R>S
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-19 23:19:49,083] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep009_0_20.npz
+[2026-08-19 23:19:50,089] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.130e) by adding 1 Na+ ion(s).
+[2026-08-19 23:21:57,256] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep009_1_20.npz
+[2026-08-19 23:21:58,289] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.653e) by adding 1 Na+ ion(s).
+[2026-08-19 23:24:00,413] [INFO] 存活突变体: KVFGRCDLNAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep009_2_20.npz
+[2026-08-19 23:24:01,370] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:L>N
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 23:26:08,034] [INFO] 存活突变体: KVFGRCDNAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep009_3_20.npz
+[2026-08-19 23:26:09,070] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 106:N>C
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-19 23:28:08,529] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMCAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep009_4_20.npz
+[2026-08-19 23:28:09,540] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 43:T>E
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.130e) by adding 1 Na+ ion(s).
+[2026-08-19 23:30:05,884] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQAENRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep009_5_20.npz
+[2026-08-19 23:30:06,754] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>D
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.130e) by adding 1 Na+ ion(s).
+[2026-08-19 23:32:03,254] [INFO] 存活突变体: KDFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep009_6_20.npz
+[2026-08-19 23:32:03,978] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 23:32:04,034] [INFO] 新亲本结构已重建: KVFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 23:32:04,334] [INFO] 伪标签回流: 232 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1856 条）
+
RL post-train:  22%|██▎       | 9/40 [3:19:47<10:07:34, 1175.94s/ep, alpha=0.999, buffer=380, crash=Y, wt=KVFGRCDL]
RL post-train:  25%|██▌       | 10/40 [3:19:47<10:31:35, 1263.18s/ep, alpha=0.999, buffer=380, crash=Y, wt=KVFGRCDL]Added 1 Cl- ion(s) to neutralize net charge (+0.663e).
+Added 4 Cl- ion(s) to neutralize net charge (+3.899e).
+Added 15 Cl- ion(s) to neutralize net charge (+14.823e).
+Added 4 Cl- ion(s) to neutralize net charge (+3.899e).
+[2026-08-19 23:40:11,773] [WARNING] [ep 10] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 309.9235419034958, 0.0)
+Added 4 Cl- ion(s) to neutralize net charge (+3.899e).
+[2026-08-19 23:41:35,639] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-19 23:41:36,623] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 2:V>D
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-19 23:43:38,372] [INFO] 存活突变体: KDFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep010_0_20.npz
+[2026-08-19 23:43:39,347] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:L>N
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-19 23:45:44,988] [INFO] 存活突变体: KVFGRCDNAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep010_1_20.npz
+[2026-08-19 23:45:45,990] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.591e) by adding 1 Na+ ion(s).
+[2026-08-19 23:47:48,567] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWNCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep010_2_20.npz
+[2026-08-19 23:47:49,533] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-19 23:49:54,613] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep010_3_20.npz
+[2026-08-19 23:49:55,612] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-19 23:52:00,545] [INFO] 存活突变体: KVFGRCDLNAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep010_4_20.npz
+[2026-08-19 23:52:01,529] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.101e) by adding 2 Na+ ion(s).
+[2026-08-19 23:54:02,959] [INFO] 存活突变体: KVFGRCDLAAAMKRHGLDNYDGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep010_5_20.npz
+[2026-08-19 23:54:03,757] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-19 23:54:03,845] [INFO] 新亲本结构已重建: KDFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-19 23:54:04,139] [INFO] 伪标签回流: 238 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1904 条）
+[2026-08-19 23:54:04,851] [INFO] [ep 10] Head D 置信度 loss: 0.4332
+[2026-08-19 23:54:04,852] [INFO] [ep 10] alpha=0.998 buffer=420 | wt=KDFGRCDLAAAMKRHGLDNY | 13309s
+[2026-08-19 23:54:05,885] [INFO] [ep 10] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  25%|██▌       | 10/40 [3:41:49<10:31:35, 1263.18s/ep, alpha=0.998, buffer=420, crash=Y, wt=KDFGRCDL]
RL post-train:  28%|██▊       | 11/40 [3:41:49<10:19:10, 1281.04s/ep, alpha=0.998, buffer=420, crash=Y, wt=KDFGRCDL]Added 3 Cl- ion(s) to neutralize net charge (+2.899e).
+Added 15 Cl- ion(s) to neutralize net charge (+14.823e).
+Added 3 Cl- ion(s) to neutralize net charge (+2.899e).
+[2026-08-20 00:02:35,477] [WARNING] [ep 11] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.574096143245697, 296.91649782657623, 0.0)
+Added 3 Cl- ion(s) to neutralize net charge (+2.899e).
+[2026-08-20 00:03:49,583] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 00:03:50,267] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-20 00:05:43,068] [INFO] 存活突变体: KDFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep011_0_20.npz
+[2026-08-20 00:05:43,748] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:L>N
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 00:07:32,314] [INFO] 存活突变体: KDFGRCDNAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep011_1_20.npz
+[2026-08-20 00:07:32,993] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 00:09:37,785] [INFO] 存活突变体: KDFGRCDLNAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep011_2_20.npz
+[2026-08-20 00:09:38,731] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-20 00:11:50,834] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 00:11:51,793] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>E
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-20 00:13:55,300] [INFO] 存活突变体: KDFGRCDLAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNSNTDGSTDYGILEINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep011_3_20.npz
+[2026-08-20 00:13:56,246] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:V>E
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.101e) by adding 1 Na+ ion(s).
+[2026-08-20 00:16:03,954] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCDLAAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 00:16:04,815] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 00:16:04,892] [INFO] 新亲本结构已重建: KDFGRCDLAAAMKRHGLDNY... (n_res=129)
+[2026-08-20 00:16:05,207] [INFO] 伪标签回流: 242 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1936 条）
+
RL post-train:  28%|██▊       | 11/40 [4:03:48<10:19:10, 1281.04s/ep, alpha=0.998, buffer=460, crash=Y, wt=KDFGRCDL]
RL post-train:  30%|███       | 12/40 [4:03:48<10:03:15, 1292.69s/ep, alpha=0.998, buffer=460, crash=Y, wt=KDFGRCDL]Added 1 Na+ ion(s) to neutralize net charge (-1.337e).
+Added 2 Cl- ion(s) to neutralize net charge (+1.899e).
+Added 15 Cl- ion(s) to neutralize net charge (+14.823e).
+Added 2 Cl- ion(s) to neutralize net charge (+2.092e).
+[2026-08-20 00:24:39,755] [WARNING] [ep 12] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.815597057342529, 316.4720144867897, 0.0)
+Added 2 Cl- ion(s) to neutralize net charge (+2.092e).
+[2026-08-20 00:26:04,339] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 00:26:05,332] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 7:D>N;9:A>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.569e) by adding 1 Cl- ion(s).
+[2026-08-20 00:28:20,507] [INFO] 存活突变体: KDFGRCNLNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep012_0_20.npz
+[2026-08-20 00:28:21,541] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 9:A>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[2026-08-20 00:30:30,000] [INFO] 存活突变体: KDFGRCDLNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep012_1_20.npz
+[2026-08-20 00:30:31,032] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.908e) by adding 2 Na+ ion(s).
+[2026-08-20 00:32:27,223] [INFO] 存活突变体: KDFGRCDLAAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep012_2_20.npz
+[2026-08-20 00:32:28,145] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.908e) by adding 2 Na+ ion(s).
+[2026-08-20 00:34:20,598] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCDLAAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 00:34:21,335] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 00:34:21,415] [INFO] 新亲本结构已重建: KDFGRCNLNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 00:34:21,735] [INFO] 伪标签回流: 245 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1960 条）
+
RL post-train:  30%|███       | 12/40 [4:22:05<10:03:15, 1292.69s/ep, alpha=0.998, buffer=500, crash=Y, wt=KDFGRCNL]
RL post-train:  32%|███▎      | 13/40 [4:22:05<9:14:58, 1233.27s/ep, alpha=0.998, buffer=500, crash=Y, wt=KDFGRCNL] Removed 2 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.861e).
+Removed 2 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.375e).
+Removed 2 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.300e).
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.569e).
+[2026-08-20 00:42:00,859] [WARNING] [ep 13] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.229384124279022, 330.0, 0.0)
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.569e).
+[2026-08-20 00:43:11,393] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 00:43:12,075] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 8:L>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[2026-08-20 00:45:17,651] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep013_0_20.npz
+[2026-08-20 00:45:18,627] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.431e) by adding 2 Na+ ion(s).
+[2026-08-20 00:47:18,262] [INFO] 存活突变体: KDFGRCNLNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep013_1_20.npz
+[2026-08-20 00:47:19,218] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.431e) by adding 2 Na+ ion(s).
+[2026-08-20 00:49:20,802] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNLNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 00:49:21,886] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.431e) by adding 2 Na+ ion(s).
+[2026-08-20 00:51:22,795] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNLNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 00:51:23,742] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.431e) by adding 2 Na+ ion(s).
+[2026-08-20 00:53:23,732] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNLNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 00:53:24,555] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 00:53:24,649] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 00:53:24,987] [INFO] 伪标签回流: 247 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 1976 条）
+
RL post-train:  32%|███▎      | 13/40 [4:41:08<9:14:58, 1233.27s/ep, alpha=0.997, buffer=540, crash=Y, wt=KDFGRCNN]
RL post-train:  35%|███▌      | 14/40 [4:41:08<8:42:38, 1206.08s/ep, alpha=0.997, buffer=540, crash=Y, wt=KDFGRCNN]Removed 2 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.861e).
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.569e).
+Removed 2 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.300e).
+Removed 2 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.375e).
+[2026-08-20 01:02:01,212] [WARNING] [ep 14] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 318.3421124815941, 0.0)
+Removed 2 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.375e).
+[2026-08-20 01:03:27,102] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 01:03:28,056] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:E>H
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.375e) by adding 1 Cl- ion(s).
+[2026-08-20 01:06:03,992] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYRGYSLGNWHCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep014_0_20.npz
+[2026-08-20 01:06:04,850] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.625e) by adding 2 Na+ ion(s).
+[2026-08-20 01:07:58,240] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep014_1_20.npz
+[2026-08-20 01:07:59,107] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>N
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.119e) by adding 1 Na+ ion(s).
+[2026-08-20 01:09:57,736] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECANKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep014_2_20.npz
+[2026-08-20 01:09:58,288] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 01:09:58,359] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 01:09:58,622] [INFO] 伪标签回流: 250 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2000 条）
+
RL post-train:  35%|███▌      | 14/40 [4:57:42<8:42:38, 1206.08s/ep, alpha=0.997, buffer=580, crash=Y, wt=KDFGRCNN]
RL post-train:  38%|███▊      | 15/40 [4:57:42<7:55:50, 1142.04s/ep, alpha=0.997, buffer=580, crash=Y, wt=KDFGRCNN]Removed 2 H(s) to resolve clashes.
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.375e).
+Removed 2 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.300e).
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.375e).
+[2026-08-20 01:17:32,645] [WARNING] [ep 15] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 328.41871374845505, 0.0)
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.375e).
+[2026-08-20 01:18:57,790] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 01:18:58,872] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:H>E
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 01:21:05,670] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep015_0_20.npz
+[2026-08-20 01:21:06,671] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>N
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.119e) by adding 1 Na+ ion(s).
+[2026-08-20 01:23:37,639] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYRGYSLGNWHCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECANKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.80, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep015_1_20.npz
+[2026-08-20 01:23:38,641] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.625e) by adding 2 Na+ ion(s).
+[2026-08-20 01:25:38,160] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWHCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep015_2_20.npz
+[2026-08-20 01:25:39,153] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.625e) by adding 2 Na+ ion(s).
+[2026-08-20 01:27:38,411] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSLGNWHCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 01:27:39,383] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 29:H>E
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 01:29:53,751] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 01:29:54,691] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>N
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.119e) by adding 1 Na+ ion(s).
+[2026-08-20 01:32:43,368] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYRGYSLGNWHCAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECANKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 01:32:44,191] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 01:32:44,290] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 01:32:44,649] [INFO] 伪标签回流: 253 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2024 条）
+
RL post-train:  38%|███▊      | 15/40 [5:20:28<7:55:50, 1142.04s/ep, alpha=0.996, buffer=620, crash=Y, wt=KDFGRCNN]
RL post-train:  40%|████      | 16/40 [5:20:28<8:03:47, 1209.46s/ep, alpha=0.996, buffer=620, crash=Y, wt=KDFGRCNN]Removed 2 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.861e).
+Removed 2 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+2.375e).
+Removed 2 H(s) to resolve clashes.
+Added 14 Cl- ion(s) to neutralize net charge (+14.300e).
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.569e).
+[2026-08-20 01:41:09,297] [WARNING] [ep 16] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (5.09327495098114, 301.2302224636078, 0.0)
+Removed 2 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.569e).
+[2026-08-20 01:42:30,591] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 01:42:31,623] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.431e) by adding 2 Na+ ion(s).
+[2026-08-20 01:44:33,081] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep016_0_20.npz
+[2026-08-20 01:44:34,046] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.431e) by adding 2 Na+ ion(s).
+[2026-08-20 01:46:34,595] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 01:46:35,592] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>N
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.925e) by adding 2 Na+ ion(s).
+[2026-08-20 01:49:04,810] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECANKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep016_1_20.npz
+[2026-08-20 01:49:05,844] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>F
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.622e) by adding 2 Na+ ion(s).
+[2026-08-20 01:51:21,849] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep016_2_20.npz
+[2026-08-20 01:51:22,848] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>F
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.622e) by adding 2 Na+ ion(s).
+[2026-08-20 01:53:37,623] [WARNING] 本集重复存活，跳过重复写盘: KDFGFCNNNAAMKRHGLDNYRGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 01:53:38,591] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:R>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.431e) by adding 2 Na+ ion(s).
+[2026-08-20 01:55:39,799] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 01:55:40,720] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 01:55:40,828] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 01:55:44,924] [INFO] 伪标签回流: 256 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2048 条）
+
RL post-train:  40%|████      | 16/40 [5:43:28<8:03:47, 1209.46s/ep, alpha=0.996, buffer=660, crash=Y, wt=KDFGRCNN]
RL post-train:  42%|████▎     | 17/40 [5:43:28<8:03:19, 1260.84s/ep, alpha=0.996, buffer=660, crash=Y, wt=KDFGRCNN]Removed 2 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.861e).
+Removed 2 H(s) to resolve clashes.
+Removed 2 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.300e).
+Removed 2 H(s) to resolve clashes.
+[2026-08-20 02:04:17,005] [WARNING] [ep 17] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 289.8490934371948, 0.0)
+Removed 2 H(s) to resolve clashes.
+[2026-08-20 02:05:34,914] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 02:05:35,805] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:D>N
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.375e) by adding 1 Cl- ion(s).
+[2026-08-20 02:07:28,974] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep017_0_20.npz
+[2026-08-20 02:07:29,664] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>N
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.119e) by adding 1 Na+ ion(s).
+[2026-08-20 02:09:26,364] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECANKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.80, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep017_1_20.npz
+[2026-08-20 02:09:27,060] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 02:11:13,322] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep017_2_20.npz
+[2026-08-20 02:11:14,008] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 56:L>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.579e) by adding 1 Na+ ion(s).
+[2026-08-20 02:13:13,589] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGIDQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.79, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep017_3_20.npz
+[2026-08-20 02:13:14,570] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>N
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.119e) by adding 1 Na+ ion(s).
+[2026-08-20 02:15:32,377] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECANKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 02:15:33,369] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 56:L>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.579e) by adding 1 Na+ ion(s).
+[2026-08-20 02:17:42,775] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGIDQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 02:17:43,605] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 02:17:43,703] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 02:17:44,063] [INFO] 伪标签回流: 260 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2080 条）
+
RL post-train:  42%|████▎     | 17/40 [6:05:27<8:03:19, 1260.84s/ep, alpha=0.996, buffer=700, crash=Y, wt=KDFGRCNN]
RL post-train:  45%|████▌     | 18/40 [6:05:27<7:48:43, 1278.34s/ep, alpha=0.996, buffer=700, crash=Y, wt=KDFGRCNN]Removed 2 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.861e).
+Removed 2 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.375e).
+Removed 2 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.300e).
+Removed 2 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.375e).
+[2026-08-20 02:26:20,945] [WARNING] [ep 18] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 330.0, 0.0)
+Removed 2 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+1.375e).
+[2026-08-20 02:27:44,347] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 02:27:45,311] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 57:Q>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 02:29:50,736] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep018_0_20.npz
+[2026-08-20 02:29:51,703] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 02:31:53,970] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep018_1_20.npz
+[2026-08-20 02:31:54,987] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:K>N
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.119e) by adding 1 Na+ ion(s).
+[2026-08-20 02:34:09,568] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECANKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep018_2_20.npz
+[2026-08-20 02:34:10,582] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 56:L>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.579e) by adding 1 Na+ ion(s).
+[2026-08-20 02:36:20,440] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGIDQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep018_3_20.npz
+[2026-08-20 02:36:21,340] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 25:L>W
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.786e) by adding 1 Na+ ion(s).
+[2026-08-20 02:38:27,681] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSWGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep018_4_20.npz
+[2026-08-20 02:38:28,567] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 56:L>E
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.579e) by adding 1 Na+ ion(s).
+[2026-08-20 02:40:30,724] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGIEQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.79, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep018_5_20.npz
+[2026-08-20 02:40:31,608] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 02:42:26,377] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 02:42:27,232] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 37:N>E
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 02:44:24,960] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESEFNTQATNSNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.83, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep018_6_20.npz
+[2026-08-20 02:44:25,698] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 02:44:25,794] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 02:44:26,141] [INFO] 伪标签回流: 267 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2136 条）
+
RL post-train:  45%|████▌     | 18/40 [6:32:09<7:48:43, 1278.34s/ep, alpha=0.995, buffer=740, crash=Y, wt=KDFGRCNN]
RL post-train:  48%|████▊     | 19/40 [6:32:09<8:01:27, 1375.58s/ep, alpha=0.995, buffer=740, crash=Y, wt=KDFGRCNN]Removed 2 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.861e).
+Removed 2 H(s) to resolve clashes.
+Removed 2 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.300e).
+Removed 2 H(s) to resolve clashes.
+[2026-08-20 02:52:56,832] [WARNING] [ep 19] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 268.80599078536034, 0.0)
+Removed 2 H(s) to resolve clashes.
+[2026-08-20 02:54:21,696] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 02:54:22,728] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 37:N>E
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 19 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 02:56:24,673] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep019_0_20.npz
+[2026-08-20 02:56:25,643] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 25:L>W
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.786e) by adding 1 Na+ ion(s).
+[2026-08-20 02:58:40,933] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSWGNWECAAKFESNFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.82, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep019_1_20.npz
+[2026-08-20 02:58:41,924] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 03:00:41,404] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.79, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep019_2_20.npz
+[2026-08-20 03:00:42,383] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 37:N>W
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.627e) by adding 1 Na+ ion(s).
+[2026-08-20 03:03:14,118] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSLGNWECAAKFESWFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep019_3_20.npz
+[2026-08-20 03:03:15,116] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>F
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.816e) by adding 1 Na+ ion(s).
+[2026-08-20 03:05:33,153] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYNGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep019_4_20.npz
+[2026-08-20 03:05:34,152] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 03:07:29,802] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESNFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 03:07:30,565] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 03:07:30,669] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 03:07:31,018] [INFO] 伪标签回流: 272 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2176 条）
+
RL post-train:  48%|████▊     | 19/40 [6:55:14<8:01:27, 1375.58s/ep, alpha=0.995, buffer=780, crash=Y, wt=KDFGRCNN]
RL post-train:  50%|█████     | 20/40 [6:55:14<7:39:27, 1378.37s/ep, alpha=0.995, buffer=780, crash=Y, wt=KDFGRCNN]Removed 2 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.861e).
+Removed 2 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.625e).
+Removed 2 H(s) to resolve clashes.
+Added 13 Cl- ion(s) to neutralize net charge (+13.300e).
+Removed 2 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.625e).
+[2026-08-20 03:15:05,258] [WARNING] [ep 20] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 287.4952840209007, 0.0)
+Removed 2 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-0.625e).
+[2026-08-20 03:16:15,964] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 03:16:16,650] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 25:L>W
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.786e) by adding 1 Na+ ion(s).
+[2026-08-20 03:18:11,226] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep020_0_20.npz
+[2026-08-20 03:18:11,905] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 2 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.625e) by adding 1 Na+ ion(s).
+[2026-08-20 03:20:05,016] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSLGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.80, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep020_1_20.npz
+[2026-08-20 03:20:06,021] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>F
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.816e) by adding 1 Na+ ion(s).
+[2026-08-20 03:22:18,359] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYNGYSLGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep020_2_20.npz
+[2026-08-20 03:22:19,214] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 03:22:19,342] [INFO] 新亲本结构已重建: KDFGRCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 03:22:19,713] [INFO] 伪标签回流: 275 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2200 条）
+[2026-08-20 03:22:19,722] [INFO] [ep 20] Head D 置信度 loss: 0.4271
+[2026-08-20 03:22:19,723] [INFO] [ep 20] alpha=0.994 buffer=820 | wt=KDFGRCNNNAAMKRHGLDNY | 25804s
+[2026-08-20 03:22:21,200] [INFO] [ep 20] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  50%|█████     | 20/40 [7:10:04<7:39:27, 1378.37s/ep, alpha=0.994, buffer=820, crash=Y, wt=KDFGRCNN]
RL post-train:  52%|█████▎    | 21/40 [7:10:04<6:30:04, 1231.82s/ep, alpha=0.994, buffer=820, crash=Y, wt=KDFGRCNN]Removed 13 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.022e).
+Removed 13 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.786e).
+Removed 13 H(s) to resolve clashes.
+Added 12 Cl- ion(s) to neutralize net charge (+12.079e).
+Removed 13 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.593e).
+[2026-08-20 03:30:56,603] [WARNING] [ep 21] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.816463232040405, 330.0, 0.0)
+Removed 13 H(s) to resolve clashes.
+Added 2 Na+ ion(s) to neutralize net charge (-1.593e).
+[2026-08-20 03:32:21,683] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 03:32:22,684] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 5:R>F
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.784e) by adding 1 Na+ ion(s).
+[2026-08-20 03:34:36,273] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYNGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep021_0_20.npz
+[2026-08-20 03:34:37,191] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.593e) by adding 1 Na+ ion(s).
+[2026-08-20 03:36:39,000] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYDGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.81, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep021_1_20.npz
+[2026-08-20 03:36:39,915] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 77:N>D
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.593e) by adding 1 Na+ ion(s).
+[2026-08-20 03:38:40,835] [INFO] 存活突变体: KDFGRCNNNAAMKRHGLDNYNGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCDIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.80, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep021_2_20.npz
+[2026-08-20 03:38:41,783] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 13 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.593e) by adding 1 Na+ ion(s).
+[2026-08-20 03:40:43,504] [WARNING] 本集重复存活，跳过重复写盘: KDFGRCNNNAAMKRHGLDNYDGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 03:40:44,331] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 03:40:44,458] [INFO] 新亲本结构已重建: KDFGFCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 03:40:44,841] [INFO] 伪标签回流: 278 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2224 条）
+
RL post-train:  52%|█████▎    | 21/40 [7:28:28<6:30:04, 1231.82s/ep, alpha=0.994, buffer=860, crash=Y, wt=KDFGFCNN]
RL post-train:  55%|█████▌    | 22/40 [7:28:28<5:58:00, 1193.36s/ep, alpha=0.994, buffer=860, crash=Y, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-6.213e).
+Removed 16 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.977e).
+Removed 16 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.888e).
+Removed 16 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.977e).
+[2026-08-20 03:48:50,921] [WARNING] [ep 22] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.88065218925476, 299.6951537132263, 0.0)
+Removed 16 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.977e).
+[2026-08-20 03:50:08,418] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 03:50:09,223] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.977e) by adding 1 Na+ ion(s).
+[2026-08-20 03:52:03,099] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYDGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.77, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep022_0_20.npz
+[2026-08-20 03:52:03,945] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 77:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.977e) by adding 1 Na+ ion(s).
+[2026-08-20 03:53:55,382] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYNGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCDIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.77, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep022_1_20.npz
+[2026-08-20 03:53:56,289] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.977e) by adding 1 Na+ ion(s).
+[2026-08-20 03:55:54,441] [WARNING] 本集重复存活，跳过重复写盘: KDFGFCNNNAAMKRHGLDNYDGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 03:55:55,294] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.977e) by adding 1 Na+ ion(s).
+[2026-08-20 03:57:49,213] [WARNING] 本集重复存活，跳过重复写盘: KDFGFCNNNAAMKRHGLDNYDGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCNIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 03:57:50,079] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 77:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.977e) by adding 1 Na+ ion(s).
+[2026-08-20 03:59:46,482] [WARNING] 本集重复存活，跳过重复写盘: KDFGFCNNNAAMKRHGLDNYNGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCDIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL
+[2026-08-20 03:59:47,318] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.977e) by adding 1 Na+ ion(s).
+[2026-08-20 04:01:17,504] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=223K, U=1.045e8)
+[2026-08-20 04:01:18,325] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.977e) by adding 1 Na+ ion(s).
+[2026-08-20 04:03:00,302] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=244K, U=1.040e8)
+[2026-08-20 04:03:00,302] [WARNING] [restart-gate] 新增爆炸黑名单 1 项 (equilibrate 爆炸, bucket=base): ['21:N>D']
+[2026-08-20 04:03:01,037] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 04:03:01,172] [INFO] 新亲本结构已重建: KDFGFCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 04:03:04,434] [INFO] 伪标签回流: 280 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2240 条）
+
RL post-train:  55%|█████▌    | 22/40 [7:50:47<5:58:00, 1193.36s/ep, alpha=0.994, buffer=900, crash=Y, wt=KDFGFCNN]
RL post-train:  57%|█████▊    | 23/40 [7:50:47<5:50:33, 1237.28s/ep, alpha=0.994, buffer=900, crash=Y, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-7.213e).
+Removed 16 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.784e).
+Removed 16 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.888e).
+Removed 16 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.784e).
+[2026-08-20 04:11:00,418] [WARNING] [ep 23] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (4.297521591186523, 309.06894040107727, 0.0)
+Removed 16 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.784e).
+[2026-08-20 04:12:16,882] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 04:12:17,705] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 77:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.784e) by adding 1 Na+ ion(s).
+[2026-08-20 04:14:13,356] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=278K, U=1.024e8)
+[2026-08-20 04:14:14,201] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 77:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.784e) by adding 1 Na+ ion(s).
+[2026-08-20 04:16:11,998] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYDGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGILDINSRWWCNDGRTPGSRNLCDIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.80, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep023_0_20.npz
+[2026-08-20 04:16:12,853] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 77:N>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 21 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.784e) by adding 1 Na+ ion(s).
+[2026-08-20 04:18:15,773] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 272/400 (T=290K, U=1.091e8)
+[2026-08-20 04:18:15,774] [WARNING] [restart-gate] 新增爆炸黑名单 1 项 (equilibrate 爆炸, bucket=acid): ['77:N>D']
+[2026-08-20 04:18:15,785] [INFO] [restart-gate] 命中黑名单，跳过 build（fitness=-1.0）: 77:N>D
+[2026-08-20 04:18:15,786] [INFO] [restart-gate] 命中黑名单，跳过 build（fitness=-1.0）: 77:N>D
+[2026-08-20 04:18:16,514] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 04:18:16,639] [INFO] 新亲本结构已重建: KDFGFCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 04:18:18,039] [INFO] 伪标签回流: 281 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2248 条）
+
RL post-train:  57%|█████▊    | 23/40 [8:06:01<5:50:33, 1237.28s/ep, alpha=0.994, buffer=940, crash=Y, wt=KDFGFCNN]
RL post-train:  60%|██████    | 24/40 [8:06:01<5:04:01, 1140.12s/ep, alpha=0.994, buffer=940, crash=Y, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 8 Na+ ion(s) to neutralize net charge (-8.213e).
+Removed 16 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.784e).
+Removed 16 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.888e).
+Removed 16 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.888e).
+[2026-08-20 04:26:14,275] [WARNING] [ep 24] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (3.7286489009857178, 279.0212215781212, 0.0)
+Removed 16 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.888e).
+[2026-08-20 04:27:29,917] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 04:27:30,746] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 56:L>D
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 20 clashing water molecule(s) near mutated residues.
+[2026-08-20 04:29:32,119] [INFO] 存活突变体: KDFGFCNNNAAMKRHGLDNYDGYSWGNWECAAKFESEFNTQATNSNTDGSTDYGIDDINSRWWCNDGRTPGSRNLCDIPCSALLSSENNASEECAKKIVSDGCGMNAWVAWRNRCKGTDVQAWIRGCRL (steps=20, Q=0.78, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_8d8f_ep024_0_20.npz
+[2026-08-20 04:29:32,846] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 04:29:32,983] [INFO] 新亲本结构已重建: KDFGFCNNNAAMKRHGLDNY... (n_res=129)
+[2026-08-20 04:29:33,313] [INFO] 伪标签回流: 282 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2256 条）
+
RL post-train:  60%|██████    | 24/40 [8:17:16<5:04:01, 1140.12s/ep, alpha=0.993, buffer=980, crash=Y, wt=KDFGFCNN]
RL post-train:  62%|██████▎   | 25/40 [8:17:16<4:10:09, 1000.65s/ep, alpha=0.993, buffer=980, crash=Y, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 9 Na+ ion(s) to neutralize net charge (-9.167e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+Removed 16 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.934e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+[2026-08-20 04:37:31,197] [WARNING] [ep 25] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.820995211601257, 327.2017676830292, 0.0)
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+[2026-08-20 04:38:47,659] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+
RL post-train:  62%|██████▎   | 25/40 [8:26:31<4:10:09, 1000.65s/ep, alpha=0.993, buffer=1020, crash=Y, wt=KDFGFCNN]
RL post-train:  65%|██████▌   | 26/40 [8:26:31<3:22:14, 866.75s/ep, alpha=0.993, buffer=1020, crash=Y, wt=KDFGFCNN] Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+
RL post-train:  65%|██████▌   | 26/40 [8:29:13<3:22:14, 866.75s/ep, alpha=0.992, buffer=1060, crash=N, wt=KDFGFCNN]
RL post-train:  68%|██████▊   | 27/40 [8:29:13<2:22:01, 655.46s/ep, alpha=0.992, buffer=1060, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+
RL post-train:  68%|██████▊   | 27/40 [8:31:55<2:22:01, 655.46s/ep, alpha=0.992, buffer=1100, crash=N, wt=KDFGFCNN]
RL post-train:  70%|███████   | 28/40 [8:31:55<1:41:28, 507.40s/ep, alpha=0.992, buffer=1100, crash=N, wt=KDFGFCNN]
RL post-train:  70%|███████   | 28/40 [8:32:16<1:41:28, 507.40s/ep, alpha=0.992, buffer=1140, crash=N, wt=KDFGFCNN]
RL post-train:  72%|███████▎  | 29/40 [8:32:16<1:06:16, 361.50s/ep, alpha=0.992, buffer=1140, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+Removed 16 H(s) to resolve clashes.
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+
RL post-train:  72%|███████▎  | 29/40 [8:40:26<1:06:16, 361.50s/ep, alpha=0.991, buffer=1180, crash=N, wt=KDFGFCNN]
RL post-train:  75%|███████▌  | 30/40 [8:40:26<1:06:40, 400.03s/ep, alpha=0.991, buffer=1180, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+[2026-08-20 04:54:03,252] [WARNING] [ep 30] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 297.9229120016098, 0.0)
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+[2026-08-20 04:55:19,570] [INFO] 父引擎就绪（溶剂复用路径，129 aa）
+[2026-08-20 04:55:19,589] [INFO] [ep 30] Head D 置信度 loss: 0.3523
+[2026-08-20 04:55:19,591] [INFO] [ep 30] alpha=0.991 buffer=1200 | wt=KDFGFCNNNAAMKRHGLDNY | 31383s
+[2026-08-20 04:55:20,422] [INFO] [ep 30] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  75%|███████▌  | 30/40 [8:43:03<1:06:40, 400.03s/ep, alpha=0.991, buffer=1200, crash=Y, wt=KDFGFCNN]
RL post-train:  78%|███████▊  | 31/40 [8:43:03<49:04, 327.20s/ep, alpha=0.991, buffer=1200, crash=Y, wt=KDFGFCNN]  Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+
RL post-train:  78%|███████▊  | 31/40 [8:45:44<49:04, 327.20s/ep, alpha=0.990, buffer=1240, crash=N, wt=KDFGFCNN]
RL post-train:  80%|████████  | 32/40 [8:45:44<36:59, 277.39s/ep, alpha=0.990, buffer=1240, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+
RL post-train:  80%|████████  | 32/40 [8:48:27<36:59, 277.39s/ep, alpha=0.990, buffer=1280, crash=N, wt=KDFGFCNN]
RL post-train:  82%|████████▎ | 33/40 [8:48:27<28:20, 242.92s/ep, alpha=0.990, buffer=1280, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+
RL post-train:  82%|████████▎ | 33/40 [8:51:23<28:20, 242.92s/ep, alpha=0.990, buffer=1320, crash=N, wt=KDFGFCNN]
RL post-train:  85%|████████▌ | 34/40 [8:51:23<22:17, 222.87s/ep, alpha=0.990, buffer=1320, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+
RL post-train:  85%|████████▌ | 34/40 [8:54:19<22:17, 222.87s/ep, alpha=0.989, buffer=1360, crash=N, wt=KDFGFCNN]
RL post-train:  88%|████████▊ | 35/40 [8:54:19<17:23, 208.72s/ep, alpha=0.989, buffer=1360, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+
RL post-train:  88%|████████▊ | 35/40 [8:57:14<17:23, 208.72s/ep, alpha=0.989, buffer=1400, crash=N, wt=KDFGFCNN]
RL post-train:  90%|█████████ | 36/40 [8:57:14<13:14, 198.59s/ep, alpha=0.989, buffer=1400, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+
RL post-train:  90%|█████████ | 36/40 [8:58:55<13:14, 198.59s/ep, alpha=0.988, buffer=1440, crash=N, wt=KDFGFCNN]
RL post-train:  92%|█████████▎| 37/40 [8:58:55<08:28, 169.36s/ep, alpha=0.988, buffer=1440, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.738e).
+
RL post-train:  92%|█████████▎| 37/40 [9:04:42<08:28, 169.36s/ep, alpha=0.988, buffer=1480, crash=N, wt=KDFGFCNN]
RL post-train:  95%|█████████▌| 38/40 [9:04:42<07:25, 222.68s/ep, alpha=0.988, buffer=1480, crash=N, wt=KDFGFCNN]Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+Removed 16 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.932e).
+
RL post-train:  95%|█████████▌| 38/40 [9:07:40<07:25, 222.68s/ep, alpha=0.988, buffer=1520, crash=N, wt=KDFGFCNN]
RL post-train:  98%|█████████▊| 39/40 [9:07:40<03:29, 209.15s/ep, alpha=0.988, buffer=1520, crash=N, wt=KDFGFCNN][2026-08-20 05:20:20,707] [INFO] [ep 39] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  98%|█████████▊| 39/40 [9:08:04<03:29, 209.15s/ep, alpha=0.987, buffer=1560, crash=N, wt=KDFGFCNN]
RL post-train: 100%|██████████| 40/40 [9:08:04<00:00, 153.62s/ep, alpha=0.987, buffer=1560, crash=N, wt=KDFGFCNN]
RL post-train: 100%|██████████| 40/40 [9:08:04<00:00, 822.10s/ep, alpha=0.987, buffer=1560, crash=N, wt=KDFGFCNN]
+2026-08-20 05:21:00.864189: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+2026-08-20 05:21:01.153919: I tensorflow/core/platform/cpu_feature_guard.cc:210] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
+To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
+2026-08-20 05:21:49.256039: I external/local_xla/xla/tsl/cuda/cudart_stub.cc:31] Could not find cuda drivers on your machine, GPU will not be used.
+[2026-08-20 05:22:19,287] [WARNING] 1JVT 多链 [('A', 124), ('B', 124)]，取最长链 A （path B 按 res_seq 分组需单链；传 chain_id 可指定）
+[2026-08-20 05:22:19,381] [INFO] 数据管线初始结构: KETAAAKFERQHMDSSTSAASSSNYCNQMM... n_res=124
+[2026-08-20 05:22:19,482] [INFO] [自检] reward归一化: True | reward±10clip: True | clampA+B: True | place_sidechain: True | pred_ca默认: True
+[2026-08-20 05:22:19,482] [INFO] [自检] sac防护: u_hist归一化: True | 输入清洗: True | y/q clip: True | q clip: True | y兜底: True | NaN梯度置零: True
+Added 2 Cl- ion(s) to neutralize net charge (+2.199e).
+[2026-08-20 05:25:01,281] [INFO] 快筛通过: U=-782209.7 kcal/mol，进入双路探索
+2026-08-20 05:25:01.455242: E external/local_xla/xla/stream_executor/cuda/cuda_platform.cc:51] failed call to cuInit: INTERNAL: CUDA error: Failed call to cuInit: UNKNOWN ERROR (303)
+/public/home/redelectricity/miniconda3/envs/spice/lib/python3.12/site-packages/keras/src/saving/saving_lib.py:685: UserWarning: A total of 3 objects could not be loaded. Example error message for object <Dense name=head_b_mutation, built=True>:
+
+Layer 'head_b_mutation' expected 2 variables, but received 0 variables during loading. Expected: ['kernel', 'bias']
+
+List of objects that could not be loaded:
+[<Dense name=head_b_mutation, built=True>, <Dense name=head_c_env_offset, built=True>, <Dense name=head_d_confidence, built=True>]
+  warnings.warn(msg)
+[2026-08-20 05:25:07,658] [INFO] 已加载 Pre-train 权重: ../data/data_efficiency/n10/checkpoints/best_weights.weights.h5
+
RL post-train:   0%|          | 0/40 [00:00<?, ?ep/s]Added 2 Cl- ion(s) to neutralize net charge (+2.199e).
+[2026-08-20 05:27:55,913] [INFO] [anchor] m5 基线: 0.020
+Added 3 Na+ ion(s) to neutralize net charge (-3.256e).
+Added 2 Cl- ion(s) to neutralize net charge (+2.199e).
+[2026-08-20 05:31:51,275] [WARNING] [ep 0] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 273.17440688610077, 0.0)
+Added 2 Cl- ion(s) to neutralize net charge (+2.199e).
+[2026-08-20 05:33:14,098] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 05:33:15,025] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 20:A>V
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:35:26,910] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep000_0_20.npz
+[2026-08-20 05:35:27,874] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:N>L
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:37:21,211] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep000_1_20.npz
+[2026-08-20 05:37:22,127] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 86:E>L
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.172e) by adding 1 Cl- ion(s).
+[2026-08-20 05:39:21,382] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRLTGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep000_2_20.npz
+[2026-08-20 05:39:22,350] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 82:T>W;83:D>W
+Removed 14 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.059e) by adding 1 Na+ ion(s).
+[2026-08-20 05:41:31,714] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSIWWCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep000_3_20.npz
+[2026-08-20 05:41:32,715] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:N>H
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:43:27,093] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGHPYVPVHFDASV (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep000_4_20.npz
+[2026-08-20 05:43:28,064] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 30:M>W
+Removed 5 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:45:38,776] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAASSSNYCNQMWKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep000_5_20.npz
+[2026-08-20 05:45:39,785] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:47:43,957] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAIKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep000_6_20.npz
+[2026-08-20 05:47:44,850] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 05:47:44,858] [INFO] 新亲本结构已重建: KETAAAKFERQHMDSSTSAV... (n_res=124)
+[2026-08-20 05:47:46,759] [INFO] 伪标签回流: 289 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2312 条）
+[2026-08-20 05:47:46,763] [INFO] [ep 0] alpha=1.000 buffer=20 | wt=KETAAAKFERQHMDSSTSAV | 1359s
+[2026-08-20 05:47:51,218] [INFO] [ep 0] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:   0%|          | 0/40 [22:43<?, ?ep/s, alpha=1.000, buffer=20, crash=Y, wt=KETAAAKF]
RL post-train:   2%|▎         | 1/40 [22:43<14:46:02, 1363.14s/ep, alpha=1.000, buffer=20, crash=Y, wt=KETAAAKF]Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.904e).
+Removed 4 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.551e).
+[2026-08-20 05:52:03,944] [WARNING] [ep 1] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.394058346748352, 273.81004190444946, 0.0)
+Removed 4 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.551e).
+[2026-08-20 05:53:30,350] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 05:53:31,305] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 113:N>L
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:55:25,697] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep001_0_20.npz
+[2026-08-20 05:55:26,687] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:57:25,888] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAIKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep001_1_20.npz
+[2026-08-20 05:57:26,749] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 21:S>V
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[2026-08-20 05:59:27,584] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVVSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep001_2_20.npz
+[2026-08-20 05:59:28,440] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 122:A>L
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.695e) by adding 1 Na+ ion(s).
+[2026-08-20 06:01:31,498] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDLSV (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep001_3_20.npz
+[2026-08-20 06:01:32,351] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:03:29,955] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAIKHIIVACEGNPYVPVHFDASV
+[2026-08-20 06:03:30,825] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:Q>L
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.044e) by adding 1 Na+ ion(s).
+[2026-08-20 06:06:07,681] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep001_4_20.npz
+[2026-08-20 06:06:08,411] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 06:06:08,424] [INFO] 新亲本结构已重建: KETAAAKFERQHMDSSTSAV... (n_res=124)
+[2026-08-20 06:06:08,784] [INFO] 伪标签回流: 294 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2352 条）
+
RL post-train:   2%|▎         | 1/40 [41:00<14:46:02, 1363.14s/ep, alpha=1.000, buffer=40, crash=Y, wt=KETAAAKF]
RL post-train:   5%|▌         | 2/40 [41:00<12:44:23, 1206.93s/ep, alpha=1.000, buffer=40, crash=Y, wt=KETAAAKF]Removed 4 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.913e).
+Removed 4 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.542e).
+[2026-08-20 06:10:06,687] [WARNING] [ep 2] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.027936518192291, 271.2679364681244, 0.0)
+Removed 4 H(s) to resolve clashes.
+Added 2 Cl- ion(s) to neutralize net charge (+1.542e).
+[2026-08-20 06:11:21,767] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 06:11:22,630] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 11:Q>L
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.054e) by adding 1 Na+ ion(s).
+[2026-08-20 06:14:08,895] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep002_0_20.npz
+[2026-08-20 06:14:09,735] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 86:E>L
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.515e) by adding 1 Cl- ion(s).
+[2026-08-20 06:15:57,196] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRLTGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep002_1_20.npz
+[2026-08-20 06:15:58,045] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 122:A>L
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.705e) by adding 1 Na+ ion(s).
+[2026-08-20 06:17:54,843] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDLSV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep002_2_20.npz
+[2026-08-20 06:17:55,713] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:19:51,702] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAIKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.87, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep002_3_20.npz
+[2026-08-20 06:19:52,549] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 23:S>I
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:21:42,740] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSINYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.88, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep002_4_20.npz
+[2026-08-20 06:21:43,599] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:D>K
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.542e) by adding 2 Cl- ion(s).
+[2026-08-20 06:23:50,607] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep002_5_20.npz
+[2026-08-20 06:23:51,414] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:R>K
+Removed 4 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:25:43,771] [INFO] 存活突变体: KETAAAKFERQHMDSSTSAVSSSNYCNQMMKSRNLTKDKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep002_6_20.npz
+[2026-08-20 06:25:44,476] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 06:25:44,494] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSSTSAV... (n_res=124)
+[2026-08-20 06:25:44,867] [INFO] 伪标签回流: 301 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2408 条）
+
RL post-train:   5%|▌         | 2/40 [1:00:36<12:44:23, 1206.93s/ep, alpha=1.000, buffer=60, crash=Y, wt=KETAAAKF]
RL post-train:   8%|▊         | 3/40 [1:00:36<12:15:35, 1192.85s/ep, alpha=1.000, buffer=60, crash=Y, wt=KETAAAKF]Removed 8 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.509e).
+Removed 8 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.946e).
+[2026-08-20 06:29:44,656] [WARNING] [ep 3] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.706906855106354, 273.9858247637749, 0.0)
+Removed 8 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.946e).
+[2026-08-20 06:31:01,434] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 06:31:02,250] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 23:S>I
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:32:52,340] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep003_0_20.npz
+[2026-08-20 06:32:53,180] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:34:49,862] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAIKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.86, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep003_1_20.npz
+[2026-08-20 06:34:50,697] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:D>K;39:R>K
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:36:54,533] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSSNYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep003_2_20.npz
+[2026-08-20 06:36:55,391] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:38:54,045] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERLHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAIKHIIVACEGLPYVPVHFDASV
+[2026-08-20 06:38:54,917] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 28:Q>K
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.946e) by adding 1 Cl- ion(s).
+[2026-08-20 06:41:01,482] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSSNYCNKMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep003_3_20.npz
+[2026-08-20 06:41:02,516] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 114:P>L;122:A>L
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:43:08,985] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFDLSV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep003_4_20.npz
+[2026-08-20 06:43:09,966] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 37:K>L;38:D>K;122:A>L
+Removed 15 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:45:21,050] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSSNYCNQMMKSRNLTLKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDLSV (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep003_5_20.npz
+[2026-08-20 06:45:21,909] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 06:45:21,933] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSSTSAV... (n_res=124)
+[2026-08-20 06:45:22,330] [INFO] 伪标签回流: 307 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2456 条）
+
RL post-train:   8%|▊         | 3/40 [1:20:14<12:15:35, 1192.85s/ep, alpha=1.000, buffer=80, crash=Y, wt=KETAAAKF]
RL post-train:  10%|█         | 4/40 [1:20:14<11:52:03, 1186.77s/ep, alpha=1.000, buffer=80, crash=Y, wt=KETAAAKF]Removed 8 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.509e).
+Removed 8 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.946e).
+[2026-08-20 06:49:35,070] [WARNING] [ep 4] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.214591383934021, 272.6323856115341, 0.0)
+Removed 8 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.946e).
+[2026-08-20 06:50:59,542] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 06:51:00,507] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:D>K
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.946e) by adding 2 Cl- ion(s).
+[2026-08-20 06:53:19,828] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.85, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep004_0_20.npz
+[2026-08-20 06:53:20,784] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:D>K
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.946e) by adding 2 Cl- ion(s).
+[2026-08-20 06:55:36,389] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV
+[2026-08-20 06:55:37,365] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 114:P>L;123:S>L
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:57:50,524] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFDALV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep004_1_20.npz
+[2026-08-20 06:57:51,607] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-20 06:59:58,179] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAIKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.84, conservative) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep004_2_20.npz
+[2026-08-20 06:59:59,116] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 122:A>L
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:01:58,944] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDLSV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep004_3_20.npz
+[2026-08-20 07:01:59,811] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:D>K;39:R>K
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:04:04,886] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep004_4_20.npz
+[2026-08-20 07:04:05,758] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:D>K
+Removed 8 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.946e) by adding 2 Cl- ion(s).
+[2026-08-20 07:06:17,592] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDASV
+[2026-08-20 07:06:18,333] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 07:06:18,362] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSSTSAV... (n_res=124)
+[2026-08-20 07:06:18,732] [INFO] 伪标签回流: 312 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2496 条）
+
RL post-train:  10%|█         | 4/40 [1:41:10<11:52:03, 1186.77s/ep, alpha=1.000, buffer=100, crash=Y, wt=KETAAAKF]
RL post-train:  12%|█▎        | 5/40 [1:41:10<11:46:55, 1211.88s/ep, alpha=1.000, buffer=100, crash=Y, wt=KETAAAKF]Removed 8 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.849e).
+Removed 8 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.946e).
+[2026-08-20 07:10:12,330] [WARNING] [ep 5] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 272.97221767902374, 0.0)
+Removed 8 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.946e).
+[2026-08-20 07:11:28,975] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 07:11:29,774] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:R>K
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.288e) by adding 2 Na+ ion(s).
+[2026-08-20 07:12:43,774] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 120/400 (T=169K, U=1.156e8)
+[2026-08-20 07:12:44,618] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 114:P>L;122:A>L;123:S>L
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:14:52,833] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFDLLV (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep005_0_20.npz
+[2026-08-20 07:14:53,668] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:R>K
+Removed 16 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.288e) by adding 2 Na+ ion(s).
+[2026-08-20 07:16:21,445] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=187K, U=1.046e8)
+[2026-08-20 07:16:21,446] [WARNING] [restart-gate] 新增爆炸黑名单 1 项 (equilibrate 爆炸, bucket=base): ['39:R>K']
+[2026-08-20 07:16:22,284] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 121:D>L
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.560e) by adding 1 Cl- ion(s).
+[2026-08-20 07:18:19,632] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFLASV (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep005_1_20.npz
+[2026-08-20 07:18:20,491] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 122:A>L;123:S>L
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:20:26,230] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLPYVPVHFDLLV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep005_2_20.npz
+[2026-08-20 07:20:26,974] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 07:20:27,019] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSSTSAV... (n_res=124)
+[2026-08-20 07:20:27,397] [INFO] 伪标签回流: 315 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2520 条）
+
RL post-train:  12%|█▎        | 5/40 [1:55:19<11:46:55, 1211.88s/ep, alpha=1.000, buffer=120, crash=Y, wt=KETAAAKF]
RL post-train:  15%|█▌        | 6/40 [1:55:19<10:16:45, 1088.39s/ep, alpha=1.000, buffer=120, crash=Y, wt=KETAAAKF]Removed 12 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.115e).
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.680e).
+[2026-08-20 07:24:23,806] [WARNING] [ep 6] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.064471155405045, 275.9503102302551, 0.0)
+Removed 12 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+2.680e).
+[2026-08-20 07:25:38,754] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 07:25:39,623] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 121:D>L
+Removed 18 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:27:49,521] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep006_0_20.npz
+[2026-08-20 07:27:50,316] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 124:V>L
+Removed 12 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:29:43,473] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFDLLL (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep006_1_20.npz
+[2026-08-20 07:29:44,203] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 07:29:44,248] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSSTSAV... (n_res=124)
+[2026-08-20 07:29:44,651] [INFO] 伪标签回流: 317 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2536 条）
+
RL post-train:  15%|█▌        | 6/40 [2:04:36<10:16:45, 1088.39s/ep, alpha=1.000, buffer=140, crash=Y, wt=KETAAAKF]
RL post-train:  18%|█▊        | 7/40 [2:04:36<8:23:06, 914.75s/ep, alpha=1.000, buffer=140, crash=Y, wt=KETAAAKF]  Removed 18 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.701e).
+Removed 18 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.094e).
+[2026-08-20 07:33:42,294] [WARNING] [ep 7] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.121139883995056, 276.0261552333832, 0.0)
+Removed 18 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.094e).
+[2026-08-20 07:34:58,103] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 07:34:58,104] [INFO] [restart-gate] 命中黑名单，跳过 build（fitness=-1.0）: 39:R>K
+
RL post-train:  18%|█▊        | 7/40 [2:09:50<8:23:06, 914.75s/ep, alpha=1.000, buffer=160, crash=Y, wt=KETAAAKF]
RL post-train:  20%|██        | 8/40 [2:09:50<6:25:46, 723.33s/ep, alpha=1.000, buffer=160, crash=Y, wt=KETAAAKF]Removed 18 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.094e).
+Removed 18 H(s) to resolve clashes.
+Added 11 Cl- ion(s) to neutralize net charge (+10.794e).
+Removed 18 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.094e).
+[2026-08-20 07:40:14,813] [WARNING] [ep 8] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 261.7221566438675, 0.0)
+Removed 18 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.094e).
+[2026-08-20 07:41:31,739] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 07:41:32,577] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 124:V>L
+Removed 18 H(s) to resolve clashes.
+[solvent_reuse] Pruned 7 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:43:34,992] [INFO] 存活突变体: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep008_0_20.npz
+[2026-08-20 07:43:35,860] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 124:V>L
+Removed 18 H(s) to resolve clashes.
+[solvent_reuse] Pruned 7 clashing water molecule(s) near mutated residues.
+[2026-08-20 07:45:37,623] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERLHMDSSTSAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLL
+[2026-08-20 07:45:38,612] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 16:S>E;17:T>E;85:R>E
+Removed 19 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-4.017e) by adding 4 Na+ ion(s).
+[2026-08-20 07:47:53,073] [INFO] 存活突变体: KETAAAKFERLHMDSEESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLV (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep008_1_20.npz
+[2026-08-20 07:47:53,924] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 07:47:54,006] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSSTSAV... (n_res=124)
+[2026-08-20 07:47:54,419] [INFO] 伪标签回流: 319 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2552 条）
+
RL post-train:  20%|██        | 8/40 [2:22:46<6:25:46, 723.33s/ep, alpha=1.000, buffer=200, crash=Y, wt=KETAAAKF]
RL post-train:  22%|██▎       | 9/40 [2:22:46<6:22:16, 739.89s/ep, alpha=1.000, buffer=200, crash=Y, wt=KETAAAKF]Removed 18 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-2.761e).
+Removed 18 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.034e).
+[2026-08-20 07:52:14,452] [WARNING] [ep 9] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 271.7891914844513, 0.0)
+Removed 18 H(s) to resolve clashes.
+Added 3 Cl- ion(s) to neutralize net charge (+3.034e).
+[2026-08-20 07:53:38,188] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 07:53:39,152] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 17:T>E
+Removed 19 H(s) to resolve clashes.
+[solvent_reuse] Pruned 8 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.109e) by adding 1 Na+ ion(s).
+[2026-08-20 07:55:54,113] [INFO] 存活突变体: KETAAAKFERLHMDSSESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep009_0_20.npz
+[2026-08-20 07:55:54,939] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 07:55:55,004] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSSESAV... (n_res=124)
+[2026-08-20 07:55:55,424] [INFO] 伪标签回流: 320 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2560 条）
+
RL post-train:  22%|██▎       | 9/40 [2:30:47<6:22:16, 739.89s/ep, alpha=1.000, buffer=220, crash=Y, wt=KETAAAKF]
RL post-train:  25%|██▌       | 10/40 [2:30:47<5:29:59, 659.97s/ep, alpha=1.000, buffer=220, crash=Y, wt=KETAAAKF]Removed 19 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.905e).
+Removed 20 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+10.127e).
+[2026-08-20 08:00:07,482] [WARNING] [ep 10] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 273.102142393589, 0.0)
+Removed 20 H(s) to resolve clashes.
+Added 10 Cl- ion(s) to neutralize net charge (+10.127e).
+[2026-08-20 08:01:30,548] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 08:01:31,456] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 16:S>E
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 08:03:38,709] [INFO] 存活突变体: KETAAAKFERLHMDSEESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep010_0_20.npz
+[2026-08-20 08:03:39,707] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:S>L
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-20 08:05:48,977] [INFO] 存活突变体: KETAAAKFERLHMDSSESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGLSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep010_1_20.npz
+[2026-08-20 08:05:50,011] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:T>L
+Removed 24 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 08:07:53,923] [INFO] 存活突变体: KETAAAKFERLHMDSSESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRELGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep010_2_20.npz
+[2026-08-20 08:07:54,669] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 08:07:54,737] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEESAV... (n_res=124)
+[2026-08-20 08:07:55,143] [INFO] 伪标签回流: 323 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2584 条）
+[2026-08-20 08:07:55,680] [INFO] [ep 10] Head D 置信度 loss: 0.3468
+[2026-08-20 08:07:55,681] [INFO] [ep 10] alpha=1.000 buffer=240 | wt=KETAAAKFERLHMDSEESAV | 9768s
+[2026-08-20 08:07:56,672] [INFO] [ep 10] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  25%|██▌       | 10/40 [2:42:48<5:29:59, 659.97s/ep, alpha=1.000, buffer=240, crash=Y, wt=KETAAAKF]
RL post-train:  28%|██▊       | 11/40 [2:42:48<5:28:02, 678.72s/ep, alpha=1.000, buffer=240, crash=Y, wt=KETAAAKF]Removed 19 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.904e).
+Removed 19 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.891e).
+[2026-08-20 08:11:57,996] [WARNING] [ep 11] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 273.52600932121277, 0.0)
+Removed 19 H(s) to resolve clashes.
+Added 1 Cl- ion(s) to neutralize net charge (+0.891e).
+[2026-08-20 08:13:21,792] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 08:13:21,792] [INFO] [restart-gate] 命中黑名单，跳过 build（fitness=-1.0）: 1:K>W;39:R>K
+[2026-08-20 08:13:22,642] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 85:R>E
+Removed 19 H(s) to resolve clashes.
+[solvent_reuse] Pruned 8 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.077e) by adding 2 Na+ ion(s).
+[2026-08-20 08:15:30,663] [INFO] 存活突变体: KETAAAKFERLHMDSEESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGSSKYPNCAYKTTQANKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep011_0_20.npz
+[2026-08-20 08:15:30,664] [INFO] [restart-gate] 命中黑名单，跳过 build（fitness=-1.0）: 39:R>K
+[2026-08-20 08:15:31,391] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 08:15:31,465] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEESAV... (n_res=124)
+[2026-08-20 08:15:31,832] [INFO] 伪标签回流: 324 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2592 条）
+
RL post-train:  28%|██▊       | 11/40 [2:50:23<5:28:02, 678.72s/ep, alpha=1.000, buffer=260, crash=Y, wt=KETAAAKF]
RL post-train:  30%|███       | 12/40 [2:50:23<4:44:59, 610.71s/ep, alpha=1.000, buffer=260, crash=Y, wt=KETAAAKF]Removed 20 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-7.212e).
+Removed 19 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.077e).
+[2026-08-20 08:19:51,741] [WARNING] [ep 12] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 275.76223570108414, 0.0)
+Removed 19 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.077e).
+[2026-08-20 08:21:06,120] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 08:21:06,941] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 103:N>I
+Removed 19 H(s) to resolve clashes.
+[solvent_reuse] Pruned 17 clashing water molecule(s) near mutated residues.
+[2026-08-20 08:22:59,540] [INFO] 存活突变体: KETAAAKFERLHMDSEESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGSSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep012_0_20.npz
+[2026-08-20 08:23:00,395] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 08:23:00,477] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEESAV... (n_res=124)
+[2026-08-20 08:23:00,892] [INFO] 伪标签回流: 325 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2600 条）
+
RL post-train:  30%|███       | 12/40 [2:57:52<4:44:59, 610.71s/ep, alpha=0.999, buffer=280, crash=Y, wt=KETAAAKF]
RL post-train:  32%|███▎      | 13/40 [2:57:52<4:12:47, 561.74s/ep, alpha=0.999, buffer=280, crash=Y, wt=KETAAAKF]Removed 20 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-7.212e).
+Removed 20 H(s) to resolve clashes.
+Added 9 Cl- ion(s) to neutralize net charge (+9.159e).
+[2026-08-20 08:27:13,290] [WARNING] [ep 13] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.644067108631134, 273.55966997146606, 0.0)
+Removed 20 H(s) to resolve clashes.
+Added 9 Cl- ion(s) to neutralize net charge (+9.159e).
+[2026-08-20 08:28:36,173] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 08:28:37,131] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 89:S>L
+Removed 20 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-20 08:30:39,315] [INFO] 存活突变体: KETAAAKFERLHMDSEESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep013_0_20.npz
+[2026-08-20 08:30:40,234] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 85:E>L
+Removed 22 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-20 08:32:49,929] [INFO] 存活突变体: KETAAAKFERLHMDSEESAVSSINYCNQMMKSRNLTKKRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCLETGSSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep013_1_20.npz
+[2026-08-20 08:32:50,731] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 08:32:50,817] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEESAV... (n_res=124)
+[2026-08-20 08:32:51,209] [INFO] 伪标签回流: 327 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2616 条）
+
RL post-train:  32%|███▎      | 13/40 [3:07:43<4:12:47, 561.74s/ep, alpha=0.999, buffer=300, crash=Y, wt=KETAAAKF]
RL post-train:  35%|███▌      | 14/40 [3:07:43<4:07:09, 570.37s/ep, alpha=0.999, buffer=300, crash=Y, wt=KETAAAKF]Removed 20 H(s) to resolve clashes.
+Added 7 Na+ ion(s) to neutralize net charge (-7.221e).
+Removed 19 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.086e).
+[2026-08-20 08:37:02,492] [WARNING] [ep 14] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.511257857084274, 269.39732521772385, 0.0)
+Removed 19 H(s) to resolve clashes.
+Added 1 Na+ ion(s) to neutralize net charge (-1.086e).
+[2026-08-20 08:38:24,767] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 08:38:25,719] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 39:R>K
+Removed 27 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-2.321e) by adding 2 Na+ ion(s).
+[2026-08-20 08:40:31,614] [INFO] 存活突变体: KETAAAKFERLHMDSEESAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep014_0_20.npz
+[2026-08-20 08:40:32,470] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 08:40:32,564] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEESAV... (n_res=124)
+[2026-08-20 08:40:32,975] [INFO] 伪标签回流: 328 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2624 条）
+
RL post-train:  35%|███▌      | 14/40 [3:15:24<4:07:09, 570.37s/ep, alpha=0.999, buffer=320, crash=Y, wt=KETAAAKF]
RL post-train:  38%|███▊      | 15/40 [3:15:24<3:44:00, 537.64s/ep, alpha=0.999, buffer=320, crash=Y, wt=KETAAAKF]Removed 26 H(s) to resolve clashes.
+Added 9 Na+ ion(s) to neutralize net charge (-9.116e).
+Removed 27 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.321e).
+[2026-08-20 08:44:42,565] [WARNING] [ep 15] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.497476518154144, 270.134859085083, 0.0)
+Removed 27 H(s) to resolve clashes.
+Added 3 Na+ ion(s) to neutralize net charge (-3.321e).
+[2026-08-20 08:45:57,792] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 08:45:58,652] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:T>L
+Removed 35 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.026e) by adding 1 Na+ ion(s).
+[2026-08-20 08:48:36,055] [ERROR] 突变评估失败: mutant equilibrate failed: system crashed during equilibration at step 397/400 (T=270K, U=1.238e8)
+[2026-08-20 08:48:36,726] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 18:S>E
+Removed 27 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.321e) by adding 1 Na+ ion(s).
+[2026-08-20 08:50:23,873] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep015_0_20.npz
+[2026-08-20 08:50:24,406] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 08:50:24,484] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 08:50:24,836] [INFO] 伪标签回流: 329 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2632 条）
+
RL post-train:  38%|███▊      | 15/40 [3:25:16<3:44:00, 537.64s/ep, alpha=0.998, buffer=340, crash=Y, wt=KETAAAKF]
RL post-train:  40%|████      | 16/40 [3:25:16<3:41:34, 553.96s/ep, alpha=0.998, buffer=340, crash=Y, wt=KETAAAKF]Removed 26 H(s) to resolve clashes.
+Added 10 Na+ ion(s) to neutralize net charge (-10.116e).
+Removed 27 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.321e).
+[2026-08-20 08:54:15,284] [WARNING] [ep 16] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.092531383037567, 268.83167839050293, 0.0)
+Removed 27 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.321e).
+[2026-08-20 08:55:38,322] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 08:55:39,274] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:K>E
+Removed 21 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.507e) by adding 1 Na+ ion(s).
+[2026-08-20 08:57:38,381] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKEKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.88, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep016_0_20.npz
+[2026-08-20 08:57:39,317] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 90:S>L
+Removed 31 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.020e) by adding 1 Na+ ion(s).
+[2026-08-20 08:59:45,038] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLLKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep016_1_20.npz
+[2026-08-20 08:59:45,815] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 08:59:45,916] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 08:59:46,391] [INFO] 伪标签回流: 331 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2648 条）
+
RL post-train:  40%|████      | 16/40 [3:34:38<3:41:34, 553.96s/ep, alpha=0.998, buffer=360, crash=Y, wt=KETAAAKF]
RL post-train:  42%|████▎     | 17/40 [3:34:38<3:33:13, 556.24s/ep, alpha=0.998, buffer=360, crash=Y, wt=KETAAAKF]Removed 21 H(s) to resolve clashes.
+Added 10 Na+ ion(s) to neutralize net charge (-10.302e).
+Removed 21 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.507e).
+[2026-08-20 09:03:55,467] [WARNING] [ep 17] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (7.212314486503601, 277.44270408153534, 0.0)
+Removed 21 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.507e).
+[2026-08-20 09:05:16,954] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 09:05:17,863] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:E>K
+Removed 27 H(s) to resolve clashes.
+[solvent_reuse] Pruned 8 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.679e) by adding 1 Cl- ion(s).
+[2026-08-20 09:07:27,433] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.86, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep017_0_20.npz
+[2026-08-20 09:07:28,361] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 90:S>L
+Removed 25 H(s) to resolve clashes.
+[solvent_reuse] Pruned 9 clashing water molecule(s) near mutated residues.
+[2026-08-20 09:09:38,906] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKEKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLLKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep017_1_20.npz
+[2026-08-20 09:09:39,822] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:E>K
+Removed 27 H(s) to resolve clashes.
+[solvent_reuse] Pruned 8 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.679e) by adding 1 Cl- ion(s).
+[2026-08-20 09:11:50,571] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL
+[2026-08-20 09:11:51,566] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:E>K
+Removed 27 H(s) to resolve clashes.
+[solvent_reuse] Pruned 8 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.679e) by adding 1 Cl- ion(s).
+[2026-08-20 09:14:01,706] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL
+[2026-08-20 09:14:02,716] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 38:E>K
+Removed 27 H(s) to resolve clashes.
+[solvent_reuse] Pruned 8 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+0.679e) by adding 1 Cl- ion(s).
+[2026-08-20 09:16:13,571] [WARNING] 本集重复存活，跳过重复写盘: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLSKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL
+[2026-08-20 09:16:14,308] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 09:16:14,405] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 09:16:14,807] [INFO] 伪标签回流: 333 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2664 条）
+
RL post-train:  42%|████▎     | 17/40 [3:51:06<3:33:13, 556.24s/ep, alpha=0.998, buffer=380, crash=Y, wt=KETAAAKF]
RL post-train:  45%|████▌     | 18/40 [3:51:06<4:11:34, 686.11s/ep, alpha=0.998, buffer=380, crash=Y, wt=KETAAAKF]Removed 26 H(s) to resolve clashes.
+Added 10 Na+ ion(s) to neutralize net charge (-10.116e).
+Removed 27 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.321e).
+[2026-08-20 09:20:10,672] [WARNING] [ep 18] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.070721209049225, 266.0748987197876, 0.0)
+Removed 27 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.321e).
+[2026-08-20 09:21:25,912] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 09:21:26,780] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 90:S>L
+Removed 31 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-1.020e) by adding 1 Na+ ion(s).
+[2026-08-20 09:23:23,697] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEETGLLKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep018_0_20.npz
+[2026-08-20 09:23:24,528] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 09:23:24,640] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 09:23:25,067] [INFO] 伪标签回流: 334 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2672 条）
+
RL post-train:  45%|████▌     | 18/40 [3:58:17<4:11:34, 686.11s/ep, alpha=0.997, buffer=400, crash=Y, wt=KETAAAKF]
RL post-train:  48%|████▊     | 19/40 [3:58:17<3:33:14, 609.26s/ep, alpha=0.997, buffer=400, crash=Y, wt=KETAAAKF]Removed 30 H(s) to resolve clashes.
+Added 11 Na+ ion(s) to neutralize net charge (-10.815e).
+Removed 31 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.020e).
+[2026-08-20 09:27:35,535] [WARNING] [ep 19] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 261.97809660434723, 0.0)
+Removed 31 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-5.020e).
+[2026-08-20 09:28:58,755] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 09:28:59,656] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 87:T>L
+Removed 37 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.590e) by adding 1 Na+ ion(s).
+[2026-08-20 09:31:09,636] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEELGLLKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep019_0_20.npz
+[2026-08-20 09:31:10,450] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 09:31:10,567] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 09:31:10,994] [INFO] 伪标签回流: 335 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2680 条）
+
RL post-train:  48%|████▊     | 19/40 [4:06:02<3:33:14, 609.26s/ep, alpha=0.997, buffer=420, crash=Y, wt=KETAAAKF]
RL post-train:  50%|█████     | 20/40 [4:06:02<3:08:44, 566.23s/ep, alpha=0.997, buffer=420, crash=Y, wt=KETAAAKF]Removed 36 H(s) to resolve clashes.
+Added 11 Na+ ion(s) to neutralize net charge (-11.385e).
+Removed 37 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.590e).
+[2026-08-20 09:35:22,261] [WARNING] [ep 20] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (9.609123587608337, 260.0, 0.0)
+Removed 37 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.590e).
+[2026-08-20 09:36:47,412] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 09:36:47,498] [INFO] [ep 20] Head D 置信度 loss: 0.3142
+[2026-08-20 09:36:47,499] [INFO] [ep 20] alpha=0.997 buffer=440 | wt=KETAAAKFERLHMDSEEEAV | 15100s
+[2026-08-20 09:36:48,509] [INFO] [ep 20] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  50%|█████     | 20/40 [4:11:40<3:08:44, 566.23s/ep, alpha=0.997, buffer=440, crash=Y, wt=KETAAAKF]
RL post-train:  52%|█████▎    | 21/40 [4:11:40<2:37:33, 497.57s/ep, alpha=0.997, buffer=440, crash=Y, wt=KETAAAKF]Removed 37 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.590e).
+[2026-08-20 09:38:13,155] [WARNING] [ep 21] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 260.0, 0.0)
+Removed 37 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.590e).
+[2026-08-20 09:39:33,059] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 09:39:34,028] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 86:E>L
+Removed 37 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.384e) by adding 1 Cl- ion(s).
+[2026-08-20 09:41:37,771] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCELLGLLKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep021_0_20.npz
+[2026-08-20 09:41:38,657] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 09:41:38,783] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 09:41:39,238] [INFO] 伪标签回流: 336 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2688 条）
+
RL post-train:  52%|█████▎    | 21/40 [4:16:31<2:37:33, 497.57s/ep, alpha=0.996, buffer=460, crash=Y, wt=KETAAAKF]
RL post-train:  55%|█████▌    | 22/40 [4:16:31<2:10:38, 435.50s/ep, alpha=0.996, buffer=460, crash=Y, wt=KETAAAKF]Removed 36 H(s) to resolve clashes.
+Added 10 Na+ ion(s) to neutralize net charge (-10.412e).
+Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.616e).
+[2026-08-20 09:45:48,361] [WARNING] [ep 22] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.469513535499573, 260.0, 0.0)
+Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.616e).
+[2026-08-20 09:47:02,162] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 09:47:02,999] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 85:E>L
+Removed 39 H(s) to resolve clashes.
+[solvent_reuse] Pruned 16 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (+1.160e) by adding 1 Cl- ion(s).
+[2026-08-20 09:49:12,069] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCLLLGLLKYPNCAYKTTQAIKHIIVACEGLLYVPVHFLLLL (steps=20, Q=0.87, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep022_0_20.npz
+[2026-08-20 09:49:12,779] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 09:49:12,890] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 09:49:13,297] [INFO] 伪标签回流: 337 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2696 条）
+
RL post-train:  55%|█████▌    | 22/40 [4:24:05<2:10:38, 435.50s/ep, alpha=0.996, buffer=480, crash=Y, wt=KETAAAKF]
RL post-train:  57%|█████▊    | 23/40 [4:24:05<2:04:58, 441.07s/ep, alpha=0.996, buffer=480, crash=Y, wt=KETAAAKF]Removed 37 H(s) to resolve clashes.
+Added 9 Na+ ion(s) to neutralize net charge (-9.295e).
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.840e).
+[2026-08-20 09:53:04,219] [WARNING] [ep 23] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 260.0, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.840e).
+[2026-08-20 09:54:14,298] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  57%|█████▊    | 23/40 [4:29:06<2:04:58, 441.07s/ep, alpha=0.996, buffer=500, crash=Y, wt=KETAAAKF]
RL post-train:  60%|██████    | 24/40 [4:29:06<1:46:24, 399.04s/ep, alpha=0.996, buffer=500, crash=Y, wt=KETAAAKF]Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.840e).
+[2026-08-20 09:55:25,485] [WARNING] [ep 24] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.0, 262.29959440231323, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.840e).
+[2026-08-20 09:56:33,707] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 09:56:34,355] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 107:I>L
+Removed 39 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 09:58:28,820] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCLLLGLLKYPNCAYKTTQAIKHILVACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep024_0_20.npz
+[2026-08-20 09:58:29,789] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 09:58:29,919] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 09:58:30,242] [INFO] 伪标签回流: 338 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2704 条）
+
RL post-train:  60%|██████    | 24/40 [4:33:22<1:46:24, 399.04s/ep, alpha=0.995, buffer=520, crash=Y, wt=KETAAAKF]
RL post-train:  62%|██████▎   | 25/40 [4:33:22<1:29:01, 356.10s/ep, alpha=0.995, buffer=520, crash=Y, wt=KETAAAKF]Removed 37 H(s) to resolve clashes.
+Added 9 Na+ ion(s) to neutralize net charge (-9.467e).
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.012e).
+[2026-08-20 10:02:03,065] [WARNING] [ep 25] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 260.0, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.012e).
+[2026-08-20 10:03:16,355] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 10:03:16,985] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 108:V>L
+Removed 39 H(s) to resolve clashes.
+[solvent_reuse] Pruned 13 clashing water molecule(s) near mutated residues.
+[2026-08-20 10:05:14,608] [INFO] 存活突变体: KETAAAKFERLHMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCLLLGLLKYPNCAYKTTQAIKHILLACEGLLYVPVHFLLLL (steps=20, Q=0.85, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep025_0_20.npz
+[2026-08-20 10:05:15,127] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 10:05:15,226] [INFO] 新亲本结构已重建: KETAAAKFERLHMDSEEEAV... (n_res=124)
+[2026-08-20 10:05:15,552] [INFO] 伪标签回流: 339 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2712 条）
+
RL post-train:  62%|██████▎   | 25/40 [4:40:07<1:29:01, 356.10s/ep, alpha=0.995, buffer=540, crash=Y, wt=KETAAAKF]
RL post-train:  65%|██████▌   | 26/40 [4:40:07<1:26:32, 370.87s/ep, alpha=0.995, buffer=540, crash=Y, wt=KETAAAKF]Removed 37 H(s) to resolve clashes.
+Added 9 Na+ ion(s) to neutralize net charge (-9.477e).
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:08:53,401] [WARNING] [ep 26] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.403517484664917, 272.09403800964355, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:09:59,930] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  65%|██████▌   | 26/40 [4:44:51<1:26:32, 370.87s/ep, alpha=0.995, buffer=560, crash=Y, wt=KETAAAKF]
RL post-train:  68%|██████▊   | 27/40 [4:44:51<1:14:43, 344.92s/ep, alpha=0.995, buffer=560, crash=Y, wt=KETAAAKF]Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:11:16,468] [WARNING] [ep 27] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 260.0, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:12:22,985] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  68%|██████▊   | 27/40 [4:47:14<1:14:43, 344.92s/ep, alpha=0.994, buffer=580, crash=Y, wt=KETAAAKF]
RL post-train:  70%|███████   | 28/40 [4:47:14<56:52, 284.36s/ep, alpha=0.994, buffer=580, crash=Y, wt=KETAAAKF]  Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:13:34,020] [WARNING] [ep 28] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 260.0, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:14:41,288] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  70%|███████   | 28/40 [4:49:33<56:52, 284.36s/ep, alpha=0.994, buffer=600, crash=Y, wt=KETAAAKF]
RL post-train:  72%|███████▎  | 29/40 [4:49:33<44:05, 240.54s/ep, alpha=0.994, buffer=600, crash=Y, wt=KETAAAKF]Removed 40 H(s) to resolve clashes.
+Added 5 Cl- ion(s) to neutralize net charge (+5.258e).
+[2026-08-20 10:15:53,152] [WARNING] [ep 29] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (2.0, 260.0, 0.0)
+Removed 40 H(s) to resolve clashes.
+Added 5 Cl- ion(s) to neutralize net charge (+5.258e).
+[2026-08-20 10:16:59,600] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  72%|███████▎  | 29/40 [4:51:51<44:05, 240.54s/ep, alpha=0.994, buffer=620, crash=Y, wt=KETAAAKF]
RL post-train:  75%|███████▌  | 30/40 [4:51:51<34:58, 209.87s/ep, alpha=0.994, buffer=620, crash=Y, wt=KETAAAKF]Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:18:10,514] [WARNING] [ep 30] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 262.1861777305603, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-4.021e).
+[2026-08-20 10:19:19,599] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 10:19:20,266] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 12:H>L
+Removed 39 H(s) to resolve clashes.
+[solvent_reuse] Pruned 12 clashing water molecule(s) near mutated residues.
+[2026-08-20 10:21:14,880] [INFO] 存活突变体: KETAAAKFERLLMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCLLLGLLKYPNCAYKTTQAIKHILLACEGLLYVPVHFLLLL (steps=20, Q=0.84, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep030_0_20.npz
+[2026-08-20 10:21:15,414] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 10:21:15,518] [INFO] 新亲本结构已重建: KETAAAKFERLLMDSEEEAV... (n_res=124)
+[2026-08-20 10:21:15,854] [INFO] 伪标签回流: 340 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2720 条）
+[2026-08-20 10:21:15,859] [INFO] [ep 30] Head D 置信度 loss: 0.2990
+[2026-08-20 10:21:15,860] [INFO] [ep 30] alpha=0.993 buffer=640 | wt=KETAAAKFERLLMDSEEEAV | 17768s
+[2026-08-20 10:21:16,319] [INFO] [ep 30] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  75%|███████▌  | 30/40 [4:56:08<34:58, 209.87s/ep, alpha=0.993, buffer=640, crash=Y, wt=KETAAAKF]
RL post-train:  78%|███████▊  | 31/40 [4:56:08<33:35, 223.92s/ep, alpha=0.993, buffer=640, crash=Y, wt=KETAAAKF]Removed 37 H(s) to resolve clashes.
+Added 9 Na+ ion(s) to neutralize net charge (-9.207e).
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.751e).
+[2026-08-20 10:24:54,126] [WARNING] [ep 31] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 260.06728625297546, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.751e).
+[2026-08-20 10:26:01,516] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  78%|███████▊  | 31/40 [5:00:53<33:35, 223.92s/ep, alpha=0.993, buffer=660, crash=Y, wt=KETAAAKF]
RL post-train:  80%|████████  | 32/40 [5:00:53<32:18, 242.31s/ep, alpha=0.993, buffer=660, crash=Y, wt=KETAAAKF][2026-08-20 10:26:10,384] [WARNING] [ep 32] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 262.95049810409546, 0.0)
+Removed 39 H(s) to resolve clashes.
+Added 4 Na+ ion(s) to neutralize net charge (-3.751e).
+[2026-08-20 10:27:16,475] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 10:27:17,145] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 85:L>E
+Removed 37 H(s) to resolve clashes.
+[solvent_reuse] Pruned 11 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.528e) by adding 1 Na+ ion(s).
+[2026-08-20 10:29:14,385] [INFO] 存活突变体: KETAAAKFERLLMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCELLGLLKYPNCAYKTTQAIKHILLACEGLLYVPVHFLLLL (steps=20, Q=0.80, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep032_0_20.npz
+[2026-08-20 10:29:14,903] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 10:29:15,007] [INFO] 新亲本结构已重建: KETAAAKFERLLMDSEEEAV... (n_res=124)
+[2026-08-20 10:29:15,329] [INFO] 伪标签回流: 341 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2728 条）
+
RL post-train:  80%|████████  | 32/40 [5:04:07<32:18, 242.31s/ep, alpha=0.993, buffer=680, crash=Y, wt=KETAAAKF]
RL post-train:  82%|████████▎ | 33/40 [5:04:07<26:34, 227.76s/ep, alpha=0.993, buffer=680, crash=Y, wt=KETAAAKF]Removed 36 H(s) to resolve clashes.
+Added 10 Na+ ion(s) to neutralize net charge (-10.324e).
+Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.528e).
+[2026-08-20 10:32:49,818] [WARNING] [ep 33] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.0, 262.4403438568115, 0.0)
+Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.528e).
+[2026-08-20 10:33:56,887] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 10:33:57,527] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 106:I>L
+Removed 37 H(s) to resolve clashes.
+[solvent_reuse] Pruned 15 clashing water molecule(s) near mutated residues.
+[2026-08-20 10:35:51,433] [INFO] 存活突变体: KETAAAKFERLLMDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCELLGLLKYPNCAYKTTQAIKHLLLACEGLLYVPVHFLLLL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep033_0_20.npz
+[2026-08-20 10:35:51,975] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 10:35:52,084] [INFO] 新亲本结构已重建: KETAAAKFERLLMDSEEEAV... (n_res=124)
+[2026-08-20 10:35:52,412] [INFO] 伪标签回流: 342 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2736 条）
+
RL post-train:  82%|████████▎ | 33/40 [5:10:44<26:34, 227.76s/ep, alpha=0.992, buffer=700, crash=Y, wt=KETAAAKF]
RL post-train:  85%|████████▌ | 34/40 [5:10:44<27:51, 278.56s/ep, alpha=0.992, buffer=700, crash=Y, wt=KETAAAKF]Removed 36 H(s) to resolve clashes.
+Added 10 Na+ ion(s) to neutralize net charge (-10.333e).
+Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.538e).
+[2026-08-20 10:39:23,171] [WARNING] [ep 34] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 260.0, 0.0)
+Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.538e).
+[2026-08-20 10:40:30,589] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  85%|████████▌ | 34/40 [5:15:22<27:51, 278.56s/ep, alpha=0.992, buffer=720, crash=Y, wt=KETAAAKF]
RL post-train:  88%|████████▊ | 35/40 [5:15:22<23:12, 278.44s/ep, alpha=0.992, buffer=720, crash=Y, wt=KETAAAKF]Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.538e).
+[2026-08-20 10:41:42,095] [WARNING] [ep 35] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 260.3583402633667, 0.0)
+Removed 37 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.538e).
+[2026-08-20 10:42:50,663] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 10:42:51,315] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 13:M>L
+Removed 41 H(s) to resolve clashes.
+[solvent_reuse] Pruned 18 clashing water molecule(s) near mutated residues.
+[2026-08-20 10:44:44,918] [INFO] 存活突变体: KETAAAKFERLLLDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCELLGLLKYPNCAYKTTQAIKHLLLACEGLLYVPVHFLLLL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep035_0_20.npz
+[2026-08-20 10:44:45,444] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 10:44:45,556] [INFO] 新亲本结构已重建: KETAAAKFERLLLDSEEEAV... (n_res=124)
+[2026-08-20 10:44:45,889] [INFO] 伪标签回流: 343 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2744 条）
+
RL post-train:  88%|████████▊ | 35/40 [5:19:37<23:12, 278.44s/ep, alpha=0.992, buffer=740, crash=Y, wt=KETAAAKF]
RL post-train:  90%|█████████ | 36/40 [5:19:37<18:05, 271.50s/ep, alpha=0.992, buffer=740, crash=Y, wt=KETAAAKF]Removed 40 H(s) to resolve clashes.
+Added 11 Na+ ion(s) to neutralize net charge (-10.566e).
+Removed 41 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.771e).
+[2026-08-20 10:48:17,541] [WARNING] [ep 36] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 278.5234537124634, 0.0)
+Removed 41 H(s) to resolve clashes.
+Added 5 Na+ ion(s) to neutralize net charge (-4.771e).
+[2026-08-20 10:49:24,294] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 10:49:24,934] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 86:L>E
+Removed 41 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[solvent_reuse] Re-neutralized mutant net charge (-0.744e) by adding 1 Na+ ion(s).
+[2026-08-20 10:51:15,784] [INFO] 存活突变体: KETAAAKFERLLLDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEELGLLKYPNCAYKTTQAIKHLLLACEGLLYVPVHFLLLL (steps=20, Q=0.81, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep036_0_20.npz
+[2026-08-20 10:51:16,430] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:A>L
+Removed 41 H(s) to resolve clashes.
+[solvent_reuse] Pruned 10 clashing water molecule(s) near mutated residues.
+[2026-08-20 10:53:08,779] [INFO] 存活突变体: KETAAAKFERLLLDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCELLGLLKYPNCLYKTTQAIKHLLLACEGLLYVPVHFLLLL (steps=20, Q=0.83, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep036_1_20.npz
+[2026-08-20 10:53:09,316] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 10:53:09,425] [INFO] 新亲本结构已重建: KETAAAKFERLLLDSEEEAV... (n_res=124)
+[2026-08-20 10:53:09,761] [INFO] 伪标签回流: 345 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2760 条）
+
RL post-train:  90%|█████████ | 36/40 [5:28:01<18:05, 271.50s/ep, alpha=0.991, buffer=760, crash=Y, wt=KETAAAKF]
RL post-train:  92%|█████████▎| 37/40 [5:28:01<17:03, 341.21s/ep, alpha=0.991, buffer=760, crash=Y, wt=KETAAAKF]Removed 40 H(s) to resolve clashes.
+Added 12 Na+ ion(s) to neutralize net charge (-11.539e).
+Removed 41 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.744e).
+[2026-08-20 10:56:44,943] [WARNING] [ep 37] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (6.025518417358398, 260.0, 0.0)
+Removed 41 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.744e).
+[2026-08-20 10:57:53,098] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 10:57:53,779] [WARNING] pred_ca 几何异常（缩放不可救），回退 wild CA 骨架: 96:A>L
+Removed 41 H(s) to resolve clashes.
+[solvent_reuse] Pruned 14 clashing water molecule(s) near mutated residues.
+[2026-08-20 10:59:45,940] [INFO] 存活突变体: KETAAAKFERLLLDSEEEAVSSINYCNQMMKSRNLTKKKCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCEELGLLKYPNCLYKTTQAIKHLLLACEGLLYVPVHFLLLL (steps=20, Q=0.82, aggressive) 伪标签 -> ../data/data_efficiency/n10/pseudo_labels/pseudo_1jvt_ep037_0_20.npz
+[2026-08-20 10:59:46,477] [WARNING] 亲本 pred_ca 异常，回退 wild 骨架
+[2026-08-20 10:59:46,593] [INFO] 新亲本结构已重建: KETAAAKFERLLLDSEEEAV... (n_res=124)
+[2026-08-20 10:59:46,923] [INFO] 伪标签回流: 346 条 -> ../data/data_efficiency/n10/pseudo.tfrecord（加权后 2768 条）
+
RL post-train:  92%|█████████▎| 37/40 [5:34:38<17:03, 341.21s/ep, alpha=0.991, buffer=780, crash=Y, wt=KETAAAKF]
RL post-train:  95%|█████████▌| 38/40 [5:34:38<11:55, 358.00s/ep, alpha=0.991, buffer=780, crash=Y, wt=KETAAAKF]Removed 40 H(s) to resolve clashes.
+Added 12 Na+ ion(s) to neutralize net charge (-11.760e).
+Removed 41 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.965e).
+[2026-08-20 11:04:09,765] [WARNING] [ep 38] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (10.0, 260.0, 0.0)
+Removed 41 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.965e).
+[2026-08-20 11:05:17,791] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+
RL post-train:  95%|█████████▌| 38/40 [5:40:10<11:55, 358.00s/ep, alpha=0.990, buffer=800, crash=Y, wt=KETAAAKF]
RL post-train:  98%|█████████▊| 39/40 [5:40:10<05:50, 350.11s/ep, alpha=0.990, buffer=800, crash=Y, wt=KETAAAKF]Removed 41 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.965e).
+[2026-08-20 11:06:42,648] [WARNING] [ep 39] 路径A 失稳（崩溃/m5 超阈值），记录 Env_fail: (8.0, 261.8857111930847, 0.0)
+Removed 41 H(s) to resolve clashes.
+Added 6 Na+ ion(s) to neutralize net charge (-5.965e).
+[2026-08-20 11:08:01,265] [INFO] 父引擎就绪（溶剂复用路径，124 aa）
+[2026-08-20 11:08:02,561] [INFO] [ep 39] checkpoint -> ../data/data_efficiency/n10/checkpoints/posttrain
+
RL post-train:  98%|█████████▊| 39/40 [5:42:54<05:50, 350.11s/ep, alpha=0.990, buffer=820, crash=Y, wt=KETAAAKF]
RL post-train: 100%|██████████| 40/40 [5:42:54<00:00, 294.25s/ep, alpha=0.990, buffer=820, crash=Y, wt=KETAAAKF]
RL post-train: 100%|██████████| 40/40 [5:42:54<00:00, 514.36s/ep, alpha=0.990, buffer=820, crash=Y, wt=KETAAAKF]
diff --git a/seventh_mut/n10/10_119457761.out b/seventh_mut/n10/10_119457761.out
new file mode 100644
index 0000000000000000000000000000000000000000..7ec6815cf97d5b0e940d837932437fe212618792
--- /dev/null
+++ b/seventh_mut/n10/10_119457761.out
@@ -0,0 +1,28261 @@
+[n10] config=/public/home/redelectricity/spice/model/../data/data_efficiency/n10/posttrain.yaml  max_episodes=40
+[self-heal] n10 输出隔离 OK
+[local] 7qf3: 已在 atoms_shard_0003.parquet，跳过联网
+[done] parquet dir: /public/home/redelectricity/spice/data/parquet_hpc
+[local] 6qqe: 已在 atoms_shard_0006.parquet，跳过联网
+[done] parquet dir: /public/home/redelectricity/spice/data/parquet_hpc
+[local] 8d8f: 已在 atoms_shard_0019.parquet，跳过联网
+[done] parquet dir: /public/home/redelectricity/spice/data/parquet_hpc
+[local] 1jvt: 已在 atoms_shard_0022.parquet，跳过联网
+[done] parquet dir: /public/home/redelectricity/spice/data/parquet_hpc
+=== [n10] 7qf3 RL start Wed Aug 19 03:50:56 CST 2026 ===
+Initializing solvent molecules...
+Solvent-free vol: 181.90 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6062 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37084 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 943 (118845 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1373 (109266 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1297 (112800 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.90 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6062 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36993 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1280 (1048425 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1280 (111102 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1297 (151875 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1297 (172034 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1297 (332712 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1297 (104420 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.32 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6039 / 6110 solvent mols in 352 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38082 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 942 (249720 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.96 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6033 / 6098 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37751 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.96 Cell vol: 207.09 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.92 Å
+Added 6033 / 6098 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38194 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1369 (144662 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1369 (100764 -> 100000)
+Warn: 133 atom(s) hit accel clamp on step 9, first atom 0 (304900 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 10, first atom 939 (488395 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 11, first atom 866 (171241 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 868 (132216 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 940 (342148 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 941 (515255 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 940 (105146 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 941 (119025 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 941 (364416 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 939 (154685 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 940 (106014 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 988 (210148 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 866 (101532 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 866 (101791 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1017 (106749 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 942 (233315 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 942 (100998 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1108 (249487 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 942 (250472 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 942 (130912 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1514 (131228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1108 (100027 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 942 (129754 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1098 (117939 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1111 (104471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1567 (107879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1104 (104895 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1559 (112358 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1420 (117038 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1420 (121408 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1111 (108084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1240 (102835 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1111 (130123 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 949 (106301 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1099 (118100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1099 (102412 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1099 (105166 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 971 (776630 -> 100000)
+Warn: 138 atom(s) hit accel clamp on step 10, first atom 0 (309730 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 11, first atom 1 (441428 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 1 (154338 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 868 (133040 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 14, first atom 12 (174342 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 12 (167114 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 949 (117514 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 939 (179562 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1017 (242908 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 939 (167881 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 940 (202104 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1267 (107592 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 868 (132208 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 866 (199424 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 950 (2134120 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 944 (113002 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 944 (122989 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1650 (118837 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1771 (181837 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1768 (129145 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 952 (138972 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 950 (368536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1768 (215265 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 950 (151065 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 949 (184006 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1769 (120147 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 949 (180629 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 949 (100306 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 953 (191615 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 949 (271748 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 949 (126448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1198 (107856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1771 (110997 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 949 (104220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1770 (107651 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1769 (190964 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1769 (126030 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 942 (264756 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 942 (132883 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1769 (120295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1770 (151138 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1770 (129755 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 971 (796497 -> 100000)
+Warn: 138 atom(s) hit accel clamp on step 10, first atom 0 (309460 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 11, first atom 1 (430895 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 1 (149860 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 13, first atom 868 (133045 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 14, first atom 12 (174142 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 12 (167114 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 941 (114266 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 939 (123406 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 954 (112818 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 940 (351468 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 940 (319621 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1106 (194516 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1493 (245255 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 939 (108279 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 950 (378240 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 868 (129569 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 952 (105729 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 942 (145684 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 951 (286313 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 953 (117484 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 954 (147631 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 954 (217862 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 950 (264850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 954 (107593 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1017 (116631 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1771 (165214 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1017 (102706 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1771 (164499 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1770 (104801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1813 (135827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1814 (141055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1814 (116084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 949 (113311 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1411 (100112 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 952 (109178 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1369 (144655 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1369 (101174 -> 100000)
+Warn: 138 atom(s) hit accel clamp on step 9, first atom 0 (305542 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 10, first atom 1 (125648 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 162 (173707 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 868 (131817 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 866 (169633 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 866 (118856 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 941 (247693 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1006 (133415 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 967 (116093 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 914 (104016 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 940 (205552 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 942 (151016 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 868 (130869 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 866 (206216 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 944 (113814 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1418 (140719 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1837 (180843 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 942 (100138 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 949 (308036 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1769 (224886 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 950 (155415 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1772 (544687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1420 (126802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1102 (125731 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1772 (137167 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1419 (109362 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1266 (148472 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1017 (117743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1419 (117591 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1182 (101958 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1017 (102771 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1100 (110493 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1770 (239034 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1197 (104152 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1768 (179330 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1494 (102377 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1095 (108335 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1769 (1621142 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1769 (335426 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1769 (471676 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1766 (135631 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1763 (113451 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1770 (124500 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1768 (125828 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1771 (134952 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1377 (103075 -> 100000)
+Warn: 146 atom(s) hit accel clamp on step 10, first atom 0 (305900 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 11, first atom 1 (140806 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 12, first atom 867 (171217 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 869 (132676 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 14, first atom 941 (320766 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 15, first atom 942 (308288 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 940 (104811 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 940 (160939 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 942 (276290 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 915 (108811 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 941 (205979 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 941 (146740 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 942 (113786 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 945 (180630 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 869 (130890 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 869 (127102 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1147 (115953 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 943 (101883 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1183 (107824 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1401 (113263 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 950 (234500 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1110 (152743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1832 (131618 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1184 (115656 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1766 (304835 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1766 (538529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1766 (245304 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1766 (106324 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1818 (110111 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 945 (209683 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1553 (148603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1488 (164650 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1553 (109234 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 945 (137291 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1184 (141098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1407 (101749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1488 (121472 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1199 (214370 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1763 (110436 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1763 (111815 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 971 (793949 -> 100000)
+Warn: 129 atom(s) hit accel clamp on step 10, first atom 0 (308545 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 11, first atom 1 (381212 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1 (122828 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 868 (131276 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 14, first atom 12 (165505 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 941 (1225749 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1267 (256346 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 949 (117580 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 940 (152145 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 914 (101043 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1154 (107345 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1267 (115013 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1498 (167190 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 939 (112591 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 868 (127332 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1769 (146158 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1159 (120369 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1769 (155335 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 949 (113292 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1419 (129446 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1110 (182216 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1027 (100990 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 949 (121747 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 949 (464748 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1771 (100166 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 949 (120939 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1771 (240089 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1771 (870908 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1110 (126554 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1770 (125586 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 989 (106175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1771 (117597 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1771 (100077 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1411 (102310 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 950 (101115 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1771 (116634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1771 (105284 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 951 (100841 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.34 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6040 / 6110 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38258 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 940 (549190 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.93 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6063 solvent mols in 342 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37355 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.93 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6063 solvent mols in 341 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40196 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 968 (2468573 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 968 (191036 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1098 (207149 -> 100000)
+Warn: 127 atom(s) hit accel clamp on step 4, first atom 0 (305936 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 5, first atom 937 (316391 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 6, first atom 937 (937136 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 7, first atom 937 (281629 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 937 (161817 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 937 (201081 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 985 (136399 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 939 (244526 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 939 (117234 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 939 (320533 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1260 (170385 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 938 (172718 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 940 (211251 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1260 (111151 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 941 (312937 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1260 (274803 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1143 (252416 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1143 (116383 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1143 (122117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1143 (105856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1827 (139487 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1107 (111812 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1143 (170605 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1107 (167475 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1413 (250446 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1560 (127390 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 942 (112787 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1827 (145914 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1143 (119022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 941 (146311 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 941 (113350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 940 (161618 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 947 (111796 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 968 (2464452 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 968 (190339 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1098 (222816 -> 100000)
+Warn: 126 atom(s) hit accel clamp on step 4, first atom 0 (305753 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 5, first atom 937 (366071 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 6, first atom 937 (597582 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 937 (263677 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 8, first atom 937 (225184 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 937 (147664 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 985 (148159 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1003 (109589 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1022 (102260 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 985 (145819 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 939 (171387 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 937 (137152 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 937 (168335 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 940 (163762 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 941 (215737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1143 (165803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1806 (100261 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1022 (103062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1413 (218829 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1107 (273591 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1022 (128741 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1106 (290089 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1107 (126566 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1022 (148011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1412 (102695 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1106 (126842 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1450 (105904 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1814 (112592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1499 (116816 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 947 (152549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1814 (122798 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1499 (127699 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1805 (248102 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1275 (308487 -> 100000)
+Warn: 131 atom(s) hit accel clamp on step 12, first atom 0 (304221 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 13, first atom 1 (365442 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 937 (361198 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 15, first atom 936 (481484 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 16, first atom 937 (110192 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 946 (105905 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 936 (106018 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1002 (101504 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 938 (109160 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 938 (170280 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 938 (238396 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 939 (213859 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1188 (109740 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1071 (136338 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 936 (101508 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 940 (381194 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 940 (212430 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 939 (2103686 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 939 (452750 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1485 (183915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1013 (105355 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 939 (770974 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 939 (207233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1013 (123081 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1013 (105899 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1100 (108623 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 942 (101763 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1231 (121432 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1090 (116855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1108 (134252 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1091 (112422 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1090 (120191 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1099 (103087 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 946 (114595 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1141 (519780 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1141 (131327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1504 (141379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1162 (100206 -> 100000)
+Warn: 122 atom(s) hit accel clamp on step 6, first atom 0 (304587 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 7, first atom 936 (566386 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 8, first atom 162 (174469 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 936 (274617 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 936 (147823 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 936 (185791 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 938 (142871 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1095 (109368 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 938 (111125 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 936 (110419 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1098 (102517 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 975 (105925 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 936 (388282 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 936 (214266 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 939 (229426 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 939 (239419 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1825 (121165 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1489 (101227 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 939 (160009 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 939 (1132420 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 939 (272395 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1105 (114772 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1098 (107512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1175 (102106 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1828 (107033 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1484 (104687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1091 (121804 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1825 (105216 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1185 (103545 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1404 (123456 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 997 (108808 -> 100000)
+Warn: 120 atom(s) hit accel clamp on step 1, first atom 0 (304593 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 2, first atom 938 (292425 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 3, first atom 162 (173131 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 4, first atom 938 (324034 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 5, first atom 938 (159721 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 6, first atom 938 (257443 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 939 (205210 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 8, first atom 1023 (124544 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 986 (102289 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 940 (107948 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 11, first atom 940 (243331 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 942 (338836 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 942 (224642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1664 (103155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1071 (110964 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 941 (121169 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 942 (189359 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 943 (119896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 943 (165268 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1099 (414846 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1099 (356283 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1105 (180418 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 941 (315111 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 998 (114035 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1091 (165449 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1826 (157136 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1096 (130901 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1826 (291043 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1091 (119670 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1097 (115015 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1820 (162497 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1403 (110841 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1096 (135903 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1096 (129842 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 968 (4165161 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 968 (313121 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 968 (110561 -> 100000)
+Warn: 127 atom(s) hit accel clamp on step 5, first atom 0 (306988 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 6, first atom 937 (378702 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 7, first atom 937 (860190 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 8, first atom 937 (283414 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 937 (176161 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 947 (176005 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 985 (148672 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 938 (203028 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1014 (135184 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 937 (429732 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 938 (3810107 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 941 (159869 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 937 (127648 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1143 (113748 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1143 (114599 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1826 (104358 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1187 (103138 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 942 (113420 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1502 (115540 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1413 (141409 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1022 (121254 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1827 (260179 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1022 (105617 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 941 (152778 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1189 (240792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1189 (118210 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1143 (101839 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1487 (309655 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1487 (142323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1487 (197101 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1487 (190209 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.38 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6040 / 6112 solvent mols in 373 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43515 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 939 (109154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 998 (146666 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 998 (111276 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.97 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6065 solvent mols in 398 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42416 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.97 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5918 / 6065 solvent mols in 384 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42770 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1115 (105438 -> 100000)
+Warn: 122 atom(s) hit accel clamp on step 1, first atom 0 (304476 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 2, first atom 936 (310910 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 3, first atom 162 (171599 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 4, first atom 936 (196437 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 5, first atom 936 (194883 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 6, first atom 936 (186491 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 1175 (476435 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 938 (426481 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 938 (213317 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 10, first atom 940 (157817 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 940 (155206 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 975 (101810 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 939 (655799 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1483 (111561 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1069 (171202 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1090 (104780 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 940 (212178 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1079 (108501 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1096 (111952 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1256 (137056 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1098 (287516 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1094 (216087 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1099 (151595 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 996 (122958 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1094 (100743 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1094 (144553 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1089 (153085 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1256 (116204 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 942 (103309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 976 (136612 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1417 (133766 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 939 (110911 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1094 (110918 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1094 (124361 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1094 (229442 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1094 (182062 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 984 (117784 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1094 (160883 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 766 (129207 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1378 (133542 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1434 (120793 -> 100000)
+Warn: 116 atom(s) hit accel clamp on step 4, first atom 0 (304819 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 5, first atom 945 (506455 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 6, first atom 945 (399997 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 7, first atom 945 (249635 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 8, first atom 945 (227818 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 945 (117924 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1104 (100678 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 947 (105582 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 993 (115854 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 993 (117441 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1151 (105322 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 993 (158911 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 948 (2882790 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 949 (110741 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 948 (123103 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1187 (165074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1514 (308747 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 948 (561290 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1486 (119822 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 948 (170501 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 948 (201890 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1521 (131869 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 948 (116217 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1521 (143887 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1514 (178573 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1521 (102288 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1521 (135308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1521 (112691 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1513 (125468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1521 (138517 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1521 (113596 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1521 (104064 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1274 (307238 -> 100000)
+Warn: 140 atom(s) hit accel clamp on step 12, first atom 0 (305431 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 13, first atom 1 (366174 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 162 (100319 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 934 (529251 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 16, first atom 934 (110405 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 934 (106581 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1015 (145308 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 934 (159024 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1011 (327028 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 934 (126010 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 934 (251405 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1257 (468089 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1098 (101965 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 934 (138787 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 936 (117484 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 938 (255996 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1799 (119144 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 937 (863784 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 937 (193844 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1484 (190132 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 937 (984694 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 937 (1209485 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1395 (117456 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1098 (141884 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1098 (393055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1098 (933719 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1094 (247623 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 944 (111363 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 944 (1616769 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 944 (1062754 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 944 (130860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 944 (111763 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1103 (140160 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1103 (110795 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 937 (140999 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.40 Cell vol: 207.40 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 57.99 Å
+Added 6038 / 6112 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39304 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 937 (352746 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 937 (115957 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.98 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5917 / 6065 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37585 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.98 Cell vol: 206.01 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 57.61 Å
+Added 5917 / 6065 solvent mols in 342 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37253 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1372 (234377 -> 100000)
+Warn: 134 atom(s) hit accel clamp on step 1, first atom 0 (304641 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 2, first atom 942 (281797 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 3, first atom 162 (171840 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 4, first atom 222 (115878 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 5, first atom 942 (158010 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 6, first atom 942 (133620 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 163 (113651 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 1027 (115119 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 942 (136983 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 946 (127330 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 946 (110957 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 118 (129092 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 945 (135869 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 945 (196127 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1008 (174353 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1085 (107243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1101 (160024 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1085 (121893 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 945 (106869 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1104 (187931 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1110 (101959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1104 (223978 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 945 (117263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1100 (156623 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1153 (114130 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1147 (122019 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1100 (183030 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1095 (156544 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 945 (1102099 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 945 (173219 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 946 (129441 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1095 (147817 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1136 (125330 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1154 (186910 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1503 (146227 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1157 (122201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1518 (120197 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1157 (114353 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1050 (112032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1157 (133997 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1502 (130471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1050 (100323 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1001 (107864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 991 (130802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1270 (249323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1287 (104719 -> 100000)
+Warn: 147 atom(s) hit accel clamp on step 13, first atom 0 (304004 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 14, first atom 1 (126969 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 15, first atom 934 (118044 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 16, first atom 222 (155091 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 934 (362264 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 943 (139537 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 999 (186578 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 934 (241669 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 999 (434570 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 937 (106347 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 934 (181431 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 24, first atom 222 (178454 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 937 (114625 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 936 (100444 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 223 (105413 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 936 (155176 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1137 (117526 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 228 (175244 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 222 (108775 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 229 (107793 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1090 (142212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1066 (111117 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1144 (109840 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 999 (118558 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1138 (118495 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1114 (330947 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 999 (102574 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 997 (118709 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1103 (106228 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1148 (205325 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1103 (180829 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1094 (123271 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1065 (120056 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1795 (145557 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1145 (652395 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1143 (145795 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1796 (100380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1157 (152182 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1150 (156496 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1157 (116756 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1105 (104123 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1148 (187233 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1127 (106233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1150 (124063 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1145 (173228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1145 (219856 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1086 (119878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1150 (116290 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1144 (117273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1150 (665715 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1150 (284737 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1127 (100418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1151 (166918 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1148 (312576 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1145 (113130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1148 (104152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1148 (158939 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1148 (365564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1148 (109486 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1150 (108434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 94, first atom 1149 (150157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1177 (146620 -> 100000)
+Warn: 142 atom(s) hit accel clamp on step 12, first atom 0 (303142 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 13, first atom 1 (134844 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 14, first atom 936 (161562 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 935 (226027 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 16, first atom 936 (507424 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 995 (285764 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1001 (196013 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 936 (152171 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 995 (108906 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 936 (201007 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 936 (244830 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 937 (102607 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 938 (1308708 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1124 (111793 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 938 (142149 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1001 (120955 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1139 (142558 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 935 (104046 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 939 (200743 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1104 (125077 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 938 (264993 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1048 (242226 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 946 (103038 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1097 (101761 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 945 (110388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1488 (101619 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 945 (103795 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1404 (139054 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1151 (106355 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1403 (126119 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1473 (121856 -> 100000)
+Warn: 145 atom(s) hit accel clamp on step 13, first atom 0 (304295 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 14, first atom 931 (599790 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 15, first atom 573 (142477 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 16, first atom 222 (118279 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 932 (534443 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 941 (970952 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 932 (110136 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 932 (244814 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 992 (169742 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 932 (301176 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 932 (404690 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 933 (157902 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 935 (207999 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 992 (108201 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 935 (115527 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1091 (101243 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1183 (136470 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1143 (106876 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 934 (114676 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1041 (102115 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 934 (489263 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1143 (101782 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 991 (123433 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1088 (122526 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1089 (269345 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1089 (177094 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1135 (103032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1063 (123852 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1135 (107026 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 990 (109981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1497 (125896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1136 (109828 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1146 (154952 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1270 (249328 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1287 (106948 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 12, first atom 0 (303868 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 13, first atom 933 (514493 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 14, first atom 934 (125467 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 222 (174222 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 16, first atom 933 (111785 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 17, first atom 942 (186845 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 934 (109074 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 934 (794479 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 999 (329465 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 934 (176047 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 934 (587089 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 222 (202287 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1044 (101808 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1141 (124117 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 936 (146226 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 936 (195936 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 936 (282607 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1137 (281705 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 936 (246582 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1093 (109000 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1090 (153779 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1076 (151589 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1066 (114734 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1083 (139453 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1182 (136609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1137 (114606 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1138 (108844 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1144 (115684 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1149 (258758 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1479 (100541 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1819 (126774 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1104 (175134 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1497 (119188 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.92 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6194 / 6229 solvent mols in 390 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44996 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1119 (104563 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1402 (117961 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1294 (102072 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1294 (105527 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.46 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6123 / 6181 solvent mols in 397 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44379 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.46 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6123 / 6181 solvent mols in 397 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44320 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1393 (191906 -> 100000)
+Warn: 157 atom(s) hit accel clamp on step 1, first atom 0 (304867 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 2, first atom 944 (264107 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 3, first atom 162 (171906 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 4, first atom 222 (118160 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 5, first atom 944 (1027628 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 6, first atom 944 (764826 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 7, first atom 1011 (150100 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 945 (160790 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 9, first atom 993 (122925 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 945 (181686 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 945 (399974 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 984 (103118 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 946 (101261 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 944 (233309 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1061 (116231 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 948 (490646 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 948 (101990 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 945 (135499 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 945 (163239 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1061 (228808 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1031 (103212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1110 (193509 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 947 (131022 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1108 (125841 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1110 (111172 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1793 (137541 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1426 (100728 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1110 (100543 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1155 (199562 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1101 (103690 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1092 (100329 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 948 (131080 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1428 (159070 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1858 (105499 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1858 (118753 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1164 (160156 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1057 (136520 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1791 (171548 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1791 (138497 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1160 (135800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1791 (153329 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1118 (105409 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1118 (103236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1520 (106652 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1188 (100411 -> 100000)
+Warn: 164 atom(s) hit accel clamp on step 9, first atom 0 (305000 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 10, first atom 941 (118857 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 11, first atom 865 (171199 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 12, first atom 222 (204736 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 13, first atom 941 (864971 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 14, first atom 941 (286306 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 941 (174070 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 858 (114238 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 941 (113602 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1008 (183048 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 942 (155080 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 942 (115127 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 941 (107836 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 941 (109682 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 945 (137489 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 945 (111849 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1020 (125613 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1057 (420854 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 944 (122018 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1057 (135180 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1104 (114006 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1057 (793312 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1057 (481844 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1057 (112083 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1152 (103933 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 945 (232904 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1381 (100146 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 951 (257161 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1386 (161151 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1020 (115765 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1381 (132556 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1001 (100188 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1056 (101204 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1775 (234826 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1778 (194596 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1050 (103701 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1775 (153870 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1777 (109775 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1150 (121631 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1050 (106934 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1496 (107593 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1152 (107075 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1012 (137728 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1386 (103700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1161 (152213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1056 (117045 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1352 (178223 -> 100000)
+Warn: 157 atom(s) hit accel clamp on step 1, first atom 0 (304832 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 2, first atom 944 (279858 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 3, first atom 162 (165269 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 4, first atom 222 (121475 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 5, first atom 944 (1015086 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 6, first atom 944 (850818 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 1011 (224850 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 8, first atom 945 (145559 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 1011 (445156 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 945 (132335 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 945 (227957 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 984 (111458 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 947 (101962 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 946 (106258 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1080 (171364 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 948 (454475 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 945 (107419 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1060 (160240 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 947 (609872 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 947 (103925 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1110 (205771 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1110 (193419 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1106 (332184 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 947 (190554 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 947 (134211 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1059 (313528 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1059 (217376 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1101 (200744 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1101 (173858 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1789 (116875 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1060 (110201 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1160 (100138 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1855 (204625 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1787 (112448 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1786 (117087 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1057 (110815 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1841 (144824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1106 (169035 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1106 (350178 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1106 (170616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1106 (113797 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 947 (149511 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1516 (106925 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1111 (110666 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1786 (117387 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1161 (205926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1788 (111132 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1283 (408740 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 11, first atom 0 (304748 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 12, first atom 1 (148906 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 13, first atom 121 (113808 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 14, first atom 222 (168191 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 15, first atom 939 (1152512 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 16, first atom 939 (337091 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1001 (104886 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1006 (329717 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 942 (118340 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 938 (153135 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 939 (100520 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 940 (120673 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 941 (125864 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 949 (105887 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 942 (282835 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 947 (106561 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 949 (672795 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 949 (134902 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 936 (169708 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1054 (232036 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 943 (129340 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 942 (169110 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1054 (116513 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1158 (104096 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1055 (127752 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1857 (321679 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1157 (173328 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 949 (495927 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 949 (101564 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 949 (460061 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 949 (318338 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1054 (198517 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1054 (317688 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1054 (117624 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1056 (115793 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1155 (122875 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1055 (126954 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1087 (111295 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1779 (133372 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1429 (153878 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1148 (111790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1114 (100423 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1114 (106200 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1849 (102751 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1858 (253523 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1858 (239125 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1378 (135209 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1377 (125335 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1858 (111786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1856 (111134 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1857 (119539 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1483 (107470 -> 100000)
+Warn: 164 atom(s) hit accel clamp on step 1, first atom 0 (304872 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 942 (271553 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 3, first atom 162 (171717 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 222 (117018 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 942 (1075041 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 942 (800976 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 163 (102381 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 943 (143067 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 970 (153711 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 943 (170664 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 943 (356139 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 946 (135337 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 944 (188366 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 942 (101838 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1078 (116208 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1058 (111136 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1059 (140323 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1059 (224190 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 943 (148242 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1059 (109584 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1108 (180831 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1108 (115179 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 945 (126267 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1106 (340049 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1058 (114249 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1269 (113758 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1108 (111667 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 945 (130981 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1058 (115469 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1058 (164776 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1426 (121264 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1761 (103620 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1159 (149028 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1151 (124289 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1791 (116131 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1532 (211944 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1104 (122096 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1104 (117132 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1868 (149210 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1382 (121106 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1162 (144367 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1162 (286280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1162 (122800 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1162 (468162 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1162 (118256 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1162 (100246 -> 100000)
+Warn: 163 atom(s) hit accel clamp on step 9, first atom 0 (304520 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 10, first atom 1 (112066 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 11, first atom 1 (126271 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 12, first atom 222 (218863 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 13, first atom 941 (874106 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 867 (170172 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1003 (117809 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 942 (157282 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 942 (2181380 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1155 (131377 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1052 (231549 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 942 (145711 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 942 (143254 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 942 (152572 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 945 (110283 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 945 (103583 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1107 (108203 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1050 (128491 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1057 (326965 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1200 (179029 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1508 (323998 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1057 (415400 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1381 (107113 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1151 (105121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1566 (112788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1508 (127909 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1846 (101138 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1107 (102473 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1156 (103076 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1112 (126216 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1418 (147517 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1781 (110928 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1150 (102507 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1823 (103984 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1776 (108304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1150 (137987 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1523 (115486 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1856 (114922 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1058 (146800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1376 (123904 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1158 (145897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1161 (117034 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1051 (105432 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1050 (121450 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1051 (176783 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1050 (108756 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.89 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6194 / 6228 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39999 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 982 (200085 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1404 (160529 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.43 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6124 / 6180 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39541 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.43 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6124 / 6180 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39296 ms
+Warn: 169 atom(s) hit accel clamp on step 10, first atom 0 (304364 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 11, first atom 940 (242373 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 12, first atom 493 (149360 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 13, first atom 222 (147588 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 14, first atom 499 (120570 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 15, first atom 941 (322093 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 16, first atom 989 (108435 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 942 (707970 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 942 (477334 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 19, first atom 972 (111908 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 20, first atom 944 (123266 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 222 (110302 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 943 (155318 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 944 (132242 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1419 (288064 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 940 (141671 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 940 (117405 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1056 (145768 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1057 (314145 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 950 (127281 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 950 (108978 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1160 (112339 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1417 (232734 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1113 (118904 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 950 (109061 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1124 (138909 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1019 (142015 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1193 (115892 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1019 (105273 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1385 (264534 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1111 (133443 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1019 (112336 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1193 (205928 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1019 (120195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1789 (196336 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1417 (118800 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1379 (113125 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 994 (128493 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1389 (104499 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1392 (120462 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1107 (195114 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 950 (103757 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1379 (144610 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1111 (105839 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 953 (102351 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1199 (103280 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1157 (121482 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1157 (132740 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1157 (112654 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1413 (151060 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1379 (213982 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1413 (176603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1379 (139903 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1426 (121739 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1379 (109054 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1426 (117046 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1057 (112391 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1354 (177007 -> 100000)
+Warn: 158 atom(s) hit accel clamp on step 1, first atom 0 (304776 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 2, first atom 946 (277270 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 3, first atom 162 (171985 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 4, first atom 222 (124139 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 5, first atom 946 (2584459 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 6, first atom 947 (145242 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 7, first atom 945 (239225 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 1033 (112833 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 974 (132427 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 950 (116193 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 947 (165014 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 947 (141684 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 986 (104311 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 949 (121421 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 950 (139940 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 949 (301120 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 949 (117510 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1033 (107328 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 540 (252795 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 949 (2104443 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 949 (190470 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 949 (1108496 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 949 (350868 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1108 (204800 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1108 (179039 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 949 (632873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1120 (120127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1871 (216630 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1062 (136783 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1007 (113797 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 951 (193607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1094 (101120 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1535 (102643 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1164 (102010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1107 (184268 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1523 (160345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1530 (105414 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1062 (126779 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 956 (157685 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 956 (150833 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 959 (179230 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 959 (129016 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 953 (113037 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1103 (167319 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1856 (159672 -> 100000)
+Warn: 167 atom(s) hit accel clamp on step 1, first atom 0 (304930 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 944 (252173 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 162 (171583 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 4, first atom 222 (118224 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 5, first atom 499 (121828 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 6, first atom 945 (151438 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 7, first atom 1011 (220488 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 8, first atom 1031 (124590 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 972 (105134 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 948 (122831 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 945 (190567 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 945 (167066 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 948 (131511 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 947 (668150 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 948 (168377 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 947 (189556 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 947 (240998 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1031 (113647 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1061 (275318 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 947 (2090960 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 947 (101636 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1110 (217937 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1005 (268524 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 947 (146544 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 947 (103220 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1419 (153707 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1118 (144695 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1111 (100576 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1009 (117120 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1105 (106182 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1108 (114411 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1005 (142727 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1430 (122501 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 947 (110438 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1118 (148312 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1005 (123564 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1525 (156392 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1106 (161968 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1395 (157764 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1418 (102250 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1416 (497049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1416 (103461 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1792 (107605 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1429 (105229 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1106 (116331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1014 (109534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1384 (242719 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1383 (232276 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1004 (101345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1053 (124193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1441 (108306 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1429 (135680 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1430 (125294 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1079 (107290 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 11, first atom 0 (304735 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 12, first atom 943 (146495 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 13, first atom 867 (119184 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 14, first atom 222 (227785 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 15, first atom 943 (1226252 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 16, first atom 944 (311494 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 1022 (105785 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 945 (161409 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 945 (199582 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 940 (335139 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 944 (162532 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 1057 (102077 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1055 (156706 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 944 (108857 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1104 (128117 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 943 (226202 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1055 (116299 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1055 (127455 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1055 (149694 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1187 (104924 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1055 (105577 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 947 (103407 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1006 (132601 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1006 (138302 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 944 (102447 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1006 (103831 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1434 (126232 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1022 (107633 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1109 (121095 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 953 (106067 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 41, first atom 946 (191637 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 42, first atom 1378 (103556 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1022 (101265 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1384 (128065 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1416 (123679 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1378 (115559 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1425 (157331 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1417 (102585 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1163 (241744 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1529 (101258 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1114 (129198 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1426 (110469 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1411 (102267 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1851 (105687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1378 (100222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1666 (135859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1411 (161108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1379 (125454 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1420 (137247 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1380 (106277 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1413 (111262 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1822 (117409 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1865 (120741 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1432 (101134 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1416 (116819 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1153 (334626 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1153 (103801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1276 (111055 -> 100000)
+Warn: 158 atom(s) hit accel clamp on step 4, first atom 0 (305490 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 5, first atom 944 (213610 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 6, first atom 162 (132874 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 7, first atom 488 (135214 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 499 (143962 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 945 (235483 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 945 (171587 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 946 (167768 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 946 (161078 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 948 (104519 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 946 (108838 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1011 (439607 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1011 (220480 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 947 (214947 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 944 (235439 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 944 (362568 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 944 (152370 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 947 (170988 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1055 (137261 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 23, first atom 947 (2091144 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 947 (155018 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1110 (137673 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1110 (131702 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 947 (138232 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1110 (109100 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 954 (176965 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1106 (134216 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1427 (314998 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1394 (123769 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1386 (148217 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1046 (121601 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1384 (117382 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 949 (193967 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1154 (183974 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1429 (108044 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1011 (113607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1054 (518132 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1846 (111971 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1838 (167311 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1418 (125719 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1203 (145982 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1385 (105791 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1420 (143035 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1053 (127973 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1389 (101837 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1054 (123702 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1856 (157624 -> 100000)
+Warn: 169 atom(s) hit accel clamp on step 1, first atom 0 (304830 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 944 (282845 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 3, first atom 162 (171599 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 4, first atom 222 (119717 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 5, first atom 499 (120315 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 6, first atom 945 (166624 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 163 (100369 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 8, first atom 1031 (126554 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 952 (101246 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 948 (115042 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 945 (206810 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 945 (192418 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 947 (238861 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1059 (220453 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1011 (112546 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 948 (347814 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1060 (106174 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1031 (109249 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1060 (150962 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 947 (143573 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1006 (101920 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1060 (163211 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1106 (222885 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1110 (125459 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1106 (133054 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1441 (120623 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1875 (102337 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1060 (143628 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1108 (104354 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1053 (120206 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1396 (226364 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1396 (202093 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1422 (112137 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1110 (103934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1675 (116768 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1430 (192599 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1430 (303479 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1198 (107649 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1797 (147454 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1440 (123674 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1106 (108849 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1384 (155698 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1384 (148864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1383 (161652 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1434 (467096 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1491 (103457 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 1, first atom 0 (304805 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 944 (281657 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 3, first atom 162 (171884 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 4, first atom 222 (124050 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 499 (128055 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 6, first atom 945 (163583 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 1011 (171842 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 1011 (117753 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 993 (111803 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 948 (126204 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 945 (191178 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 945 (165617 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 947 (1299543 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 947 (620560 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1080 (109574 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 948 (242885 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1059 (111980 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1031 (109737 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1061 (303219 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 954 (100968 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 948 (104305 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1110 (183335 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1165 (108244 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1108 (114999 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1188 (104221 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1154 (122146 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1118 (106377 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1427 (105644 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1164 (108097 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 950 (110496 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1429 (120292 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1389 (113254 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1389 (105081 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1422 (137034 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1059 (208809 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1864 (126805 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1429 (1042446 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1430 (506911 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1430 (175361 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1118 (109278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1430 (110082 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1429 (110333 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1797 (114142 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 948 (164344 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 947 (174711 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1420 (104406 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1106 (139604 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1440 (104347 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1430 (314435 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1429 (589598 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1105 (102703 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1319 (4174634 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1319 (179827 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 4, first atom 0 (305270 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 5, first atom 951 (224198 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 6, first atom 162 (114459 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 7, first atom 222 (126974 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 8, first atom 506 (145153 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 952 (201949 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 2 (103889 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 1018 (184301 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 979 (130034 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 952 (1721873 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 952 (191609 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1000 (161126 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 954 (158429 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 954 (145357 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 951 (140000 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 952 (338671 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 954 (445997 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1068 (141650 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 954 (274296 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1014 (126506 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 961 (245125 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1123 (102025 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1394 (114941 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 961 (100503 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1161 (122447 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1171 (104452 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 961 (234798 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 961 (125584 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1162 (277200 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1066 (265751 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1053 (200465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1168 (109130 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1436 (100599 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1540 (235728 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1114 (324026 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1114 (106964 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1426 (137747 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1060 (119133 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 961 (150626 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 47, first atom 1114 (209430 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1399 (107447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1399 (100839 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1466 (102359 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1425 (102353 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1410 (132323 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1412 (195773 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1436 (108344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1435 (160102 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.03 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6198 / 6233 solvent mols in 401 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44953 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 982 (178818 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1367 (120955 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.61 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6131 / 6186 solvent mols in 398 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44185 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.61 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6131 / 6186 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44262 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1476 (107024 -> 100000)
+Warn: 159 atom(s) hit accel clamp on step 9, first atom 0 (304188 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 10, first atom 940 (228065 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 11, first atom 162 (165722 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 12, first atom 222 (114335 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 13, first atom 940 (842019 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 940 (577939 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 988 (127844 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 940 (108168 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1001 (129500 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 940 (468899 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 940 (139849 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 222 (202879 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 940 (510656 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 940 (257039 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 944 (135010 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 944 (151891 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 944 (238917 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 1053 (177871 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1144 (179724 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 943 (198389 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 943 (100530 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 950 (150644 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1095 (103588 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1375 (210084 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1017 (104940 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1098 (113372 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 950 (151010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1102 (126062 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1152 (173940 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1017 (130952 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1110 (100772 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 944 (106926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1017 (109911 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1416 (107604 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1416 (490135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1155 (126743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1155 (106602 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1380 (100101 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1151 (134359 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1384 (132929 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1151 (100406 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1380 (121511 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1099 (119564 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1403 (260853 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 950 (140721 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 1151 (134904 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1417 (101404 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1416 (109725 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1144 (297714 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1501 (158980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1265 (100760 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 9, first atom 0 (304243 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 10, first atom 940 (143186 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 11, first atom 162 (126787 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 12, first atom 12 (146413 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 13, first atom 487 (115581 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 940 (258693 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 950 (231354 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 1006 (392616 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 988 (102164 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 940 (164725 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 1006 (130445 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 940 (540703 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 940 (556943 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 954 (154233 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1053 (203165 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1017 (135380 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 950 (108698 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1052 (160630 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1151 (134124 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 950 (106254 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1102 (184418 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1083 (112779 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1098 (389504 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 950 (108122 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1402 (211339 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 950 (404546 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 950 (217992 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1399 (159628 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 950 (113070 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1002 (242587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1050 (178179 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1656 (193256 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1840 (102051 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1405 (174307 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1407 (164659 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 950 (127326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1415 (111217 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1828 (112848 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1406 (221979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1414 (128503 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1399 (102814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1399 (112874 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1407 (127312 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1404 (155461 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 74, first atom 1099 (144775 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1404 (106742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 101, first atom 1097 (100845 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1485 (102575 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 5, first atom 0 (305410 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 6, first atom 940 (283578 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 7, first atom 499 (115930 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 8, first atom 222 (114849 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 499 (123753 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 940 (1005341 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 940 (371789 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 1025 (100199 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 940 (105026 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 940 (686285 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 944 (144947 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 940 (137718 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 941 (164490 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 942 (339091 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 943 (112305 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 944 (123287 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 943 (317305 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 943 (107956 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 943 (2100100 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 943 (1973568 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 943 (517495 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 943 (290049 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 943 (115972 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1413 (121597 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1098 (379127 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1145 (115406 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1102 (186886 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1098 (213828 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1107 (141692 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1110 (107882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1153 (106121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1661 (101427 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1412 (112282 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1417 (144750 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1110 (101686 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1108 (107441 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1102 (112257 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1155 (121832 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1414 (304152 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1414 (184999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1424 (188200 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1429 (110095 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1097 (145821 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1371 (157794 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1097 (149941 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1413 (132950 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1406 (105681 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1181 (180406 -> 100000)
+Warn: 161 atom(s) hit accel clamp on step 12, first atom 0 (302646 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 13, first atom 939 (123506 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 14, first atom 162 (155047 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 15, first atom 12 (110150 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 16, first atom 488 (174017 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 939 (102199 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 951 (253570 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 940 (126531 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 20, first atom 940 (111170 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 1105 (111356 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 22, first atom 1005 (141133 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 23, first atom 940 (290563 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 941 (140529 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 1050 (102430 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 952 (138876 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1051 (149683 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1097 (185948 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 943 (104283 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 30, first atom 949 (335792 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 1097 (2085683 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1097 (560020 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1096 (2105862 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1096 (1037711 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1092 (945528 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 1092 (322783 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1101 (143830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1101 (191723 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 949 (218005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1842 (109026 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1144 (120016 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1098 (102873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1409 (530414 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1097 (100018 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1240 (120476 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1101 (236348 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1430 (101713 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1407 (129726 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1097 (107456 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1101 (122241 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 1399 (274009 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1366 (139547 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1366 (114793 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 942 (112179 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1144 (318668 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1263 (172212 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1144 (103961 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1263 (103543 -> 100000)
+Warn: 154 atom(s) hit accel clamp on step 6, first atom 0 (305404 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 7, first atom 940 (201419 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 499 (123974 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 9, first atom 488 (142586 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 10, first atom 499 (152321 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 940 (664949 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 940 (198947 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 475 (124343 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 940 (127913 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 940 (169993 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 940 (162324 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 940 (499250 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 940 (183425 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 988 (160281 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 940 (179469 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 944 (135814 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 943 (117724 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 940 (511817 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1053 (148934 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1417 (181244 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 943 (239545 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1414 (109197 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 943 (121782 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 980 (105896 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1151 (141056 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1418 (397464 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1053 (126798 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 943 (179834 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 496 (104524 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1417 (109971 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1414 (104019 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1421 (104199 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1417 (143421 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1414 (145810 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1109 (104049 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1107 (132750 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1841 (118358 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1107 (105249 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1432 (158497 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1404 (116446 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1417 (123434 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1404 (103145 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1109 (100213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1429 (148953 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 971 (120488 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 1405 (281473 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1405 (227554 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1429 (115514 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1405 (130066 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1842 (249417 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1371 (107930 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1420 (202285 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1408 (134035 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1405 (146797 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1417 (194691 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1417 (433950 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1418 (108783 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1417 (157228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1091 (155824 -> 100000)
+Warn: 154 atom(s) hit accel clamp on step 9, first atom 112 (301958 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 10, first atom 973 (108640 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 11, first atom 491 (295169 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 486 (150735 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 13, first atom 497 (109004 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 14, first atom 982 (122476 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 15, first atom 1000 (160663 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1045 (103887 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 994 (261788 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 914 (107943 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 994 (154589 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 982 (159362 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1138 (139356 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1147 (189566 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1067 (189155 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1405 (112649 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1043 (102157 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1000 (104006 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1146 (100712 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1138 (120113 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1066 (131533 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1418 (122915 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1150 (119949 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1149 (103681 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1139 (203357 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1184 (142260 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1147 (128098 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1398 (700890 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1345 (128871 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1365 (129376 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 1091 (103979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1087 (129057 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1406 (133856 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1397 (214739 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1407 (427999 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1364 (102224 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1409 (127277 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1364 (109792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1364 (134103 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1409 (116131 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1400 (109249 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1364 (115411 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1365 (302192 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1042 (107675 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1407 (109837 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1091 (155742 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 9, first atom 112 (301016 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 10, first atom 973 (115150 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 11, first atom 491 (427009 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 12, first atom 220 (111590 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 13, first atom 982 (168876 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 995 (253727 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 982 (167254 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1000 (404651 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 995 (180977 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 982 (182376 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 982 (243709 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 220 (157036 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 995 (176377 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 982 (162951 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1147 (275112 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1047 (277844 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1158 (158358 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 1047 (140701 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1153 (153568 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1047 (104263 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1147 (271761 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1147 (194199 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1149 (217126 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1411 (115626 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 995 (139716 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1513 (104543 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1183 (105529 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 996 (111263 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1145 (183857 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1369 (174641 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1087 (175783 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1145 (103432 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1146 (144800 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 993 (134435 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1149 (120959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1138 (134059 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1149 (127361 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1138 (105151 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1091 (103650 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1149 (113233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1836 (106283 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1364 (107312 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1406 (161373 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1149 (148716 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1365 (140846 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1407 (100699 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1407 (210384 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1589 (149763 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 12, first atom 0 (303106 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 13, first atom 942 (204591 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 14, first atom 162 (146358 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 15, first atom 488 (151556 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 16, first atom 499 (126995 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 17, first atom 942 (514445 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 954 (209469 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 19, first atom 942 (112790 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 943 (232262 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1085 (108611 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 1003 (443876 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 23, first atom 943 (158099 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 943 (301921 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1003 (178571 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 955 (223962 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 955 (137687 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1100 (139026 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 1146 (105031 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 952 (103135 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 1085 (100538 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 952 (103719 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1085 (163386 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 945 (351348 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1099 (111917 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1099 (146696 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1414 (194573 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 38, first atom 946 (101641 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 952 (123451 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1019 (113555 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1844 (211548 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 952 (167043 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1820 (248099 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 952 (207450 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1416 (108709 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1417 (112576 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1656 (111881 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 955 (152961 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 954 (100822 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.01 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6196 / 6232 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40139 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1329 (100146 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1367 (122642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1367 (104109 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.59 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6185 solvent mols in 361 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38880 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.59 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6185 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39091 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1322 (189293 -> 100000)
+Warn: 156 atom(s) hit accel clamp on step 5, first atom 0 (305671 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 6, first atom 942 (232233 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 7, first atom 493 (483519 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 114 (100544 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 499 (131598 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 942 (1957022 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 942 (202983 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 943 (201045 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 954 (252447 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 942 (926032 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 942 (147504 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 943 (224593 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 953 (114813 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1010 (156762 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 945 (140806 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1028 (103196 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 945 (193739 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1405 (104767 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 942 (455938 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 945 (927060 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1054 (231869 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 942 (208959 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1417 (144868 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1418 (319674 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1668 (108964 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 952 (126318 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1004 (106736 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1416 (171651 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1004 (137926 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1101 (111655 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1095 (111125 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1086 (110199 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1054 (151976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1105 (106400 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1852 (104386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1418 (146807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1010 (100662 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1419 (145411 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 955 (105369 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1373 (217390 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1849 (263736 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1101 (110720 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1144 (224760 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 1, first atom 0 (304888 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 2, first atom 940 (281307 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 3, first atom 162 (171562 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 4, first atom 488 (137264 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 499 (116251 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 940 (1928666 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 7, first atom 163 (116286 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 1006 (111131 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 940 (116094 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 940 (123657 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 944 (137590 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 979 (116651 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 943 (245283 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 943 (132256 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 942 (146016 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 942 (467531 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 942 (290472 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1083 (109787 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1102 (223477 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 950 (131918 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 950 (105635 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1102 (113637 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 950 (164670 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1098 (122718 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1152 (227227 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1406 (178764 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1406 (672123 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1000 (131024 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1407 (706783 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1407 (164031 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1418 (125393 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1473 (117222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1411 (103701 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1096 (132791 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1408 (113234 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1412 (106214 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1408 (224693 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1417 (572258 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1102 (112700 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1418 (164697 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1407 (160853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1465 (126069 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1848 (123972 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1408 (178959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1847 (152332 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1525 (127120 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1372 (338201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1475 (110176 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1371 (543037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1424 (107721 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1409 (103757 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1371 (129642 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1404 (154878 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1417 (103807 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1144 (230645 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 1, first atom 0 (304789 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 2, first atom 940 (294117 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 3, first atom 162 (172021 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 4, first atom 488 (137328 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 5, first atom 499 (125049 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 940 (2210994 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 7, first atom 940 (227422 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 8, first atom 1025 (121030 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 9, first atom 940 (112506 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 944 (141795 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 944 (136051 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 979 (115450 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 943 (468285 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 943 (313333 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1006 (276423 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 942 (146416 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 944 (159578 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 951 (107297 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 945 (105004 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 944 (111652 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1102 (187422 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 950 (136033 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 950 (113778 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 944 (991593 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 946 (112983 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1412 (153816 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1429 (189647 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1097 (107185 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1098 (179127 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1372 (129662 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1353 (173486 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 944 (226469 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1465 (194172 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1053 (101837 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 943 (126805 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1471 (100265 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1465 (124931 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1475 (102710 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1465 (147599 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1404 (142664 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1097 (108632 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1404 (346157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1475 (139292 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1475 (104398 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1372 (118770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1371 (334247 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1097 (108628 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1097 (142378 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1097 (137415 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1104 (127833 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1322 (101440 -> 100000)
+Warn: 158 atom(s) hit accel clamp on step 5, first atom 0 (304979 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 6, first atom 942 (218413 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 7, first atom 493 (111441 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 222 (117818 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 499 (143446 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 0 (116978 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 942 (181032 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 1008 (116429 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 942 (104505 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 942 (120452 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 942 (239899 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 942 (389016 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 942 (115425 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 953 (219991 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 942 (195249 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 946 (284957 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 946 (100107 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 946 (263216 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1148 (170932 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1131 (126183 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1100 (145466 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1008 (144933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1429 (140484 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1104 (150994 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1378 (135464 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1416 (190805 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1853 (107587 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1100 (245037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 952 (104970 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1382 (108282 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1426 (111580 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1382 (207460 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 947 (151097 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 947 (147455 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1111 (115245 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1430 (101386 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1418 (123034 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1418 (142097 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1382 (134049 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 945 (103163 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1010 (125660 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1378 (160332 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1418 (169265 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1382 (266033 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1408 (281189 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1430 (127276 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1849 (122753 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 14, first atom 0 (304042 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 15, first atom 940 (131713 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 16, first atom 737 (128935 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 17, first atom 12 (135996 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 18, first atom 940 (630298 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 19, first atom 940 (920269 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 1109 (108149 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 21, first atom 941 (120143 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 22, first atom 952 (325672 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 23, first atom 678 (172864 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 24, first atom 941 (118755 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 222 (146936 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 1132 (133950 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1147 (105562 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 28, first atom 944 (105285 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 942 (179158 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 942 (156431 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 31, first atom 1101 (137041 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1102 (115563 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 33, first atom 950 (366079 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1101 (313084 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1301 (122297 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 1156 (131957 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 37, first atom 1096 (130860 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1154 (142229 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 39, first atom 1101 (104824 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1154 (138035 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1155 (809123 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1475 (129665 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1155 (198582 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1155 (282556 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1155 (117266 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1155 (108289 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1415 (102752 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1420 (172327 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1478 (133360 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1663 (800930 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1420 (131508 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1481 (103019 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1663 (137314 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1476 (131178 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 56, first atom 1419 (136439 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1481 (1432894 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1659 (213851 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1478 (207514 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1475 (122391 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1374 (104074 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1849 (121783 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1650 (102420 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1661 (142626 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1665 (114565 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1278 (2586878 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1278 (127998 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 1278 (341755 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1278 (155936 -> 100000)
+Warn: 164 atom(s) hit accel clamp on step 4, first atom 0 (305013 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 5, first atom 941 (278222 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 6, first atom 162 (121799 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 222 (100191 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 508 (102318 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 9, first atom 941 (2039791 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 941 (260246 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 1026 (116689 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 942 (155344 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 945 (115930 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 945 (120204 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 943 (208038 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 942 (388906 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 942 (239687 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 945 (110331 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1053 (113761 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 944 (107711 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1101 (137696 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 944 (145598 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 943 (121495 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 944 (285073 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1103 (122608 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1109 (133240 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1135 (126105 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1417 (210268 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1146 (123334 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1109 (160316 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1099 (583553 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1103 (105564 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1099 (103053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 954 (101331 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1094 (103166 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1409 (117757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1099 (121655 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1417 (119226 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1418 (113028 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1849 (173351 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1111 (165555 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1156 (165979 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1417 (173061 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1103 (108603 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1408 (142861 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1353 (121546 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1098 (109694 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1414 (102087 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1406 (104779 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1372 (126558 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1094 (116584 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1417 (118554 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1371 (245737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1481 (138581 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1054 (101885 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 947 (100442 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.01 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6195 / 6233 solvent mols in 406 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44854 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 984 (187198 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1369 (100304 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.59 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6128 / 6185 solvent mols in 395 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43960 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.59 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6128 / 6185 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43956 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1146 (299285 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1509 (138820 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1265 (110263 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 5, first atom 0 (304828 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 6, first atom 942 (183740 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 7, first atom 162 (100729 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 8, first atom 488 (135255 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 499 (137536 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 10, first atom 952 (552541 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 990 (119439 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 943 (292594 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 990 (103291 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 946 (138904 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 946 (143564 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 990 (122112 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 990 (101993 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 953 (220846 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 946 (670710 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 946 (114612 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1011 (154646 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1011 (123759 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1108 (117526 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1101 (123317 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 946 (249601 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 946 (132886 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1101 (101455 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1008 (144592 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1110 (167684 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1100 (158780 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1136 (100637 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1333 (118764 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 33, first atom 1101 (126222 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1136 (147625 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 952 (146768 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 952 (110503 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 947 (124692 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1409 (168229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1406 (105495 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1100 (100513 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1419 (163513 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1467 (193579 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1406 (138833 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1467 (112641 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1319 (112071 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1469 (134135 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1146 (310247 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1509 (130145 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1265 (100495 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 5, first atom 0 (305160 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 6, first atom 942 (188564 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 7, first atom 493 (314749 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 8, first atom 488 (134075 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 9, first atom 499 (144255 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 10, first atom 952 (352010 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 990 (140113 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 943 (216997 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 969 (110578 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 946 (130182 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 946 (163234 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 1054 (128385 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 946 (2092616 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 946 (187698 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 946 (128985 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1008 (150934 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 946 (321369 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 945 (122920 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1008 (130106 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 942 (122525 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 952 (162829 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 1133 (111728 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1002 (117354 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1419 (448629 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 952 (100068 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1054 (132319 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 952 (108659 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1379 (120002 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1161 (111377 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 945 (241864 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1095 (105184 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1109 (108552 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1409 (215027 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1100 (233878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1147 (131475 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1383 (108243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1147 (206301 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1008 (113190 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1479 (209979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1008 (108260 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 952 (161079 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1387 (146134 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1387 (128749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1416 (137064 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1419 (168789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1378 (108380 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1485 (579558 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1102 (141295 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1280 (720881 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1475 (149433 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1297 (102815 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 3, first atom 0 (305105 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 4, first atom 943 (209456 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 5, first atom 162 (124313 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 222 (116904 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 7, first atom 499 (142312 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 953 (406386 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 991 (107100 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 944 (380888 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 991 (117395 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 947 (139668 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 947 (135097 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 974 (110848 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 946 (391955 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 946 (767184 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1009 (111026 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 947 (542613 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 947 (102045 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1055 (125469 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1102 (214765 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1156 (336198 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1056 (135401 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1105 (170025 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1111 (130364 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1103 (116238 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1148 (165196 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1056 (219281 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1056 (277644 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1431 (564594 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1410 (188823 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1410 (315682 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1096 (172104 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1409 (178535 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1056 (274994 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1056 (153445 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1103 (134350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1103 (241603 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1103 (124130 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1420 (704388 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 1420 (426657 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 1423 (575750 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1423 (858831 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1421 (148853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1469 (103189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1839 (136957 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1101 (198969 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1422 (108175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1839 (141415 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1839 (107929 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1839 (106931 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1490 (100049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1431 (130689 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1034 (202615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1485 (133114 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1307 (103836 -> 100000)
+Warn: 145 atom(s) hit accel clamp on step 3, first atom 0 (305052 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 4, first atom 946 (216146 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 165 (109783 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 6, first atom 225 (106756 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 7, first atom 502 (135869 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 956 (320623 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 1114 (115546 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 947 (457101 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 947 (171452 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 950 (137715 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 948 (128467 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 947 (102481 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 948 (130927 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 949 (1490787 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 949 (116228 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 546 (114110 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 947 (138915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 949 (106901 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1112 (184745 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 950 (335558 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1121 (316887 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1115 (254303 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1111 (121721 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 548 (131045 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1158 (292595 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1159 (108701 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1167 (103305 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1428 (204755 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 1428 (413384 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 32, first atom 1159 (162578 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 947 (103450 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1476 (325674 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1109 (118466 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 949 (318261 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 956 (132988 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 956 (182617 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1123 (108067 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1115 (109564 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1480 (151385 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1470 (177919 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1429 (210425 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1430 (111461 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1482 (144556 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 46, first atom 1429 (137653 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1429 (123108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1482 (121742 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1489 (107912 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1476 (201389 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1477 (123283 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1429 (105067 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1477 (167866 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1490 (146697 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1168 (144562 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1477 (150861 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1106 (129771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1489 (111874 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1477 (945562 -> 100000)
+Warn: 167 atom(s) hit accel clamp on step 15, first atom 0 (305037 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 16, first atom 1 (242390 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 17, first atom 1 (114896 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 18, first atom 490 (132220 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 19, first atom 944 (757746 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 20, first atom 944 (118486 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 21, first atom 1107 (150609 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 22, first atom 1040 (131302 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 23, first atom 956 (145816 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 24, first atom 944 (121655 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 25, first atom 954 (115059 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 1120 (134755 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 27, first atom 954 (168652 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 954 (104346 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 29, first atom 1040 (102574 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 947 (104243 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 31, first atom 948 (299046 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1118 (142276 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 33, first atom 954 (250677 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 954 (180374 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 955 (245047 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 955 (177838 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1331 (271993 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1331 (125922 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 39, first atom 1103 (258931 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 955 (141704 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1484 (197737 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1107 (109045 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1327 (102280 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1485 (168327 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1117 (117265 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1673 (130550 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 47, first atom 1117 (107584 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1120 (130699 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1380 (100320 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 947 (161039 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1493 (130882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1380 (188637 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 56, first atom 1380 (112767 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1165 (103241 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 954 (171390 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1156 (107124 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1487 (118856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1164 (119947 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1162 (105306 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1671 (141239 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1333 (250312 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 8, first atom 0 (304540 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 9, first atom 942 (158833 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 10, first atom 499 (130704 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 11, first atom 222 (135337 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 12, first atom 499 (103055 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 1002 (143611 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 14, first atom 545 (138582 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 943 (202597 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 1008 (613653 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 954 (168401 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 990 (302608 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1003 (102648 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 946 (143822 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 990 (110503 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 22, first atom 946 (142566 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1104 (201779 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 946 (518849 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1303 (122673 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1264 (117558 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 944 (123536 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 945 (114853 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1412 (114322 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1318 (175158 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1055 (206524 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1421 (143863 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1166 (100986 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1055 (145351 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 35, first atom 1100 (856759 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1100 (270474 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1155 (124574 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 946 (426486 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1471 (100086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1166 (127366 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1153 (127139 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 1476 (179464 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1470 (115470 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1480 (425945 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1480 (101460 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1468 (145184 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1099 (111149 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1156 (183932 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1099 (114357 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 55, first atom 1479 (100550 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1479 (123566 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1479 (393780 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1479 (224377 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1468 (168812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1468 (104824 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1853 (143699 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1469 (125712 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1483 (119350 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 73, first atom 1468 (372471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1481 (118588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1479 (109466 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.01 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6196 / 6233 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39688 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 984 (100481 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1370 (118028 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.59 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6185 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38600 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.59 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6185 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40615 ms
+Warn: 175 atom(s) hit accel clamp on step 15, first atom 0 (303569 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 16, first atom 228 (187389 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 17, first atom 164 (103484 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 18, first atom 224 (308399 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 19, first atom 547 (137868 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 20, first atom 944 (325607 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 21, first atom 944 (165205 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 22, first atom 944 (336282 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 23, first atom 944 (163810 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 24, first atom 944 (194377 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 25, first atom 944 (506064 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 26, first atom 944 (599735 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 944 (349902 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 28, first atom 1416 (234603 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 29, first atom 559 (186531 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 559 (176445 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 31, first atom 948 (143355 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1305 (142313 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1165 (124829 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 954 (243685 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1161 (873412 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1161 (420996 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1427 (235828 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 1119 (103470 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 39, first atom 954 (150229 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 954 (164407 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 1489 (240512 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 42, first atom 954 (166662 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 954 (110123 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1387 (136391 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1489 (344816 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1489 (138310 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1439 (126324 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 48, first atom 1110 (106274 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1109 (101192 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1117 (114941 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1390 (142621 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1155 (117367 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1491 (108360 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1490 (2114448 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 56, first atom 1390 (101161 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 1155 (106460 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1488 (587651 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1155 (165947 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1675 (144547 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1163 (101015 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1494 (187678 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1489 (121369 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1670 (101763 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1334 (202582 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1386 (103668 -> 100000)
+Warn: 179 atom(s) hit accel clamp on step 7, first atom 0 (305060 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 8, first atom 942 (216742 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 9, first atom 499 (102918 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 10, first atom 222 (138389 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 11, first atom 508 (116140 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 942 (730775 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 943 (204429 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 952 (110566 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 1008 (402776 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 946 (149418 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 946 (142733 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 954 (126992 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 946 (119480 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 946 (284722 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1146 (112858 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 946 (322356 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1100 (190989 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1104 (116781 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1409 (111024 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 26, first atom 945 (454240 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1152 (110199 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1002 (261555 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 945 (156663 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1002 (118868 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1147 (253752 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1122 (158138 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 33, first atom 1103 (129345 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1100 (106349 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1100 (202970 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1109 (131138 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1100 (112073 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1111 (236825 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1111 (123704 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 952 (162913 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1104 (120207 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1101 (110338 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 952 (128517 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1104 (239599 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 45, first atom 945 (283601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1052 (128051 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1533 (107499 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 952 (103684 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 945 (174060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1192 (117048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1101 (125634 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1409 (224692 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1431 (115883 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1409 (103694 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1101 (126915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1858 (102145 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1485 (111559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1234 (306883 -> 100000)
+Warn: 180 atom(s) hit accel clamp on step 1, first atom 0 (304803 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 2, first atom 939 (273110 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 162 (170524 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 222 (111468 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 5, first atom 496 (130094 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 939 (367384 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 163 (102839 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 1005 (100024 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 9, first atom 966 (126705 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 943 (152594 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 943 (138842 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 939 (123630 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 942 (729979 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 942 (683754 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1108 (153614 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1000 (427004 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1052 (1309318 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1052 (2858600 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1052 (526298 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 949 (150810 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 949 (106779 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 939 (182151 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 939 (128439 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1097 (109219 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1096 (170903 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1144 (121379 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1413 (100229 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1101 (260937 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1152 (137123 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1154 (100184 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1046 (110406 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1153 (101077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1412 (111139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1459 (306490 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 949 (113699 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1153 (103329 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1153 (300216 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1421 (157178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1097 (117394 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1423 (135604 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1097 (111272 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1398 (180836 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1097 (142935 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1412 (145552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1097 (164609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1413 (146387 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1097 (190025 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1476 (183547 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1476 (115681 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1472 (660937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1478 (542396 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1420 (127755 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1470 (112214 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1154 (172177 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1472 (193458 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1154 (119504 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1472 (476124 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1419 (117564 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1093 (141993 -> 100000)
+Warn: 173 atom(s) hit accel clamp on step 8, first atom 112 (303075 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 9, first atom 984 (150271 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 10, first atom 497 (161852 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 11, first atom 220 (155876 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 12, first atom 497 (142627 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 13, first atom 984 (128280 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 1002 (163863 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1047 (110243 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 16, first atom 996 (213875 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 984 (104338 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 18, first atom 996 (113945 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 491 (217594 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1151 (116872 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 21, first atom 1144 (107749 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 984 (102322 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1013 (117060 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1150 (162902 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1291 (535356 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1002 (139055 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1151 (120043 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1377 (109907 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 29, first atom 1079 (108227 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1068 (107328 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1377 (107105 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1079 (109777 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1186 (204787 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 1140 (106598 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1414 (203229 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1381 (101149 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 985 (137723 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 38, first atom 1013 (112416 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1461 (208231 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1473 (218221 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 995 (101323 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 42, first atom 1148 (151972 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1403 (108445 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1463 (124857 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1461 (169013 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1410 (146921 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1400 (406010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1402 (170006 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1367 (103597 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1400 (385748 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1400 (108212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1400 (104237 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1410 (143654 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1151 (100866 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1410 (111230 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1148 (126307 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1002 (107847 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 78, first atom 1471 (106727 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1411 (100864 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 545 (259911 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1489 (211805 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1269 (112691 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 3, first atom 1269 (106954 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 4, first atom 0 (305229 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 5, first atom 944 (218106 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 6, first atom 162 (126452 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 7, first atom 488 (135754 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 8, first atom 499 (146967 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 944 (333783 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 944 (113663 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1010 (280030 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 992 (124145 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 948 (158902 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 948 (128170 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 992 (204653 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 948 (126742 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 944 (126883 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1077 (158513 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 948 (288878 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1106 (198101 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1102 (193825 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 947 (475644 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1112 (107517 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 947 (397156 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1029 (113506 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1151 (104253 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1106 (215041 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1029 (114839 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1006 (109596 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1102 (127857 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1410 (251175 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1102 (590949 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1044 (108525 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1051 (140807 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1410 (2082748 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1417 (160458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1417 (143279 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1012 (102916 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 948 (129484 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1416 (127158 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1101 (103193 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1853 (259046 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1408 (100469 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1412 (192390 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1044 (138580 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.98 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6195 / 6232 solvent mols in 418 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45416 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1157 (141863 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1339 (117844 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.56 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6127 / 6184 solvent mols in 402 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44521 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.56 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6127 / 6184 solvent mols in 410 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44177 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1101 (109329 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 9, first atom 51 (121301 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 10, first atom 977 (132413 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 11, first atom 493 (420517 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 12, first atom 222 (166638 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 13, first atom 499 (102340 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 14, first atom 986 (123750 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 15, first atom 997 (155634 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 16, first atom 1010 (115428 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 998 (142747 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1158 (190105 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 1155 (181698 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 986 (106944 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 493 (204893 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1158 (424831 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 23, first atom 997 (195346 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1168 (104350 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 1266 (389561 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1056 (202964 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 27, first atom 1056 (209520 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1322 (105575 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1409 (102972 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1412 (105865 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1010 (105908 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1004 (144526 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1360 (113634 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 34, first atom 1158 (207145 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1057 (110366 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1385 (142450 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 37, first atom 1149 (113878 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 987 (107528 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1512 (106330 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1097 (128237 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1149 (208547 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1512 (303251 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1056 (451469 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1012 (121240 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1424 (224786 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1420 (127446 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1424 (143861 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1433 (108386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1469 (254729 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1157 (407508 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1157 (184610 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1268 (123567 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1851 (264838 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1433 (104419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1852 (121942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1480 (125076 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1469 (151502 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1376 (229778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1421 (100387 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1375 (118107 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1375 (105432 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1052 (191308 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1159 (119429 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1469 (208213 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1485 (127265 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1659 (102016 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1410 (109301 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1469 (122782 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1242 (355344 -> 100000)
+Warn: 182 atom(s) hit accel clamp on step 1, first atom 0 (304791 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 941 (266833 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 3, first atom 164 (171861 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 4, first atom 224 (110822 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 5, first atom 498 (117798 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 941 (226495 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 7, first atom 165 (113784 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 941 (119301 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 941 (108517 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 941 (135716 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 941 (107474 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 941 (128953 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 941 (1043100 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 944 (1295373 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 943 (115812 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 1013 (201701 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 945 (200331 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 944 (184824 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 944 (925329 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 944 (308174 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 944 (322990 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1109 (185690 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 945 (101098 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 553 (114953 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1109 (117477 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1105 (111584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1478 (114134 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1428 (134037 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1374 (197928 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1412 (101517 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1141 (102404 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 951 (106608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1103 (104830 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1104 (108399 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1490 (1092965 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 951 (104797 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1419 (142413 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1055 (106387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1419 (162094 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1419 (126622 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1105 (140001 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1408 (104292 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1479 (118750 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1481 (117861 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1479 (390295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1479 (158878 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1104 (102128 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1420 (149278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1420 (196037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1407 (108552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1055 (111548 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1490 (100950 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1480 (253695 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1342 (285260 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1378 (119417 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 7, first atom 0 (304742 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 8, first atom 944 (214724 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 9, first atom 164 (106946 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 10, first atom 224 (132233 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 11, first atom 510 (107852 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 944 (168994 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 547 (195320 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 1016 (289265 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 992 (107228 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 948 (135254 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 546 (113508 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 945 (108844 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 946 (142774 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 944 (101442 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 21, first atom 948 (128998 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 948 (131592 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 947 (113569 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1019 (110199 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 947 (1078186 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1060 (102224 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1060 (116611 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1422 (111347 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1479 (332728 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 947 (161040 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1062 (234591 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 32, first atom 1155 (890915 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1063 (101586 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1154 (105003 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1488 (215890 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1501 (104814 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1488 (106694 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1428 (136445 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1421 (146968 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1110 (105719 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1480 (365578 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1488 (161079 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1496 (107749 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 948 (213750 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1060 (144913 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1261 (108887 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 49, first atom 949 (147239 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1161 (108031 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1121 (124144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1545 (101598 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1109 (130742 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 947 (126862 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1490 (104609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1488 (140782 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1501 (139802 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1342 (288359 -> 100000)
+Warn: 179 atom(s) hit accel clamp on step 7, first atom 0 (305212 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 8, first atom 505 (104100 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 9, first atom 501 (124765 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 10, first atom 224 (112213 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 11, first atom 501 (138611 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 944 (183902 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 944 (117518 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 944 (134871 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 946 (245548 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 946 (154055 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 948 (101923 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 992 (121894 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 946 (105867 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 944 (121752 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 948 (236878 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 22, first atom 559 (181675 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 948 (102551 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1110 (134628 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1109 (111392 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 26, first atom 947 (2097614 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 947 (2086635 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1093 (106440 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1112 (216189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1480 (120696 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1112 (107958 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1439 (294893 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1161 (103757 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1112 (146292 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 993 (124643 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1495 (366694 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 949 (219117 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 950 (145146 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1421 (189291 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1109 (355712 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1063 (145665 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1504 (327410 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1165 (143654 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1491 (177135 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1491 (232109 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1668 (134159 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1424 (153035 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 1480 (142493 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1480 (182037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1480 (127213 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 1271 (204702 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1478 (163097 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1477 (134713 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1477 (217496 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1497 (107437 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 949 (117860 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 947 (115969 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1860 (103054 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1101 (100355 -> 100000)
+Warn: 175 atom(s) hit accel clamp on step 9, first atom 51 (101415 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 10, first atom 977 (115127 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 11, first atom 499 (134421 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 12, first atom 222 (146299 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 13, first atom 499 (132562 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 986 (105586 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 15, first atom 997 (150444 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 1010 (220405 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 1010 (259414 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 997 (211746 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 997 (157675 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 997 (177021 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 997 (200238 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 997 (155442 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 23, first atom 997 (134521 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 997 (179629 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1299 (106701 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 1056 (123493 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1274 (104403 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1375 (138311 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1269 (112336 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1429 (105176 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1412 (171695 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1194 (108109 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1053 (100126 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1429 (169874 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1155 (108507 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 1376 (122668 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1433 (294272 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1433 (160985 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1469 (103645 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 40, first atom 1412 (224854 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1433 (186196 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1433 (102200 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 43, first atom 1053 (121118 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1156 (122196 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1421 (129221 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1469 (138077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1396 (103833 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1482 (102886 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1488 (165873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1853 (108317 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1193 (245420 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1851 (155133 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1852 (113661 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1421 (107904 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1485 (108171 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1853 (109778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1051 (119487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1421 (107343 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 14, first atom 0 (303396 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 15, first atom 945 (289484 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 16, first atom 949 (164632 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 17, first atom 225 (120215 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 18, first atom 548 (128928 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 19, first atom 945 (307745 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 20, first atom 1010 (152694 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 21, first atom 945 (106102 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 955 (125727 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 23, first atom 1168 (217382 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 24, first atom 947 (138922 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 25, first atom 945 (110343 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1158 (103838 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 945 (138858 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 28, first atom 945 (119342 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 29, first atom 948 (430184 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1277 (102998 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 1169 (113418 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 949 (114342 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1276 (217579 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 34, first atom 1160 (115507 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 955 (130012 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 36, first atom 1335 (122314 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 37, first atom 1107 (110070 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 38, first atom 1068 (242994 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1068 (467219 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1370 (105459 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1489 (486161 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1274 (102458 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1278 (162739 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1406 (183531 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1481 (527859 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1481 (132606 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1443 (123395 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1419 (101425 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1391 (147499 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1169 (105856 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1498 (148733 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1423 (122541 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1205 (118220 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1485 (226952 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1419 (197173 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 58, first atom 1165 (134390 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1165 (196031 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1165 (171364 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1480 (105772 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1491 (115242 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1353 (105100 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1376 (148435 -> 100000)
+Warn: 171 atom(s) hit accel clamp on step 7, first atom 0 (305267 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 8, first atom 947 (253395 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 9, first atom 504 (151992 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 224 (141842 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 11, first atom 504 (143734 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 947 (168387 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 947 (148146 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 1019 (159429 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 995 (118404 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 949 (138011 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 947 (126606 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1110 (103552 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 950 (148050 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 951 (132032 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 951 (657387 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 951 (266008 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 951 (160591 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 951 (111914 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1329 (102570 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 957 (201844 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 957 (177903 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 951 (114531 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1011 (103656 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1121 (127396 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1008 (104161 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1065 (163753 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1164 (126974 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1142 (156725 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 996 (135812 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1332 (106051 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1008 (207766 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1008 (113144 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 951 (117746 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1158 (121451 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1447 (182064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1436 (141701 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1009 (110769 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1120 (108891 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1436 (220292 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 957 (270151 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1505 (107537 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 957 (119198 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.06 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6196 / 6234 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39601 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 986 (128316 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1372 (151310 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.64 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6187 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39442 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.64 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6187 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39218 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1061 (103869 -> 100000)
+Warn: 182 atom(s) hit accel clamp on step 4, first atom 0 (305305 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 5, first atom 943 (253350 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 6, first atom 494 (141856 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 7, first atom 223 (108299 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 8, first atom 500 (143803 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 9, first atom 943 (645357 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 10, first atom 943 (242939 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 945 (269102 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 945 (873549 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 947 (153103 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 947 (154729 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 946 (184183 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 946 (104092 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 947 (182284 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1161 (104628 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 947 (399355 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1106 (112313 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1106 (163890 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1472 (162539 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 953 (365881 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 953 (165562 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 953 (186598 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 953 (176468 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1106 (188178 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 953 (169934 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 959 (304062 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1106 (152614 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1106 (276627 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1107 (130592 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1473 (103880 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 946 (139865 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1483 (175093 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1105 (102477 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1426 (531425 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1142 (556083 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1142 (168413 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1142 (244636 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1142 (242007 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1425 (112273 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1152 (149822 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1152 (104607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1152 (100995 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1152 (117864 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1423 (103592 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1472 (113299 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1105 (105655 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1483 (113921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1152 (113239 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1186 (105792 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1412 (109246 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1473 (170085 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1412 (107666 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1215 (218270 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 1, first atom 0 (304812 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 2, first atom 939 (268695 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 3, first atom 162 (171989 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 4, first atom 222 (111749 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 5, first atom 496 (127627 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 939 (803260 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 163 (111161 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 941 (232762 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 941 (226355 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 939 (100177 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 943 (143877 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 940 (263131 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 13, first atom 940 (404585 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 14, first atom 943 (150728 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1152 (106371 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 943 (672530 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 994 (102960 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1100 (118246 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 942 (103143 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 942 (148316 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1103 (158252 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 949 (186428 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 942 (248585 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1103 (100568 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1098 (138484 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 955 (416504 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1153 (123459 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1316 (160016 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 1054 (148022 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1152 (102173 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1049 (103206 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 942 (278264 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1111 (110257 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1394 (133271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1414 (245525 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1145 (176214 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1414 (472549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1414 (137556 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1048 (153954 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1423 (119583 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1528 (100357 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1413 (123854 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1263 (102685 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1110 (129645 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1099 (109329 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1099 (171249 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1480 (124250 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1156 (127112 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1156 (111732 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1098 (119506 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1517 (105737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1048 (103199 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 999 (421640 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 999 (135158 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 6, first atom 0 (304917 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 7, first atom 944 (170482 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 8, first atom 164 (110461 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 9, first atom 224 (109808 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 10, first atom 510 (106540 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 944 (302715 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 944 (157199 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 946 (355820 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 14, first atom 944 (351926 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 15, first atom 948 (131642 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 945 (189425 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 945 (230580 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 944 (127008 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1112 (181962 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 948 (219208 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 945 (101087 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1112 (136300 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1108 (286175 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1109 (188697 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 947 (482663 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 947 (195327 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 954 (166528 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 954 (332706 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 955 (119594 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1155 (459969 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 954 (112530 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 32, first atom 1417 (2099317 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1108 (602505 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 954 (104296 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1108 (127686 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1102 (103153 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1488 (133454 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1387 (211309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1387 (318269 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 40, first atom 1417 (170909 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 954 (130736 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1475 (154167 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1443 (115329 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1117 (113227 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1441 (124081 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1428 (101744 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1122 (110989 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 6, first atom 113 (302372 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 7, first atom 989 (150215 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 8, first atom 492 (171711 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 9, first atom 221 (101483 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 10, first atom 498 (114281 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 989 (134366 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 544 (124274 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 1000 (113438 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 1006 (192999 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 989 (118590 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 1016 (111139 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 220 (131261 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1058 (104079 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 19, first atom 1058 (119756 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1060 (107189 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1060 (121790 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1060 (253304 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1060 (291245 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1059 (134390 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1188 (110964 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1411 (160395 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1411 (136173 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1424 (2075947 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1379 (148131 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1159 (166375 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1414 (414270 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1162 (146949 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1162 (133512 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 1162 (274796 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 990 (101131 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1159 (126949 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 37, first atom 1153 (100555 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1162 (146687 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1425 (209607 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1471 (135698 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1162 (107928 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1488 (130533 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1162 (151481 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1411 (125798 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1158 (116726 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1162 (180275 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1162 (187352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1414 (247820 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1412 (211815 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1613 (144573 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1054 (174263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1162 (289869 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1162 (327173 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1436 (115293 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1436 (130549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1436 (101697 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1054 (123024 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1054 (115536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1054 (118457 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1424 (131909 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.06 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6195 / 6234 solvent mols in 399 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45413 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 982 (119723 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1375 (131643 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.64 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6128 / 6187 solvent mols in 401 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44081 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.64 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6128 / 6187 solvent mols in 409 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44037 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1240 (340801 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 1, first atom 0 (304844 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 2, first atom 940 (296356 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 3, first atom 163 (170830 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 4, first atom 223 (112222 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 5, first atom 497 (123319 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 6, first atom 940 (857755 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 7, first atom 131 (111179 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 941 (114499 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 1056 (149541 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 10, first atom 944 (137256 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 941 (109125 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 941 (118238 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 975 (111683 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 995 (112470 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1153 (101370 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1088 (124014 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1158 (111836 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1104 (283461 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 943 (681451 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 943 (166029 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1107 (174377 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 950 (225333 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 943 (155979 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1069 (488593 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 950 (154495 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 956 (161637 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1068 (346303 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1426 (106809 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1151 (140292 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1098 (190923 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1068 (131677 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1068 (100642 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1481 (131260 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1482 (275250 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1510 (133848 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1477 (119049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1139 (103145 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1411 (123218 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1477 (103833 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1484 (236174 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1475 (114386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1426 (106762 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1417 (126759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1158 (154885 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1481 (355879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1372 (116649 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1484 (138159 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1371 (104789 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1482 (138780 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1482 (130822 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1848 (600713 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1848 (122895 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1464 (117676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1848 (107860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1417 (110299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1479 (112040 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1000 (439675 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1000 (122504 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1000 (122540 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 3, first atom 0 (305022 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 4, first atom 945 (319217 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 5, first atom 165 (148645 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 6, first atom 225 (100575 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 7, first atom 502 (142686 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 945 (940165 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 1097 (135408 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 946 (144636 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 989 (129891 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 946 (130045 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 946 (137847 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 972 (108172 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 949 (1184213 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 949 (128586 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 949 (131523 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1335 (158131 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1001 (231792 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 945 (150006 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 949 (138214 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 955 (1489254 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 956 (104099 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 955 (208393 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 956 (943426 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 946 (104411 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 955 (121441 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1112 (114106 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 955 (116836 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 950 (150198 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1160 (134509 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1114 (180388 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1423 (182536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1107 (128639 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 955 (164715 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1432 (103177 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1112 (113586 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1279 (140698 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1112 (100565 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1498 (225749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1423 (115314 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1112 (120771 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1088 (110604 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1112 (192993 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1432 (109253 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1418 (581431 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1111 (184271 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1386 (142448 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1112 (119989 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1418 (122808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1418 (100781 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1508 (104001 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1431 (128332 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1484 (103206 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1862 (104401 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 981 (103744 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 1, first atom 0 (304795 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 2, first atom 946 (288543 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 3, first atom 144 (143529 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 4, first atom 226 (110587 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 503 (116509 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 946 (734791 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 1007 (210754 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 947 (121211 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 1001 (102772 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 947 (102754 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 11, first atom 950 (118571 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 947 (126334 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1065 (168014 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 14, first atom 950 (128335 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1167 (379419 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1065 (179309 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 950 (177038 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1001 (279689 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 946 (154634 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 956 (1298237 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 956 (313928 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 956 (181622 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 956 (134743 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 949 (623383 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 956 (252014 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 962 (157786 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1094 (122373 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 956 (108695 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1168 (172786 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1066 (341600 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1430 (142876 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1423 (132023 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1494 (181154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1490 (120379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1441 (175383 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1480 (178511 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1431 (132527 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1490 (116088 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1420 (130562 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1494 (105752 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1495 (166495 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1430 (115694 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1494 (389017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1061 (133784 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1060 (310156 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1495 (144567 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.17 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6200 / 6238 solvent mols in 404 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45600 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 979 (179017 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1367 (124882 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.74 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44628 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.74 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 388 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39857 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 997 (310321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 997 (102847 -> 100000)
+Warn: 188 atom(s) hit accel clamp on step 3, first atom 0 (305173 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 4, first atom 942 (241715 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 5, first atom 303 (246030 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 6, first atom 225 (100625 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 7, first atom 499 (137828 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 8, first atom 942 (740581 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 9, first atom 986 (114454 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 942 (309731 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 942 (221131 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 495 (170251 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 918 (103872 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 544 (131531 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 493 (128208 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 946 (631594 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 946 (155126 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1085 (108897 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1086 (206312 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 942 (124578 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 943 (106518 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 952 (758575 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 943 (131090 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 952 (162593 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 953 (228436 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 945 (102105 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 494 (154808 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 958 (116338 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1110 (113785 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1140 (117966 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1109 (114138 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1261 (127099 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1085 (101009 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1104 (113397 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1440 (115652 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1471 (114248 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1421 (105304 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1415 (174199 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1421 (981996 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1421 (552955 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1421 (158569 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1109 (270030 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1421 (180171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1422 (387054 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1422 (710571 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1410 (118365 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1470 (177246 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1110 (103289 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1378 (214289 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1420 (308456 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1377 (137919 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1422 (115054 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1205 (120385 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1205 (103780 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 978 (118716 -> 100000)
+Warn: 184 atom(s) hit accel clamp on step 1, first atom 0 (304798 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 943 (277745 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 299 (130994 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 226 (114795 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 500 (118892 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 6, first atom 943 (929926 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 1004 (211656 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 943 (180716 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 943 (185174 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 947 (137230 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 945 (147543 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 946 (195228 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 1011 (137024 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 14, first atom 944 (155196 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1082 (110292 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1082 (129414 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1071 (109493 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 944 (112312 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 944 (104535 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 953 (690223 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 953 (181874 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 953 (333840 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 953 (148494 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1423 (164835 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 946 (160413 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 953 (161003 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 959 (123722 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 953 (117142 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1382 (302147 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1377 (120093 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 946 (124950 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1469 (143750 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1423 (101827 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1413 (242082 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1486 (188270 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1414 (165439 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1422 (104546 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1414 (100102 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1062 (102074 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1398 (114596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1414 (105653 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1483 (118465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1377 (126049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1416 (111783 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1469 (192558 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1058 (112878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1276 (124270 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1015 (132475 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1057 (125436 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1057 (104149 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 997 (307905 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 997 (105401 -> 100000)
+Warn: 183 atom(s) hit accel clamp on step 3, first atom 0 (305028 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 4, first atom 942 (244184 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 5, first atom 165 (142292 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 225 (100608 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 7, first atom 499 (130624 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 942 (662640 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 997 (145381 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 942 (420160 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 942 (378397 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 946 (157531 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 918 (101325 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 969 (112980 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 946 (116118 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 946 (286591 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 946 (117305 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1164 (214521 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 946 (108887 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 998 (115949 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 945 (571806 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 22, first atom 952 (839443 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 23, first atom 953 (107178 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 505 (129098 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 945 (169253 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 945 (166525 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 952 (205533 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 958 (189491 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 958 (198604 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1269 (159841 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1383 (115674 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1108 (115066 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 948 (121441 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1235 (116085 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1166 (123510 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 506 (143151 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 1256 (100153 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1216 (219901 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1491 (125345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1483 (106787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1431 (207318 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1167 (122733 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1018 (237003 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1225 (191253 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1109 (165531 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1109 (114786 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1108 (104143 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1377 (235180 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1432 (101503 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1108 (132422 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1482 (155558 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1481 (110977 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 978 (113246 -> 100000)
+Warn: 182 atom(s) hit accel clamp on step 1, first atom 0 (304785 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 943 (296821 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 3, first atom 144 (116093 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 226 (111106 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 5, first atom 500 (115813 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 6, first atom 57 (122099 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 1004 (224807 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 1036 (137800 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 943 (163003 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 947 (144899 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 944 (107995 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 946 (267014 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 947 (446967 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 947 (101761 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1061 (113999 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 999 (100719 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 988 (173570 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1268 (118199 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 998 (100924 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 953 (185033 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1062 (230022 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 953 (112178 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 946 (109674 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 953 (171543 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 946 (185300 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 953 (165313 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 959 (117827 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 959 (184870 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 959 (114327 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 947 (143669 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1423 (149421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 946 (303054 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 946 (116137 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1169 (102159 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1423 (146773 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 953 (150245 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 953 (103509 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1423 (353806 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1469 (107655 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1062 (103600 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1416 (121879 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 947 (166979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1469 (102622 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 947 (103688 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1389 (101924 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1422 (107830 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 953 (113755 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.16 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6201 / 6238 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39690 ms
+Warn: 24 atom(s) hit accel clamp on step 0, first atom 981 (104432 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1374 (111607 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.73 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39207 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.73 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39196 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 980 (109969 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 1, first atom 0 (304759 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 945 (249064 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 3, first atom 146 (174273 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 4, first atom 228 (111930 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 5, first atom 502 (121354 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 6, first atom 302 (107308 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 7, first atom 1006 (196826 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 8, first atom 946 (106428 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 9, first atom 1006 (205289 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 947 (103107 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 945 (111897 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 509 (112107 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 946 (104980 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1000 (212360 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1066 (103642 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1068 (455090 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1277 (193872 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1089 (179270 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1000 (147828 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1167 (139684 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 955 (119586 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 955 (136574 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1090 (105187 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1171 (124469 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 25, first atom 961 (144641 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 955 (101664 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1199 (148239 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 948 (313163 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1170 (131867 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1199 (144181 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 1063 (314279 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1066 (162075 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1238 (275527 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1199 (107853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 949 (104922 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1486 (123855 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1486 (119997 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1469 (120371 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1415 (170056 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1486 (209399 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1415 (118725 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1429 (115324 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1433 (131527 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1476 (100697 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1499 (103855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1486 (125664 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 980 (110012 -> 100000)
+Warn: 188 atom(s) hit accel clamp on step 1, first atom 0 (304858 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 2, first atom 945 (287573 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 146 (142443 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 228 (109929 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 502 (119397 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 6, first atom 945 (812781 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 7, first atom 1006 (193568 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 946 (110911 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 1006 (183151 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 949 (148477 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 947 (118567 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 946 (151920 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 946 (156656 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 966 (103417 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1013 (271882 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1013 (213160 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1000 (120272 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 950 (157350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 948 (104230 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1000 (108068 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1259 (131759 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 955 (116575 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1016 (114632 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1172 (101281 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1162 (471984 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 961 (485200 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1169 (119978 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1276 (106485 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1170 (224974 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 948 (1100747 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 948 (147785 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1488 (493660 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1427 (107229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1851 (163020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1429 (117479 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1429 (111103 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1488 (412510 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1429 (128230 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1089 (118474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1428 (173724 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1013 (123502 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1429 (107048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1429 (145307 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1382 (314125 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1486 (147365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1499 (106624 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1066 (115722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1486 (109005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1486 (187792 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1438 (118985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1486 (117418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1495 (105203 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 980 (110004 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 1, first atom 0 (304779 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 2, first atom 945 (283150 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 146 (129257 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 4, first atom 228 (106856 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 502 (113516 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 6, first atom 945 (749615 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 7, first atom 1006 (199796 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 8, first atom 71 (122027 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 9, first atom 1006 (202716 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 949 (146245 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 949 (141107 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 946 (151437 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 946 (162475 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1000 (244749 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1068 (143965 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1068 (104301 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 990 (270029 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1089 (389903 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1022 (102948 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 955 (242514 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 955 (119785 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 955 (145393 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 948 (167440 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 948 (925814 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 961 (316143 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 961 (144793 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 961 (261870 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 961 (342793 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1426 (132812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1383 (129525 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1063 (217074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1489 (151563 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1469 (119905 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1029 (104612 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1417 (165924 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 955 (125064 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 955 (114458 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1519 (126160 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 955 (163554 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1207 (123019 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1089 (116881 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 949 (333793 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 955 (105455 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 948 (122635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1502 (112713 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1417 (100678 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1014 (110187 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1327 (800020 -> 100000)
+Warn: 206 atom(s) hit accel clamp on step 1, first atom 0 (304813 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 944 (282253 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 3, first atom 165 (171240 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 225 (112949 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 5, first atom 499 (120174 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 6, first atom 944 (765792 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 7, first atom 166 (107834 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 945 (111554 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 952 (118279 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 948 (171500 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 948 (150379 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 945 (163857 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 945 (147409 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 948 (109184 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 999 (123694 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 948 (431109 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 947 (145497 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1088 (133719 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1077 (346984 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 954 (113239 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 947 (228937 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 954 (119043 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1111 (104719 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1002 (110073 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 960 (279025 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1088 (115097 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 960 (165379 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1165 (513162 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1165 (224104 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1235 (106308 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1012 (167662 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1012 (137686 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1270 (182956 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 989 (111831 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1110 (109749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1110 (120262 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1207 (189949 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 999 (105993 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1111 (329576 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1012 (106866 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1111 (168402 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1016 (120059 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1425 (126915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1232 (104080 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1380 (145490 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1012 (130105 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1111 (172113 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1425 (155774 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1110 (188157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1110 (146497 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1110 (101559 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 980 (110048 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 1, first atom 0 (304898 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 945 (261406 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 144 (101269 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 4, first atom 228 (114416 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 5, first atom 502 (120904 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 6, first atom 945 (711419 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 7, first atom 1006 (172780 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 946 (116652 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 1000 (103192 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 10, first atom 949 (147474 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 947 (108119 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 547 (182729 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 946 (129018 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 963 (105463 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1066 (107729 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1068 (218937 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 990 (191918 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 950 (100523 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1239 (101546 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1068 (323243 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 955 (108971 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 955 (140698 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1429 (185864 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1068 (155571 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 948 (409736 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 955 (105532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1199 (125782 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 961 (120571 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1063 (125741 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1429 (150819 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 948 (143413 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1017 (150401 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1436 (113815 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1426 (107348 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1014 (245188 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1429 (116496 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1440 (142582 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1429 (204664 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1015 (107683 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1440 (116060 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1066 (118582 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1089 (131027 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1089 (115801 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1501 (113146 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1422 (110062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1428 (139780 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1383 (160860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1382 (102049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1382 (105277 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 949 (220038 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1429 (111800 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1235 (143893 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 955 (103258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1418 (106615 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.16 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6201 / 6238 solvent mols in 428 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45180 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 984 (160648 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1379 (160156 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1174 (134144 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.73 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 395 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44713 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.73 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 404 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44479 ms
+Warn: 25 atom(s) hit accel clamp on step 0, first atom 971 (102725 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1343 (104701 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.73 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 400 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44194 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.73 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6133 / 6190 solvent mols in 409 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45191 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1482 (195186 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1482 (112095 -> 100000)
+Warn: 181 atom(s) hit accel clamp on step 3, first atom 0 (305264 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 4, first atom 943 (233918 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 5, first atom 168 (103059 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 491 (137839 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 7, first atom 502 (129015 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 8, first atom 943 (1084350 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 1004 (200171 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 943 (185447 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 11, first atom 943 (166798 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 947 (173115 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 944 (178469 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 944 (168462 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 947 (147252 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 947 (467350 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1066 (107908 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 947 (381247 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1067 (115950 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 945 (107026 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 946 (116509 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 946 (116433 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1114 (100622 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 953 (138623 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 946 (225665 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1066 (109871 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 953 (136981 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 959 (388259 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 959 (189786 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1160 (111066 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1435 (122369 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1427 (268928 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1011 (121247 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 998 (157423 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1236 (241276 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1427 (532789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1417 (115039 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1413 (102915 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1426 (166261 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1118 (135075 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 998 (207916 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1537 (204807 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1015 (121313 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 998 (104620 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1426 (164873 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1170 (102150 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1381 (126015 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1021 (124863 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1021 (104072 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1429 (107526 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1011 (177246 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1240 (414484 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1240 (120107 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 5, first atom 0 (305132 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 6, first atom 945 (225941 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 7, first atom 496 (391802 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 8, first atom 228 (106849 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 9, first atom 502 (129804 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 945 (998992 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 11, first atom 989 (173836 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 945 (119441 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 13, first atom 945 (111184 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 948 (178545 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 949 (140189 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 949 (205856 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 948 (284627 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 945 (141372 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 949 (123123 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 949 (123484 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 947 (260795 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 950 (110231 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 948 (123393 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1097 (191199 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 955 (554815 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1443 (187358 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 948 (216446 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 961 (133167 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1097 (115690 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 955 (111145 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 961 (134727 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1052 (101414 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1097 (225845 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1126 (125077 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 948 (128806 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1138 (106207 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 955 (100638 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1168 (288353 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 955 (201546 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1678 (109802 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1424 (156308 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1424 (215968 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1493 (295279 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1181 (179604 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1035 (103281 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1420 (135149 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1430 (109257 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1181 (100528 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1491 (230684 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1491 (124357 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1425 (130050 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1435 (103002 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1036 (117505 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1481 (201388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1388 (100516 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1491 (213252 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1483 (101967 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1612 (111281 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1492 (121747 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1480 (104760 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1169 (164416 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.16 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6201 / 6238 solvent mols in 381 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43071 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 982 (104574 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1377 (123754 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.74 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6134 / 6190 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39636 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.74 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6134 / 6190 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38831 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1238 (542196 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 1, first atom 0 (304851 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 943 (305226 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 3, first atom 168 (171496 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 228 (109698 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 5, first atom 502 (129166 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 943 (1392403 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 169 (117293 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 943 (105735 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 943 (299153 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 943 (144332 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 496 (120929 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 547 (155978 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 943 (183195 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 947 (250361 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 947 (117240 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 947 (207652 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 947 (124224 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1115 (370623 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 946 (1132616 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 946 (201494 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 953 (420315 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 953 (122515 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 946 (280304 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 946 (101417 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 953 (140918 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 959 (483792 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 1166 (164996 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1114 (107192 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1167 (104678 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 947 (161701 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 1017 (104434 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1497 (107431 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1113 (155925 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1159 (130356 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1432 (263666 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1159 (135721 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1430 (111494 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1431 (322377 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1159 (100189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1431 (171758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1431 (198886 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1431 (101435 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1490 (158123 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1442 (129903 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1430 (116370 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1502 (103948 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1491 (139785 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1491 (203773 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1502 (144042 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1166 (123703 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1427 (115188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1752 (213296 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 1, first atom 0 (304828 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 942 (280774 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 3, first atom 306 (243567 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 4, first atom 117 (103358 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 5, first atom 502 (118251 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 6, first atom 302 (109842 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 942 (250078 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 8, first atom 997 (105059 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 9, first atom 997 (181816 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 946 (140696 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 498 (146765 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 945 (122438 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 943 (374806 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 942 (117566 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 943 (164460 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 943 (131619 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1010 (100871 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1256 (104280 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 945 (430729 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1167 (105333 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 952 (277830 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1303 (101609 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 952 (107940 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1360 (168588 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 945 (117514 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 958 (287314 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1165 (133634 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 952 (127457 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 1047 (171886 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1418 (179925 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 948 (161035 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 945 (163030 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1158 (106729 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1158 (163327 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1158 (237528 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1417 (116101 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 948 (153630 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1158 (263524 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1208 (124264 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1125 (110518 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1227 (106109 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1518 (110039 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1853 (107276 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1232 (427020 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1380 (160153 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1414 (106042 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1379 (150398 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1232 (175463 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1341 (478507 -> 100000)
+Warn: 199 atom(s) hit accel clamp on step 1, first atom 0 (304817 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 943 (296715 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 3, first atom 168 (171748 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 117 (102260 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 5, first atom 502 (120329 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 302 (112122 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 7, first atom 169 (126770 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 998 (130647 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 987 (115877 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 947 (155201 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 947 (148552 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 547 (107661 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 944 (275957 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 944 (137125 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 998 (164381 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1011 (139756 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1011 (101865 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1114 (137861 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1076 (633649 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1076 (244512 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 946 (350821 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 953 (208783 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 953 (108855 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1017 (122649 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 953 (137584 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 959 (439290 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 959 (114298 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 1114 (167341 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1048 (187469 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1011 (127783 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1233 (138128 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1113 (131393 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1114 (194409 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1123 (149166 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 998 (113875 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1231 (123904 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1486 (206473 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1209 (113713 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1013 (270691 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1474 (113203 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1426 (106822 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 988 (114682 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 998 (114023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 999 (107808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1232 (107666 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1476 (108592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1476 (138929 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1113 (108470 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1235 (119703 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.15 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6200 / 6237 solvent mols in 406 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45722 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1031 (179986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1382 (125246 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.68 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6188 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44778 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.68 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6129 / 6188 solvent mols in 415 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44475 ms
+Warn: 209 atom(s) hit accel clamp on step 1, first atom 0 (304732 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 2, first atom 942 (290421 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 3, first atom 306 (243507 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 228 (125780 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 5, first atom 502 (122707 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 6, first atom 942 (802473 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 942 (113290 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 8, first atom 942 (147625 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 998 (172264 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 10, first atom 942 (1216276 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 942 (628265 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 942 (174760 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 998 (139866 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 946 (122211 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1069 (171492 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 946 (202966 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 1004 (147204 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1067 (253413 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 948 (119553 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 952 (867966 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 944 (115137 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 952 (174185 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 952 (132604 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1097 (107914 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 952 (306373 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 959 (366705 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1428 (658947 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 952 (105870 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1062 (128684 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1398 (145295 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1244 (146342 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 952 (161883 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 952 (225877 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 952 (237061 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1241 (118712 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 952 (151632 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 952 (110239 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1425 (138506 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1015 (111883 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1450 (108124 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1503 (147528 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1061 (152195 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1062 (104073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1439 (329892 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1079 (126513 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1247 (175664 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1425 (130569 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1439 (254728 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1339 (111014 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1067 (143528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1425 (118023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1867 (170844 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 972 (183891 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 1, first atom 0 (304775 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 2, first atom 945 (295658 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 3, first atom 308 (256660 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 4, first atom 230 (114182 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 5, first atom 504 (107054 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 6, first atom 945 (802716 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 7, first atom 945 (114841 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 945 (173288 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 9, first atom 945 (169529 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 946 (240640 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 946 (118258 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 945 (201425 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 945 (107524 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 949 (139272 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 946 (273472 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1014 (143766 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 946 (462752 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 946 (339221 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 955 (213992 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1251 (100014 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 955 (115971 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1014 (129851 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1100 (109595 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1169 (116940 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 1051 (105418 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1297 (129889 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 955 (116536 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1051 (629866 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 955 (118797 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 955 (162001 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 955 (115406 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1169 (213272 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1051 (111773 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 955 (145122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1446 (352882 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1169 (130479 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1016 (100389 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1016 (148938 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1458 (194363 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1445 (142015 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1064 (425855 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1808 (158490 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1504 (126233 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1493 (511416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1445 (156455 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1169 (101397 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1510 (188417 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 49, first atom 948 (102829 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1808 (147265 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1065 (113263 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1162 (388746 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1162 (157312 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1284 (102448 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 5, first atom 0 (304529 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 6, first atom 1 (216238 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 7, first atom 306 (254859 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 8, first atom 85 (113013 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 9, first atom 502 (126577 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 10, first atom 942 (457185 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 116 (129488 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 942 (100121 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 13, first atom 942 (206384 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 14, first atom 918 (135387 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 944 (128957 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 942 (139006 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 987 (106231 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 946 (216960 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 943 (126202 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 946 (114289 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1004 (131788 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 22, first atom 943 (113057 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1120 (137375 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 952 (148582 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 952 (120667 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 952 (287304 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 953 (138422 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 952 (1470530 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 29, first atom 1064 (137998 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 952 (169832 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 952 (116203 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 942 (103066 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 998 (105838 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 34, first atom 1015 (191226 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1068 (129821 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 953 (164440 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 953 (152934 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1012 (577542 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 953 (188934 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1236 (180744 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 953 (115662 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1062 (113442 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1236 (139539 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1034 (105847 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1062 (111441 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1425 (114513 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1439 (106692 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1242 (108438 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1425 (165394 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1871 (154240 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1425 (119230 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1425 (135275 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1393 (212458 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 952 (125594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1425 (130981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1469 (107099 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1392 (108843 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1107 (116609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1871 (263273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1452 (101901 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1354 (517330 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 1, first atom 0 (304736 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 2, first atom 943 (293846 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 3, first atom 168 (172092 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 4, first atom 228 (125427 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 5, first atom 502 (112117 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 943 (860572 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 7, first atom 169 (120349 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 943 (255166 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 943 (133950 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 947 (118552 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 943 (259590 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 943 (439286 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 943 (292589 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 999 (168326 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 947 (106557 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 947 (144978 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1117 (174693 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1068 (228204 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 946 (453644 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 946 (378504 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1121 (184105 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 953 (194252 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 947 (121609 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1079 (192818 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 953 (263427 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 953 (148712 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 960 (157985 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 953 (122614 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 953 (105721 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1118 (122123 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1012 (112695 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1439 (121530 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 953 (115931 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1114 (119146 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1552 (111932 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1440 (154908 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1129 (109372 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1048 (156786 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1448 (170183 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1486 (100751 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 953 (177201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1487 (139577 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 953 (116287 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1487 (829567 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 953 (133517 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1080 (102638 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1488 (162617 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1487 (135430 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1807 (114012 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1002 (104309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1488 (190856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1118 (118966 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 953 (126670 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1498 (125698 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1487 (140334 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1498 (465050 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1498 (118263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1511 (106391 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1511 (145287 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.18 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6201 / 6238 solvent mols in 425 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45691 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1030 (135363 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1381 (142237 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.75 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6135 / 6191 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42043 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.75 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6135 / 6191 solvent mols in 388 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42173 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1343 (193362 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1386 (133728 -> 100000)
+Warn: 198 atom(s) hit accel clamp on step 4, first atom 0 (305114 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 5, first atom 940 (256803 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 6, first atom 168 (160071 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 7, first atom 228 (105811 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 558 (105599 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 9, first atom 950 (749071 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 10, first atom 940 (240826 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 940 (243991 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 12, first atom 940 (434271 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 940 (181757 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 944 (128199 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 943 (797866 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 944 (134516 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 944 (159697 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1063 (111990 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 19, first atom 1008 (131301 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1008 (129731 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 943 (119098 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 943 (225361 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 23, first atom 943 (147995 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1030 (127524 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 950 (133892 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 943 (161576 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 943 (348315 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 1084 (119549 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 950 (117422 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1110 (234234 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1111 (102144 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1045 (101405 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1051 (117735 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1058 (141182 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1215 (119328 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1215 (110077 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 957 (155268 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1113 (140434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1482 (144724 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 42, first atom 1111 (124553 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1167 (135157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1493 (287150 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1157 (155283 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1111 (193805 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1111 (116974 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1260 (104189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1482 (403936 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1482 (352846 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1470 (103364 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1494 (131154 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 950 (144145 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1116 (106041 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1158 (1184031 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1158 (241674 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1166 (199872 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1166 (137964 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 4, first atom 0 (304940 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 5, first atom 939 (425374 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 6, first atom 306 (251556 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 7, first atom 491 (136858 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 8, first atom 502 (143580 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 9, first atom 949 (394219 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 10, first atom 116 (133422 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 994 (108759 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 12, first atom 994 (135087 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 943 (142729 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 940 (439999 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 939 (113053 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 939 (111986 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 943 (148666 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1029 (108307 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1024 (124573 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1045 (101584 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1045 (117468 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 1062 (147835 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 949 (396659 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 949 (279477 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 949 (112013 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 950 (103703 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 27, first atom 498 (101106 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 949 (109392 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 955 (132619 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 30, first atom 942 (156785 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1426 (239994 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1302 (103932 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 33, first atom 945 (103401 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 34, first atom 942 (160274 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1050 (102934 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1141 (358691 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 942 (127420 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 39, first atom 942 (139763 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1007 (108987 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1141 (111477 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1007 (101613 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1155 (562130 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1155 (369370 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1155 (295819 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1007 (113275 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1155 (109465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1059 (164417 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1427 (103434 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1109 (111868 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1382 (248742 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 54, first atom 626 (121106 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 624 (113163 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 56, first atom 205 (100532 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 57, first atom 207 (143246 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 58, first atom 984 (127380 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 626 (122335 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1145 (161456 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1155 (110304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1140 (144076 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1140 (214706 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1145 (211961 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1140 (167312 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 68, first atom 1155 (171705 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 1109 (140538 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1554 (128518 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 71, first atom 1142 (143242 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 72, first atom 1047 (1016981 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 73, first atom 1048 (586818 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1155 (115745 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1551 (138084 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 76, first atom 1041 (198624 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 77, first atom 1042 (214605 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 78, first atom 1041 (171756 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 79, first atom 1041 (392739 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 80, first atom 1057 (140184 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 81, first atom 1412 (170241 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1548 (132598 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 83, first atom 1140 (111340 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 84, first atom 1324 (145254 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1555 (107615 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1056 (116853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1323 (114441 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 88, first atom 1409 (183844 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 89, first atom 1553 (143574 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1325 (136410 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 92, first atom 537 (349540 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 93, first atom 1325 (242325 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 94, first atom 1828 (2139725 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 95, first atom 1142 (360130 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 96, first atom 1447 (192066 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 97, first atom 1448 (174973 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 98, first atom 1356 (119918 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 99, first atom 1447 (385715 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 100, first atom 1389 (107731 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 101, first atom 379 (129846 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 102, first atom 1461 (227353 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 103, first atom 1446 (588944 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 104, first atom 374 (253981 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 105, first atom 957 (136104 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 106, first atom 374 (159786 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 107, first atom 1302 (1373814 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 108, first atom 18 (289770 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 109, first atom 1309 (205975 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 110, first atom 956 (112841 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 111, first atom 954 (130109 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 112, first atom 830 (205026 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 113, first atom 831 (259352 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 114, first atom 1302 (211145 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 115, first atom 1426 (224300 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 116, first atom 958 (103518 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 117, first atom 958 (127328 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 118, first atom 1300 (111761 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 119, first atom 953 (189670 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 120, first atom 915 (184060 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 121, first atom 953 (228066 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 122, first atom 1302 (229841 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 123, first atom 954 (101743 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 124, first atom 774 (160462 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 125, first atom 1303 (355857 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 126, first atom 362 (233610 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 127, first atom 1053 (190562 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 128, first atom 1220 (859408 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 129, first atom 901 (100096 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 130, first atom 1219 (108271 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 131, first atom 293 (164335 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 132, first atom 633 (101442 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 133, first atom 949 (164252 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 134, first atom 266 (258736 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 135, first atom 1562 (113239 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 136, first atom 939 (111310 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 137, first atom 919 (355904 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 138, first atom 932 (141486 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 139, first atom 1047 (305288 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 140, first atom 1049 (173311 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 141, first atom 964 (156504 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 142, first atom 900 (104707 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 143, first atom 1192 (550511 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 144, first atom 262 (296440 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 145, first atom 900 (132625 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 146, first atom 152 (176376 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 147, first atom 548 (116903 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 148, first atom 1093 (100831 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 149, first atom 908 (167147 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 150, first atom 301 (139217 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 151, first atom 283 (125491 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 152, first atom 940 (117020 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 153, first atom 178 (233918 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 154, first atom 13 (177952 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 155, first atom 272 (180494 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 156, first atom 135 (262368 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 157, first atom 508 (174197 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 158, first atom 17 (112016 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 159, first atom 77 (144824 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 160, first atom 197 (260932 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 161, first atom 138 (126122 -> 100000)
+Warn: 95 atom(s) hit accel clamp on step 162, first atom 261 (290478 -> 100000)
+Warn: 95 atom(s) hit accel clamp on step 163, first atom 92 (259072 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 164, first atom 82 (299920 -> 100000)
+Warn: 123 atom(s) hit accel clamp on step 165, first atom 176 (189621 -> 100000)
+Warn: 119 atom(s) hit accel clamp on step 166, first atom 10 (334020 -> 100000)
+Warn: 131 atom(s) hit accel clamp on step 167, first atom 100 (105511 -> 100000)
+Warn: 151 atom(s) hit accel clamp on step 168, first atom 80 (344124 -> 100000)
+Warn: 153 atom(s) hit accel clamp on step 169, first atom 93 (106692 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 170, first atom 13 (154494 -> 100000)
+Warn: 199 atom(s) hit accel clamp on step 171, first atom 0 (297415 -> 100000)
+Warn: 198 atom(s) hit accel clamp on step 172, first atom 3 (262121 -> 100000)
+Warn: 188 atom(s) hit accel clamp on step 173, first atom 93 (230501 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 174, first atom 3 (248760 -> 100000)
+Warn: 241 atom(s) hit accel clamp on step 175, first atom 3 (291998 -> 100000)
+Warn: 272 atom(s) hit accel clamp on step 176, first atom 23 (311902 -> 100000)
+Warn: 297 atom(s) hit accel clamp on step 177, first atom 18 (297167 -> 100000)
+Warn: 296 atom(s) hit accel clamp on step 178, first atom 11 (266698 -> 100000)
+Warn: 349 atom(s) hit accel clamp on step 179, first atom 12 (347530 -> 100000)
+Warn: 388 atom(s) hit accel clamp on step 180, first atom 12 (155358 -> 100000)
+Warn: 441 atom(s) hit accel clamp on step 181, first atom 0 (161245 -> 100000)
+Warn: 459 atom(s) hit accel clamp on step 182, first atom 1 (159784 -> 100000)
+Warn: 485 atom(s) hit accel clamp on step 183, first atom 3 (264704 -> 100000)
+Warn: 501 atom(s) hit accel clamp on step 184, first atom 3 (232448 -> 100000)
+Warn: 538 atom(s) hit accel clamp on step 185, first atom 0 (120736 -> 100000)
+Warn: 613 atom(s) hit accel clamp on step 186, first atom 2 (347273 -> 100000)
+Warn: 688 atom(s) hit accel clamp on step 187, first atom 2 (335339 -> 100000)
+Warn: 668 atom(s) hit accel clamp on step 188, first atom 4 (128869 -> 100000)
+Warn: 794 atom(s) hit accel clamp on step 189, first atom 2 (118489 -> 100000)
+Warn: 786 atom(s) hit accel clamp on step 190, first atom 3 (261851 -> 100000)
+Warn: 858 atom(s) hit accel clamp on step 191, first atom 6 (141281 -> 100000)
+Warn: 907 atom(s) hit accel clamp on step 192, first atom 1 (347604 -> 100000)
+Warn: 892 atom(s) hit accel clamp on step 193, first atom 2 (252620 -> 100000)
+Warn: 963 atom(s) hit accel clamp on step 194, first atom 3 (273294 -> 100000)
+Warn: 1020 atom(s) hit accel clamp on step 195, first atom 10 (127544 -> 100000)
+Warn: 1059 atom(s) hit accel clamp on step 196, first atom 7 (337318 -> 100000)
+Warn: 1063 atom(s) hit accel clamp on step 197, first atom 7 (582475 -> 100000)
+Warn: 1093 atom(s) hit accel clamp on step 198, first atom 0 (248457 -> 100000)
+Warn: 1155 atom(s) hit accel clamp on step 199, first atom 2 (152550 -> 100000)
+Warn: 1188 atom(s) hit accel clamp on step 200, first atom 5 (124731 -> 100000)
+Warn: 1213 atom(s) hit accel clamp on step 201, first atom 0 (157199 -> 100000)
+Warn: 1205 atom(s) hit accel clamp on step 202, first atom 4 (489094 -> 100000)
+Warn: 1220 atom(s) hit accel clamp on step 203, first atom 0 (345672 -> 100000)
+Warn: 1296 atom(s) hit accel clamp on step 204, first atom 3 (130621 -> 100000)
+Warn: 1276 atom(s) hit accel clamp on step 205, first atom 0 (291580 -> 100000)
+Warn: 208 atom(s) hit accel clamp on step 1, first atom 0 (304773 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 937 (285811 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 3, first atom 168 (171634 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 4, first atom 228 (109510 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 5, first atom 560 (130852 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 937 (165158 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 937 (696802 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 937 (163556 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 937 (232593 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 937 (254036 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 941 (144187 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 547 (136018 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 941 (112695 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 938 (163048 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1005 (220324 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 941 (610386 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 940 (102728 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1111 (108527 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 940 (125228 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 947 (123936 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 940 (835674 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 940 (268229 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1155 (157039 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 947 (101477 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 993 (114355 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 953 (212612 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1153 (109226 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1154 (128571 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1162 (100034 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 982 (122045 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1110 (112393 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1107 (105540 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1107 (115974 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1108 (139870 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1006 (229231 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1225 (107203 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1412 (101981 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1164 (123871 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1483 (326681 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1412 (122276 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1007 (140799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1070 (116079 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1107 (172045 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1262 (146271 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 47, first atom 1107 (122116 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1483 (188264 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1380 (129901 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 947 (100035 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 52, first atom 1105 (187693 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1114 (102950 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1472 (136711 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1472 (168653 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1158 (2049351 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1158 (251827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1166 (190954 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1166 (271108 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 5, first atom 0 (304588 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 6, first atom 939 (333209 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 7, first atom 306 (246347 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 8, first atom 491 (137941 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 9, first atom 502 (149557 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 10, first atom 939 (124756 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 1021 (546313 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 1007 (297222 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 13, first atom 940 (273196 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 940 (137898 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 939 (382878 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 547 (265820 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 940 (201515 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 943 (334887 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 1007 (144800 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1101 (158180 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1083 (100585 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 546 (169085 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 23, first atom 1016 (168682 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 949 (185887 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 547 (107703 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 547 (107642 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1281 (156838 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 994 (167900 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 29, first atom 949 (103707 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 30, first atom 949 (131188 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1415 (189301 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 32, first atom 496 (109764 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1214 (110859 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 996 (107697 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1057 (107564 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 945 (139745 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1205 (858784 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 1205 (431805 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1414 (145275 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1214 (110344 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1418 (119502 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1205 (125701 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1205 (108036 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1243 (140113 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1424 (184952 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1214 (200336 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 47, first atom 1265 (101802 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1205 (199698 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1439 (112438 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 50, first atom 1205 (129615 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1110 (104882 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 541 (106608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1424 (323903 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 54, first atom 498 (130845 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 1424 (175920 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1486 (123495 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1475 (103900 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1427 (147419 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1467 (111808 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 60, first atom 1476 (1043623 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 61, first atom 1476 (193846 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1486 (125105 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1475 (1468014 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 64, first atom 1475 (163689 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 65, first atom 1468 (304787 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 66, first atom 1424 (759184 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1424 (643691 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 1423 (102774 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1485 (100734 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 74, first atom 1423 (419732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1423 (122994 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1416 (102507 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1476 (285378 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1423 (219793 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 79, first atom 1424 (297357 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1424 (382640 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 81, first atom 1426 (176958 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1426 (148439 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1485 (114694 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 87, first atom 1424 (116904 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1479 (118139 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1425 (104322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1485 (188086 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1485 (213491 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 94, first atom 1426 (111676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1485 (136046 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1485 (245277 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 97, first atom 1425 (122062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 99, first atom 1424 (145589 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 117, first atom 1485 (148926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 119, first atom 1485 (105131 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.27 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6204 / 6241 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39944 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 979 (721539 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1383 (112335 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.85 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6137 / 6194 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38691 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.85 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6137 / 6194 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39297 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1153 (235643 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1153 (122043 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1164 (253843 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1164 (160527 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 4, first atom 0 (304895 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 5, first atom 937 (217028 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 6, first atom 168 (164103 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 7, first atom 117 (109374 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 8, first atom 500 (146598 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 9, first atom 937 (953555 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 10, first atom 938 (111642 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 11, first atom 992 (111853 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 938 (110307 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 941 (127255 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 14, first atom 496 (110798 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 938 (221724 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 16, first atom 938 (229658 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 938 (100291 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 937 (119527 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1080 (106211 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1005 (119478 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 21, first atom 1081 (184197 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1279 (110815 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 940 (298831 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 937 (260639 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 937 (145104 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 947 (130251 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 937 (141393 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 947 (184065 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 29, first atom 953 (113820 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1042 (112611 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 947 (134860 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1041 (158246 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1039 (182292 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 34, first atom 1009 (102062 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1027 (102693 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1212 (118887 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1196 (116440 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1247 (126709 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1248 (141781 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1196 (101541 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1414 (121708 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1348 (100010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1234 (103154 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1248 (141293 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1422 (290141 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1483 (107737 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1011 (103878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1422 (109511 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1099 (126913 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1423 (105730 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1234 (120968 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1413 (123565 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1434 (104188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1107 (108144 -> 100000)
+Warn: 208 atom(s) hit accel clamp on step 1, first atom 0 (304751 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 935 (275315 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 3, first atom 168 (171670 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 4, first atom 117 (100709 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 5, first atom 558 (152038 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 6, first atom 935 (1401553 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 935 (303653 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 1023 (166912 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 9, first atom 935 (111341 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 935 (327014 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 937 (115038 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 935 (177409 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 935 (368873 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 935 (112539 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 936 (248983 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 936 (108600 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1108 (106266 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1012 (105056 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 938 (101468 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 945 (265751 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1003 (229023 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 945 (124067 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 938 (183998 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 938 (183319 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 945 (104394 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1058 (124931 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1269 (110331 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1010 (136307 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1107 (111353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1229 (113655 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1068 (134560 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1418 (182743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1105 (125834 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1106 (104230 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1480 (117542 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1260 (230499 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1478 (134337 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1054 (200614 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1220 (104871 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1162 (100421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1419 (115222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1106 (248469 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1338 (115236 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1479 (110773 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1839 (154538 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1483 (118031 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1411 (100898 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1418 (119330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1840 (123737 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1106 (120480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1408 (106874 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1153 (225703 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1153 (119600 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1164 (120100 -> 100000)
+Warn: 199 atom(s) hit accel clamp on step 5, first atom 0 (305295 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 6, first atom 937 (179933 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 7, first atom 1 (126596 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 8, first atom 85 (116918 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 9, first atom 488 (102536 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 10, first atom 937 (759901 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 11, first atom 981 (105930 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1005 (127216 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 981 (129813 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 14, first atom 937 (149685 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 938 (120853 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 937 (199254 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1082 (121520 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 938 (196341 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 938 (297748 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 941 (857712 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 941 (149735 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 1138 (212614 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1027 (124621 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 24, first atom 947 (1021627 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 947 (310432 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 947 (395935 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 27, first atom 947 (462768 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1081 (122453 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1039 (115052 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 30, first atom 947 (159247 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1257 (121935 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1044 (103265 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 982 (136384 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 1411 (130319 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1055 (321350 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 943 (164130 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1423 (368597 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1117 (152653 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 940 (112661 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 947 (133441 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 993 (136336 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 947 (204676 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 947 (112120 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1347 (104722 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 947 (154801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1483 (137831 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 47, first atom 1021 (208982 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1021 (115675 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1414 (128031 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1027 (122485 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1340 (104413 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1039 (125190 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1234 (125783 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1039 (120706 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1487 (115021 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1472 (131752 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1483 (139053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1422 (198512 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 61, first atom 1422 (111206 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1422 (128604 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1484 (128007 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1488 (105808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1422 (106403 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1416 (102505 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 73, first atom 1055 (136386 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1055 (108594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 100, first atom 1840 (216286 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 1, first atom 0 (304764 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 933 (289593 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 3, first atom 168 (171924 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 4, first atom 117 (100433 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 5, first atom 558 (135294 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 6, first atom 933 (1380745 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 7, first atom 169 (119675 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 1001 (158069 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 9, first atom 935 (128295 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 937 (149224 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 11, first atom 933 (243772 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 977 (171655 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 933 (127864 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 935 (220728 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 933 (102877 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 937 (670264 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 933 (130537 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1076 (181574 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1108 (155397 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 936 (115068 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 936 (292628 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 943 (130591 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1104 (147493 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1038 (143271 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 943 (103239 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1227 (118833 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 949 (162760 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 546 (132417 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1103 (113081 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1484 (239756 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 939 (106070 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1101 (131819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1103 (125389 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1480 (329234 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1409 (106790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1052 (120657 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1478 (130327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1108 (104264 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1321 (101289 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1127 (109879 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1051 (107436 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1321 (175551 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1227 (117888 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1378 (229038 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1479 (152097 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1478 (109786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1729 (200550 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1729 (101916 -> 100000)
+Warn: 217 atom(s) hit accel clamp on step 15, first atom 0 (303812 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 16, first atom 1 (354803 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 17, first atom 1 (159071 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 18, first atom 117 (119497 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 19, first atom 546 (134653 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 20, first atom 939 (144887 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 21, first atom 1006 (154237 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 22, first atom 939 (138536 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 23, first atom 941 (195315 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 24, first atom 941 (103494 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 25, first atom 938 (102017 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 26, first atom 940 (289126 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 27, first atom 1006 (144055 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 28, first atom 941 (144664 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 29, first atom 938 (100013 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 30, first atom 946 (156923 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 31, first atom 1006 (113719 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 948 (125561 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 33, first atom 1012 (180800 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 34, first atom 1090 (131491 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 950 (127534 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1059 (233941 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1090 (137326 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1100 (346347 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1100 (145976 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 40, first atom 1101 (100793 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 954 (179250 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 1162 (121539 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 950 (296377 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 1257 (107488 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 949 (161855 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1228 (109533 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 47, first atom 1118 (102503 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1465 (100395 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1412 (126405 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1342 (173309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1056 (122267 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1472 (251759 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1471 (1456000 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1471 (123846 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 55, first atom 1059 (103079 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1481 (117449 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1470 (103227 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1410 (101532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1483 (199814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1475 (128913 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 948 (113566 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 948 (110659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1164 (223759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1471 (106300 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.37 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6208 / 6244 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40112 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 976 (133439 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1380 (128943 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 185.94 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6141 / 6197 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39074 ms
+Initializing solvent molecules...
+Solvent-free vol: 185.94 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6141 / 6197 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39595 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1654 (112869 -> 100000)
+Warn: 203 atom(s) hit accel clamp on step 10, first atom 0 (304461 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 11, first atom 232 (136674 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 12, first atom 306 (238264 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 13, first atom 12 (137296 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 14, first atom 546 (137823 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 15, first atom 935 (114804 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 16, first atom 945 (250198 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 17, first atom 943 (110674 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 948 (338793 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 19, first atom 935 (331225 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 20, first atom 935 (327965 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 21, first atom 979 (236650 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 22, first atom 939 (229405 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 23, first atom 936 (124698 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 938 (314037 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 938 (164888 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 939 (218638 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 27, first atom 945 (170659 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 945 (182233 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 29, first atom 946 (256405 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 948 (117582 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 31, first atom 946 (2098688 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 946 (354539 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1040 (114605 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 945 (108649 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 945 (144640 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 36, first atom 945 (143544 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 37, first atom 945 (228023 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1163 (108624 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 39, first atom 1239 (116353 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 946 (375018 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 946 (216383 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1409 (106700 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 43, first atom 948 (105272 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1246 (107359 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1413 (1216105 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1246 (102393 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1010 (174279 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1465 (166333 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 938 (112379 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1160 (170932 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1464 (107057 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 946 (501470 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1161 (179277 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 939 (110960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 946 (111306 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 60, first atom 946 (154885 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1162 (110344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 947 (131000 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1414 (211785 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1414 (178503 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1413 (106329 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 76, first atom 1160 (133036 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1654 (113061 -> 100000)
+Warn: 213 atom(s) hit accel clamp on step 14, first atom 0 (304292 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 15, first atom 232 (173330 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 16, first atom 306 (237578 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 17, first atom 228 (221613 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 18, first atom 546 (132123 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 19, first atom 935 (127331 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 20, first atom 546 (208310 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 21, first atom 1055 (332547 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 22, first atom 1003 (239327 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 23, first atom 979 (214892 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 24, first atom 937 (123747 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 25, first atom 939 (326474 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 26, first atom 936 (128399 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 27, first atom 938 (119925 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 28, first atom 735 (144955 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 939 (749515 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 30, first atom 939 (1321566 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 31, first atom 1079 (104496 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 32, first atom 1057 (104887 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 945 (272363 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 34, first atom 945 (143949 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 35, first atom 945 (188938 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 36, first atom 1009 (912817 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 938 (156544 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 38, first atom 945 (114494 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 39, first atom 938 (188786 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 40, first atom 232 (132296 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 41, first atom 945 (120151 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 42, first atom 945 (102718 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1158 (135128 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 1156 (110308 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 938 (107056 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 938 (125903 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1415 (230238 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1482 (100458 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 49, first atom 938 (113370 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1238 (132556 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1404 (158354 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1162 (134788 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 496 (104740 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 54, first atom 1059 (110919 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 55, first atom 1404 (252770 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 56, first atom 1117 (107420 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 57, first atom 1200 (124321 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1377 (122419 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1416 (116644 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1404 (103810 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1475 (120622 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 62, first atom 1153 (163342 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1416 (146164 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1203 (113614 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 65, first atom 1109 (101152 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 66, first atom 1413 (2054352 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 67, first atom 496 (144697 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 68, first atom 1413 (781194 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 1415 (153755 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 71, first atom 1234 (100516 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 72, first atom 1415 (204941 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 73, first atom 1416 (847864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1416 (663289 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 75, first atom 1225 (147306 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 79, first atom 1053 (128289 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1414 (562867 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1414 (1397126 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 84, first atom 1415 (110477 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1652 (148630 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 86, first atom 1465 (110757 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 87, first atom 1413 (534523 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 88, first atom 1392 (118807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1683 (167326 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 90, first atom 1415 (145529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1416 (231207 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 105, first atom 1413 (102946 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 967 (446374 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1130 (143793 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 962 (123757 -> 100000)
+Warn: 199 atom(s) hit accel clamp on step 3, first atom 0 (300432 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 4, first atom 992 (131063 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 5, first atom 309 (249589 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 6, first atom 231 (174213 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 7, first atom 503 (143135 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 8, first atom 950 (157192 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 1016 (224020 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 1003 (112208 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 1003 (162861 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 941 (297515 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 941 (285633 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 992 (131519 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1016 (195100 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 16, first atom 502 (114496 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1209 (128716 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1279 (100588 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1055 (102614 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1100 (205092 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1100 (155373 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1201 (104426 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1175 (120272 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1166 (170191 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1100 (136596 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 1004 (144368 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 27, first atom 1233 (122695 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1165 (139144 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1427 (110295 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 30, first atom 1003 (241009 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1172 (145032 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1430 (176877 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1016 (133214 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1003 (126992 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1003 (106627 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1431 (167664 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 993 (274806 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 38, first atom 1003 (115106 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1172 (139546 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1175 (132512 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1477 (434996 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1434 (192423 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1477 (253642 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1430 (100649 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1351 (120493 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1171 (117171 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1171 (101271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1174 (103327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1418 (110492 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1176 (107020 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1387 (180053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1351 (100787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1360 (110266 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1003 (170587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1173 (137044 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1488 (114428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1174 (108671 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1501 (102964 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1152 (423209 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1152 (156544 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 7, first atom 0 (305289 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 8, first atom 936 (211739 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 9, first atom 306 (242884 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 10, first atom 85 (114740 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 11, first atom 500 (129151 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 937 (259915 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 13, first atom 946 (107754 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 14, first atom 991 (110638 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 15, first atom 937 (200962 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 16, first atom 937 (191069 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 77 (129430 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 18, first atom 0 (217869 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 938 (311056 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 938 (162030 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 21, first atom 1012 (389176 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 22, first atom 936 (120324 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 940 (188586 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1055 (149660 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 936 (189157 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 946 (206231 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 937 (113026 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 28, first atom 946 (196088 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 29, first atom 947 (282457 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 946 (201276 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 946 (189002 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1038 (166619 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 946 (280583 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 34, first atom 1026 (257601 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1004 (119328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 946 (115004 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 947 (105079 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1004 (102875 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1111 (119834 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 954 (109124 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1418 (177545 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1020 (200493 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 953 (105881 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1418 (102445 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1111 (120591 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1055 (129256 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1026 (150025 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1382 (108369 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1418 (174477 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1026 (175963 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1118 (141304 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1119 (645071 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 54, first atom 1026 (109888 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1405 (868990 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1405 (741697 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1405 (132508 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1489 (102647 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1119 (120091 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1418 (114632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1422 (121888 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1118 (201939 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1826 (103446 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1239 (109814 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1418 (112115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1118 (113003 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1119 (102702 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1828 (109689 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1829 (151721 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.45 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6210 / 6247 solvent mols in 417 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46595 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 974 (161885 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1378 (129946 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.03 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6142 / 6200 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44251 ms
+Initializing solvent molecules...
+Solvent-free vol: 186.03 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6142 / 6200 solvent mols in 413 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44791 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1150 (391629 -> 100000)
+Warn: 208 atom(s) hit accel clamp on step 1, first atom 0 (304808 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 2, first atom 934 (270028 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 3, first atom 168 (171769 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 489 (137012 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 5, first atom 500 (118841 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 935 (179968 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 7, first atom 169 (114942 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 989 (170492 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 989 (250297 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 938 (164908 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 938 (144764 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 969 (117833 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 938 (108192 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 938 (126746 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1195 (180755 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 938 (531534 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 937 (109618 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1078 (159502 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 937 (102837 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 944 (149318 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1109 (138225 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 937 (729917 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1107 (190532 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 934 (101982 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1078 (114668 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1373 (138778 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 950 (138577 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 1105 (195873 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1041 (103774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1107 (100212 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1114 (104334 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 997 (112970 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1104 (176243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1408 (216642 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1054 (111301 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 951 (139331 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1420 (230094 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1378 (101303 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1009 (110943 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1469 (108141 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1004 (137637 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1469 (266749 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1419 (257474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1419 (268231 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1469 (150754 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1469 (116273 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1109 (132992 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1470 (114641 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1469 (111236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1107 (123549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1420 (117441 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1469 (222504 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1469 (106086 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 965 (217378 -> 100000)
+Warn: 206 atom(s) hit accel clamp on step 1, first atom 0 (300614 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 235 (248229 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 3, first atom 309 (243883 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 4, first atom 492 (138977 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 5, first atom 503 (113532 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 939 (104247 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 7, first atom 1014 (159304 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 1001 (143922 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 1001 (218833 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 939 (188914 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 939 (475796 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 939 (802599 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 939 (105290 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 235 (138361 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1069 (118314 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 939 (134752 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1264 (153149 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 235 (124393 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1426 (251087 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1173 (129142 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1014 (232867 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1014 (108771 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1172 (326760 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1069 (117390 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1090 (196269 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 1001 (183983 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 1162 (125196 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1172 (931824 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 1162 (110119 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1162 (132325 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1002 (107127 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1162 (116658 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1423 (130758 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1250 (183233 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1247 (124457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1489 (181274 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1390 (174080 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1267 (110035 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1478 (150875 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 1064 (134110 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 236 (106177 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1014 (107373 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1171 (180207 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1018 (101567 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1349 (110131 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1169 (131984 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1171 (115949 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1349 (104331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1390 (116392 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1432 (124113 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1494 (144909 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1502 (107342 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1502 (102583 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1171 (154776 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1171 (125997 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1502 (115055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1821 (241497 -> 100000)
+Warn: 213 atom(s) hit accel clamp on step 6, first atom 0 (304413 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 7, first atom 232 (253702 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 8, first atom 306 (249804 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 9, first atom 85 (101247 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 10, first atom 500 (140942 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 935 (147034 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 978 (115693 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 13, first atom 116 (104760 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 14, first atom 978 (129290 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 15, first atom 938 (138719 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 16, first atom 1002 (266073 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 978 (146282 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 937 (516544 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 19, first atom 232 (139747 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 20, first atom 232 (116938 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 943 (155300 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 1066 (312420 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 935 (208711 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 935 (332789 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 935 (143432 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 26, first atom 938 (134068 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 27, first atom 937 (211976 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 28, first atom 945 (488989 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1078 (298733 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 938 (159910 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 938 (137708 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1150 (159385 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1322 (102683 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 34, first atom 1024 (108231 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1115 (149322 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 1052 (103747 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 37, first atom 942 (146102 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1037 (120361 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 1054 (211463 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1037 (184472 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 41, first atom 1114 (148498 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1150 (137579 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1024 (105423 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1161 (171427 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 45, first atom 1155 (118082 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 46, first atom 1114 (116315 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1053 (160288 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1037 (105826 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1337 (112171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1324 (141145 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1024 (159641 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1337 (125052 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 938 (150877 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1160 (315903 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1160 (239538 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 946 (155021 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 937 (118353 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1477 (102668 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1152 (255853 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 76, first atom 1407 (110511 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1420 (108674 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.46 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6210 / 6248 solvent mols in 405 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 46240 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 973 (135019 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1022 (127020 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.04 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6143 / 6200 solvent mols in 380 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41930 ms
+Initializing solvent molecules...
+Solvent-free vol: 186.04 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6143 / 6200 solvent mols in 381 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42093 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 959 (118323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1127 (130937 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 959 (106654 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 5, first atom 0 (138631 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 6, first atom 235 (110140 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 7, first atom 309 (242499 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 8, first atom 88 (103682 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 9, first atom 503 (146690 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 947 (239458 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 1013 (212215 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 119 (133866 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 1000 (133044 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 14, first atom 1013 (291343 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 15, first atom 1013 (234973 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 1013 (190048 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1165 (137432 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 1013 (175058 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 989 (101374 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1214 (130217 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 499 (122049 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1013 (128817 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1164 (118944 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 1035 (158433 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1013 (455020 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1013 (225372 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1067 (144481 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1233 (115402 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1089 (107595 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 30, first atom 1170 (187391 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1204 (117250 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1050 (244051 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 990 (152436 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1416 (110806 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1425 (1720949 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1088 (100383 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1356 (129900 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1210 (104813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1426 (113874 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1426 (203338 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1348 (113928 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1064 (118242 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1230 (113587 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1423 (143730 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1063 (187129 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 48, first atom 1332 (163423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1485 (161161 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1162 (189044 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1487 (124375 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1836 (337758 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1063 (168426 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1427 (100714 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1427 (143594 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1427 (102008 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1427 (214152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1837 (111005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1425 (109436 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1810 (254683 -> 100000)
+Warn: 212 atom(s) hit accel clamp on step 6, first atom 0 (304950 -> 100000)
+Warn: 98 atom(s) hit accel clamp on step 7, first atom 232 (184025 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 8, first atom 168 (167104 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 9, first atom 228 (126602 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 10, first atom 488 (109295 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 11, first atom 933 (434121 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 1001 (248594 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 13, first atom 934 (127128 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 14, first atom 977 (106432 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 15, first atom 937 (141170 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 16, first atom 934 (137546 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 934 (165594 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 934 (127345 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 19, first atom 1001 (192303 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1023 (102331 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1001 (208038 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 936 (107910 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1244 (109233 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1423 (154958 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 936 (2106813 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 26, first atom 936 (1375917 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 27, first atom 936 (186098 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 944 (128230 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 936 (133517 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 936 (139693 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 949 (195196 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 936 (300487 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1038 (283754 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1037 (102044 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 978 (116830 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1044 (182385 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 939 (119113 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1199 (225144 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1221 (448601 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1052 (110682 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1413 (109749 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1109 (196948 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1051 (125353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1218 (109362 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1405 (102008 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1483 (110525 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 48, first atom 1003 (199479 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 991 (123765 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1407 (144259 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1368 (120280 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1106 (113600 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1024 (109598 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1237 (124447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 943 (106043 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1473 (113254 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1418 (108621 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1465 (115917 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1051 (142506 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 959 (145127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1127 (134062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 959 (118231 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 4, first atom 0 (302769 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 5, first atom 235 (119386 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 6, first atom 302 (139427 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 7, first atom 88 (112597 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 503 (137219 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 9, first atom 1001 (167718 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 10, first atom 939 (148936 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 11, first atom 1000 (128578 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 1000 (236400 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 13, first atom 937 (105402 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 14, first atom 939 (134211 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 15, first atom 989 (107860 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1013 (134826 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 17, first atom 1000 (100355 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1035 (133690 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 1077 (482651 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 1077 (113292 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1077 (380195 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1077 (266714 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1232 (221750 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 1047 (126528 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1068 (104541 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 26, first atom 1047 (253576 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 27, first atom 1077 (106176 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1068 (235654 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 29, first atom 1068 (107603 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 1077 (112117 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1170 (220968 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 32, first atom 1099 (123305 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1423 (155104 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1056 (130712 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1023 (157390 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1161 (216091 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1014 (177472 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1428 (103916 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1016 (104788 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1165 (129002 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1427 (124474 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1063 (160601 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1427 (1565414 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1172 (217919 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1170 (191425 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1173 (107318 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1173 (117014 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1170 (281073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1427 (374291 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1281 (119317 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1439 (108325 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1427 (240849 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1172 (135962 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1427 (100852 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1487 (100343 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1234 (114813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1426 (122010 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1234 (107475 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1164 (104467 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1173 (233460 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1171 (246305 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1171 (101701 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1810 (254677 -> 100000)
+Warn: 216 atom(s) hit accel clamp on step 6, first atom 0 (305415 -> 100000)
+Warn: 100 atom(s) hit accel clamp on step 7, first atom 232 (157252 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 8, first atom 168 (199200 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 9, first atom 85 (100901 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 10, first atom 500 (133555 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 11, first atom 57 (108877 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 977 (160975 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 13, first atom 934 (160751 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 14, first atom 956 (191033 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 15, first atom 494 (316122 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 16, first atom 934 (166271 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 494 (112134 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 494 (277996 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 19, first atom 937 (214228 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 20, first atom 937 (381197 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 937 (244546 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 1010 (106161 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 1136 (207453 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 933 (102729 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 936 (646042 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 943 (831870 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 27, first atom 944 (280012 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 944 (132275 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 29, first atom 944 (166533 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 30, first atom 949 (343667 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 31, first atom 949 (162707 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 32, first atom 949 (132634 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 33, first atom 988 (177754 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 945 (111846 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 35, first atom 1001 (129952 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1105 (107040 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 1001 (138694 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1105 (121634 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1413 (120233 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1149 (129175 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1402 (152640 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1109 (2085897 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1023 (107981 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1402 (116974 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1372 (101890 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1409 (237749 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1402 (175975 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 943 (116033 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1057 (102502 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1104 (108456 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1415 (118128 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1005 (103081 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1126 (170263 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1005 (137210 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1402 (117786 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1336 (100910 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1415 (116233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1486 (106934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 946 (127854 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1254 (202428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1254 (117258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1054 (262681 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1054 (396398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1054 (339836 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1055 (214536 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1055 (191797 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 98, first atom 1283 (617986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 99, first atom 361 (111822 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 100, first atom 353 (146749 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 101, first atom 1253 (152494 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 102, first atom 1282 (730996 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 103, first atom 1253 (201382 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 104, first atom 1255 (120895 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 105, first atom 1317 (649849 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 106, first atom 1283 (116324 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 107, first atom 1255 (235996 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 108, first atom 1255 (116240 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 109, first atom 1255 (188919 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 110, first atom 1255 (237887 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 111, first atom 1255 (172773 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 112, first atom 1255 (294175 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 113, first atom 1255 (151856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1256 (105854 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 115, first atom 1342 (482978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 116, first atom 1342 (312133 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 117, first atom 1342 (160257 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 118, first atom 1319 (111059 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 119, first atom 1317 (116203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 121, first atom 1256 (114924 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 124, first atom 1282 (116873 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 145, first atom 1765 (166268 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 148, first atom 1458 (396062 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 149, first atom 1458 (424690 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 150, first atom 536 (114134 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 151, first atom 948 (443655 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 152, first atom 18 (117148 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 153, first atom 1447 (124621 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 154, first atom 1448 (165671 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 155, first atom 697 (236439 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 156, first atom 1310 (481331 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 157, first atom 1041 (147289 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 158, first atom 1457 (210044 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 159, first atom 1448 (164240 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 160, first atom 948 (202515 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 161, first atom 677 (100119 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 162, first atom 439 (254818 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 163, first atom 1308 (108155 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 164, first atom 1338 (160040 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 165, first atom 1352 (2186656 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 166, first atom 506 (299685 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 167, first atom 513 (137369 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 168, first atom 1010 (103436 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 169, first atom 935 (1125814 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 170, first atom 935 (4131770 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 171, first atom 1091 (337248 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 172, first atom 154 (135637 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 173, first atom 16 (249495 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 174, first atom 1395 (121744 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 175, first atom 1434 (140672 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 176, first atom 1 (157416 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 177, first atom 16 (116832 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 178, first atom 196 (179839 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 179, first atom 1 (103391 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 180, first atom 458 (263210 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 181, first atom 156 (342025 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 182, first atom 153 (186872 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 183, first atom 153 (173351 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 184, first atom 471 (176964 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 185, first atom 170 (109200 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 186, first atom 170 (266971 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 187, first atom 473 (114936 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 188, first atom 468 (163338 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 189, first atom 505 (183121 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 190, first atom 246 (119174 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 191, first atom 891 (345684 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 192, first atom 0 (205418 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 193, first atom 512 (129790 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 194, first atom 511 (138377 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 195, first atom 505 (151659 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 196, first atom 937 (4142472 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 197, first atom 5 (343222 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 198, first atom 369 (111882 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 199, first atom 33 (101703 -> 100000)
+Warn: 102 atom(s) hit accel clamp on step 200, first atom 27 (263382 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 201, first atom 2 (206653 -> 100000)
+Warn: 106 atom(s) hit accel clamp on step 202, first atom 36 (183924 -> 100000)
+Warn: 125 atom(s) hit accel clamp on step 203, first atom 72 (313028 -> 100000)
+Warn: 132 atom(s) hit accel clamp on step 204, first atom 48 (106656 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 205, first atom 157 (105694 -> 100000)
+Warn: 171 atom(s) hit accel clamp on step 206, first atom 116 (266352 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 207, first atom 1 (100451 -> 100000)
+Warn: 214 atom(s) hit accel clamp on step 208, first atom 113 (122404 -> 100000)
+Warn: 217 atom(s) hit accel clamp on step 209, first atom 4 (291478 -> 100000)
+Warn: 249 atom(s) hit accel clamp on step 210, first atom 1 (100591 -> 100000)
+Warn: 258 atom(s) hit accel clamp on step 211, first atom 1 (138149 -> 100000)
+Warn: 248 atom(s) hit accel clamp on step 212, first atom 100 (104380 -> 100000)
+Warn: 270 atom(s) hit accel clamp on step 213, first atom 77 (115546 -> 100000)
+Warn: 305 atom(s) hit accel clamp on step 214, first atom 0 (124491 -> 100000)
+Warn: 290 atom(s) hit accel clamp on step 215, first atom 9 (353785 -> 100000)
+Warn: 317 atom(s) hit accel clamp on step 216, first atom 25 (137389 -> 100000)
+Warn: 379 atom(s) hit accel clamp on step 217, first atom 80 (289605 -> 100000)
+Warn: 411 atom(s) hit accel clamp on step 218, first atom 14 (125092 -> 100000)
+Warn: 456 atom(s) hit accel clamp on step 219, first atom 49 (122421 -> 100000)
+Warn: 458 atom(s) hit accel clamp on step 220, first atom 28 (187989 -> 100000)
+Warn: 489 atom(s) hit accel clamp on step 221, first atom 12 (102290 -> 100000)
+Warn: 525 atom(s) hit accel clamp on step 222, first atom 21 (364446 -> 100000)
+Warn: 567 atom(s) hit accel clamp on step 223, first atom 3 (265042 -> 100000)
+Warn: 589 atom(s) hit accel clamp on step 224, first atom 1 (161310 -> 100000)
+Warn: 649 atom(s) hit accel clamp on step 225, first atom 4 (115473 -> 100000)
+Warn: 703 atom(s) hit accel clamp on step 226, first atom 12 (342619 -> 100000)
+Warn: 706 atom(s) hit accel clamp on step 227, first atom 8 (304833 -> 100000)
+Warn: 724 atom(s) hit accel clamp on step 228, first atom 10 (360373 -> 100000)
+Warn: 821 atom(s) hit accel clamp on step 229, first atom 5 (133247 -> 100000)
+Warn: 861 atom(s) hit accel clamp on step 230, first atom 5 (113399 -> 100000)
+Warn: 885 atom(s) hit accel clamp on step 231, first atom 16 (106344 -> 100000)
+Warn: 949 atom(s) hit accel clamp on step 232, first atom 4 (350229 -> 100000)
+Warn: 949 atom(s) hit accel clamp on step 233, first atom 16 (227640 -> 100000)
+Warn: 986 atom(s) hit accel clamp on step 234, first atom 1 (314244 -> 100000)
+Warn: 1036 atom(s) hit accel clamp on step 235, first atom 1 (225968 -> 100000)
+Warn: 1019 atom(s) hit accel clamp on step 236, first atom 1 (368582 -> 100000)
+Warn: 1104 atom(s) hit accel clamp on step 237, first atom 1 (165162 -> 100000)
+Warn: 1120 atom(s) hit accel clamp on step 238, first atom 0 (322337 -> 100000)
+Warn: 1108 atom(s) hit accel clamp on step 239, first atom 1 (351063 -> 100000)
+Warn: 1156 atom(s) hit accel clamp on step 240, first atom 6 (106351 -> 100000)
+Warn: 1179 atom(s) hit accel clamp on step 241, first atom 0 (295983 -> 100000)
+Warn: 1214 atom(s) hit accel clamp on step 242, first atom 1 (380241 -> 100000)
+Warn: 1272 atom(s) hit accel clamp on step 243, first atom 0 (162975 -> 100000)
+Warn: 1251 atom(s) hit accel clamp on step 244, first atom 1 (568050 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.44 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6208 / 6247 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40227 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 959 (671731 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1387 (143695 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 959 (110513 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.02 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6141 / 6200 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38949 ms
+Initializing solvent molecules...
+Solvent-free vol: 186.02 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6141 / 6200 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39782 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1821 (318426 -> 100000)
+Warn: 220 atom(s) hit accel clamp on step 6, first atom 0 (305452 -> 100000)
+Warn: 98 atom(s) hit accel clamp on step 7, first atom 235 (142701 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 8, first atom 309 (239404 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 9, first atom 88 (106192 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 10, first atom 503 (100654 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 11, first atom 936 (688938 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 185 (159975 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 937 (132133 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 936 (246689 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 15, first atom 936 (117250 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 16, first atom 937 (188250 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 937 (154569 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 18, first atom 959 (105087 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 19, first atom 936 (143937 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 20, first atom 940 (2484633 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 21, first atom 940 (1080737 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 22, first atom 939 (111482 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 23, first atom 1001 (104410 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 24, first atom 964 (141834 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 936 (111555 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 946 (439483 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 970 (100146 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 948 (133773 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 29, first atom 939 (174947 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1161 (108010 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1046 (116992 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1171 (329690 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1063 (109451 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 959 (108636 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 35, first atom 989 (124346 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1055 (121189 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 37, first atom 941 (126544 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1167 (100659 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 39, first atom 959 (135127 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1167 (115012 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1160 (107280 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1167 (193076 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 951 (165536 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1016 (106824 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 951 (218265 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 951 (221917 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 47, first atom 966 (188203 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1428 (100448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1493 (123034 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1383 (104722 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1427 (163254 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1427 (228315 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1427 (197336 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1116 (231835 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1367 (138540 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1332 (119760 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1219 (122115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1427 (135278 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1096 (113542 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1476 (113896 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 957 (4212282 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 1, first atom 56 (106522 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 2, first atom 957 (130549 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 3, first atom 311 (244610 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 233 (177140 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 5, first atom 505 (122577 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 995 (105049 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 1019 (122939 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 965 (136169 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 1006 (178495 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 1019 (121048 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 11, first atom 1019 (126167 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 995 (115751 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 13, first atom 1019 (145829 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 237 (141046 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1019 (112132 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1019 (114323 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1245 (120067 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1074 (173669 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 1074 (133520 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1074 (137780 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1174 (115591 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1169 (214782 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1103 (112940 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1252 (472589 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1167 (117533 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1174 (189384 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1070 (111427 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1174 (111772 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1056 (134550 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1434 (185309 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1423 (388722 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1494 (132539 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1285 (166118 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1434 (186925 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1482 (165013 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1021 (131997 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1434 (463092 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1070 (126060 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1217 (129487 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1492 (751695 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1843 (103806 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1495 (112896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1176 (142217 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1494 (186300 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1528 (104342 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1176 (108489 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1176 (119038 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1845 (116958 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1493 (201024 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1481 (105996 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1445 (104398 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 963 (148515 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 5, first atom 73 (355437 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 6, first atom 234 (117668 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 7, first atom 308 (237346 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 8, first atom 234 (163950 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 9, first atom 502 (146258 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 985 (111915 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 1009 (156738 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 12, first atom 1016 (107817 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 13, first atom 996 (102138 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 1009 (153260 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 15, first atom 996 (105694 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1009 (141607 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 1009 (117438 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 1031 (107285 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1030 (105562 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 1009 (200299 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1009 (115943 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 1226 (102724 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1166 (213534 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 1009 (113723 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1470 (214635 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 1345 (115414 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1074 (173972 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 1085 (108533 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 29, first atom 1158 (443667 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1158 (171878 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1344 (141591 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 548 (131745 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 986 (180311 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1168 (379974 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1329 (210069 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1059 (215787 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1216 (131373 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1344 (187821 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1010 (118379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1419 (101829 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1422 (101170 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1231 (102060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1344 (148982 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1226 (219577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1415 (180733 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1226 (145001 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1464 (110186 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1418 (110428 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1380 (108421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1424 (118294 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1423 (118742 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1481 (105884 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1489 (110348 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1472 (105368 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1424 (104022 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1476 (145748 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1424 (100188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1484 (216847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1484 (124055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1484 (109291 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1484 (214521 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.48 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6209 / 6248 solvent mols in 399 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45763 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 958 (157314 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1128 (100132 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.06 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6143 / 6201 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44989 ms
+Initializing solvent molecules...
+Solvent-free vol: 186.06 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6143 / 6201 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44183 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 940 (118135 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 1, first atom 51 (105223 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 961 (128758 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 3, first atom 306 (242664 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 228 (172381 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 5, first atom 558 (126994 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 958 (101070 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 7, first atom 1024 (102451 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 1003 (209048 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 1003 (452556 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 991 (174528 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 11, first atom 1003 (120359 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 979 (134989 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 228 (137132 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 232 (133993 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1058 (108115 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1003 (144855 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1079 (112201 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1058 (133590 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 991 (106990 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1162 (208324 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1003 (117216 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1003 (152719 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1189 (116386 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1417 (122439 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1151 (158442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1325 (114662 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1054 (113550 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1475 (127857 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1159 (133162 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1159 (424929 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 31, first atom 1046 (183397 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1159 (224336 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1006 (353709 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1409 (860259 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1004 (1279580 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1475 (117669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1159 (209447 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1042 (144630 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1326 (143622 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1230 (268873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1158 (125915 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1158 (359410 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1053 (113574 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1008 (119477 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1158 (142877 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1158 (134724 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1008 (154280 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1008 (122536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1004 (189801 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1004 (104937 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1163 (111887 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1163 (109207 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1008 (142038 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1409 (125799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1475 (101413 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1159 (207004 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1488 (116316 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1158 (141490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1266 (112490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1488 (118528 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1794 (216902 -> 100000)
+Warn: 215 atom(s) hit accel clamp on step 8, first atom 0 (304918 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 9, first atom 235 (131034 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 10, first atom 171 (124870 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 11, first atom 235 (140801 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 12, first atom 503 (118839 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 13, first atom 933 (686329 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 935 (126509 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 15, first atom 933 (233371 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 933 (709176 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 17, first atom 933 (271879 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 18, first atom 937 (128017 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 934 (111927 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 20, first atom 933 (127524 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 21, first atom 937 (148184 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 22, first atom 935 (426662 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 23, first atom 935 (161791 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 937 (106485 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1084 (111924 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 936 (122073 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 27, first atom 943 (274903 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 28, first atom 943 (230561 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 29, first atom 944 (165456 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 30, first atom 944 (396833 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 31, first atom 996 (106955 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1043 (214373 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1093 (108652 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1086 (183898 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 35, first atom 967 (120612 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 964 (233561 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 945 (251490 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 945 (297389 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 39, first atom 1143 (128953 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1169 (124147 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1216 (101207 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1413 (155424 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1417 (125290 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1123 (105922 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1411 (219263 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1011 (115959 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 47, first atom 1016 (212313 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1246 (114377 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1231 (108762 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1410 (101829 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1411 (112576 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1032 (164996 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1010 (100185 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1111 (110988 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1032 (158582 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1239 (129793 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1485 (119289 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1485 (177743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1485 (116757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1472 (165617 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1795 (537423 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1795 (103179 -> 100000)
+Warn: 219 atom(s) hit accel clamp on step 6, first atom 0 (304829 -> 100000)
+Warn: 97 atom(s) hit accel clamp on step 7, first atom 235 (107274 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 8, first atom 231 (105300 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 9, first atom 88 (105233 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 10, first atom 503 (147272 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 11, first atom 934 (507060 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 185 (262518 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 934 (416745 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 14, first atom 934 (501751 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 15, first atom 498 (150478 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 16, first atom 498 (143608 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 934 (182399 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 934 (123528 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 19, first atom 938 (1268424 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 934 (215783 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 937 (112336 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 22, first atom 938 (291800 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1010 (249618 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 937 (113908 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 25, first atom 944 (2130472 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 944 (2128211 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 303 (125967 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 499 (148970 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 1066 (160968 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 1159 (1164231 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1166 (960708 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 32, first atom 1158 (132511 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 33, first atom 1047 (167996 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 956 (121127 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 938 (113115 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 965 (191629 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 37, first atom 944 (150474 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 946 (132457 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1230 (175125 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1546 (162098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1063 (102203 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 962 (133956 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 960 (100899 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 45, first atom 945 (235764 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1428 (126576 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1032 (195718 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 48, first atom 1169 (104652 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 966 (101014 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1032 (101418 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1045 (174879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1228 (188007 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1543 (121856 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 944 (224699 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 959 (139648 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1227 (113726 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 944 (118812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 944 (217466 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 944 (169282 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 944 (116797 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1172 (101182 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 187.59 Cell vol: 211.09 (ų / 1,000). Dims: 56.14839:.2 x 63.69 x 59.02 Å
+Added 6215 / 6252 solvent mols in 384 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42975 ms
+Warn: 27 atom(s) hit accel clamp on step 0, first atom 949 (280047 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1335 (105715 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 186.13 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6143 / 6203 solvent mols in 383 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41629 ms
+Initializing solvent molecules...
+Solvent-free vol: 186.13 Cell vol: 209.70 (ų / 1,000). Dims: 56.14839:.2 x 63.68 x 58.65 Å
+Added 6143 / 6203 solvent mols in 380 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41883 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1799 (645373 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1799 (147415 -> 100000)
+Warn: 212 atom(s) hit accel clamp on step 9, first atom 0 (304563 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 10, first atom 232 (305322 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 11, first atom 1 (116524 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 12, first atom 85 (105382 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 13, first atom 926 (2725064 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 14, first atom 934 (111278 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 15, first atom 116 (127469 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 16, first atom 948 (565330 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 17, first atom 948 (522854 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 948 (272326 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 927 (110390 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 20, first atom 930 (132647 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 21, first atom 930 (126205 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 22, first atom 232 (129696 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 23, first atom 941 (110724 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 953 (511460 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1088 (196403 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 961 (300453 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 928 (135534 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 232 (127204 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 954 (109165 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 930 (239393 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 930 (107505 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1005 (138752 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1039 (131817 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1014 (113917 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1025 (124450 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 951 (101669 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 979 (117707 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1380 (104772 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 39, first atom 936 (178307 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1025 (113930 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 937 (101917 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1052 (135893 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 941 (185830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 954 (124859 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1399 (128369 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1160 (104421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1160 (136462 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1006 (104951 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 50, first atom 1006 (101849 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 958 (130169 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1025 (101270 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1058 (174142 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 929 (229506 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1214 (133106 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1003 (261706 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1003 (122690 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1229 (137600 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1052 (116345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1270 (100460 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1270 (100529 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1094 (104639 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 1, first atom 47 (106564 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 228 (250034 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 3, first atom 302 (252992 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 4, first atom 113 (102978 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 554 (121514 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 990 (532918 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 7, first atom 990 (144563 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 8, first atom 977 (140952 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 977 (245508 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 966 (114170 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 901 (105981 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 990 (145236 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 13, first atom 977 (117346 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1068 (176171 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 990 (143824 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1007 (231634 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 983 (106046 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1067 (100896 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 855 (136600 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 981 (210396 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 855 (155468 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1212 (107893 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1231 (245886 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1338 (112674 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1338 (123575 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1142 (1033086 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1150 (129431 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1027 (117527 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1041 (120374 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 995 (497018 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1151 (102998 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 32, first atom 1006 (102173 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 982 (138186 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1522 (102465 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1076 (121367 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1759 (107058 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 1046 (168578 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1029 (125070 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1340 (147921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1320 (108960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1320 (103168 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1335 (131396 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1151 (123581 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1040 (112069 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1149 (102023 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1477 (574801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1373 (105686 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1636 (132791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1150 (111374 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1519 (165871 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1044 (102330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1799 (375540 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1799 (123716 -> 100000)
+Warn: 215 atom(s) hit accel clamp on step 12, first atom 0 (302744 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 13, first atom 232 (246624 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 14, first atom 306 (246968 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 15, first atom 85 (156841 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 16, first atom 926 (2736860 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 17, first atom 948 (826943 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 18, first atom 182 (189526 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 19, first atom 927 (330297 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 20, first atom 948 (301953 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 21, first atom 948 (178912 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 22, first atom 926 (319053 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 948 (462794 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 930 (100466 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 25, first atom 232 (122618 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 956 (159412 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 27, first atom 930 (119422 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 941 (109633 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1058 (553177 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 30, first atom 961 (103295 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 930 (113476 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 930 (123699 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1061 (225460 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 941 (135519 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1243 (118112 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1025 (243276 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 941 (153851 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 231 (114110 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 39, first atom 941 (135596 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 957 (372048 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 1006 (153517 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1059 (125652 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1005 (109535 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1054 (139150 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1003 (753310 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1517 (106650 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1068 (113848 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 48, first atom 929 (125464 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1068 (103958 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1153 (105566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1079 (119364 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1024 (109878 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1153 (120267 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 960 (115174 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1205 (137839 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1364 (103352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1154 (134059 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1501 (166266 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1154 (192918 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1154 (133793 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1004 (103824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1052 (120025 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 947 (125895 -> 100000)
+Warn: 202 atom(s) hit accel clamp on step 1, first atom 50 (105043 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 231 (249783 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 3, first atom 305 (244067 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 116 (108648 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 557 (136031 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 977 (110245 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 1001 (183220 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 8, first atom 988 (148419 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 9, first atom 988 (257041 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 1001 (241103 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 904 (106757 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 977 (129248 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 13, first atom 1022 (232213 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 968 (139616 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1059 (174258 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 1078 (136073 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1078 (137389 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 994 (165639 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1057 (333485 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 992 (151499 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1418 (128368 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1001 (263027 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1001 (332895 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1152 (148495 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1152 (117046 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 988 (193056 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1152 (154275 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 1038 (163454 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 988 (105580 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1152 (207007 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1162 (399703 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1152 (154380 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1259 (101135 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1161 (102152 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1087 (120165 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1428 (124511 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1384 (171562 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1154 (168406 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1770 (149103 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1052 (112298 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1223 (102775 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1412 (100575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1769 (110461 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1488 (185088 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1162 (357436 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1162 (816837 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 988 (139774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1426 (135619 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1488 (104688 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1604 (154871 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1490 (101105 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1162 (557888 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1162 (153317 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1766 (218235 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 78, first atom 1497 (111775 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1161 (187539 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1765 (112151 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1492 (162676 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 1, first atom 0 (304858 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 2, first atom 232 (249706 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 3, first atom 168 (172481 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 117 (101396 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 5, first atom 232 (100357 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 945 (133855 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 7, first atom 169 (109329 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 933 (200438 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 945 (191065 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 10, first atom 925 (135369 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 496 (114154 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 924 (162173 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 13, first atom 1076 (134065 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 923 (105006 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 926 (517493 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 926 (264150 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 953 (672440 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 926 (152541 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 926 (513752 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 933 (262644 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 952 (171942 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 938 (116480 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 934 (112423 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 934 (193940 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 926 (259107 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1161 (102521 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 933 (120795 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 933 (186007 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1004 (101436 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1417 (114764 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1150 (257121 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 956 (102142 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1002 (104512 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1150 (102668 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1000 (2104690 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1104 (107635 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1000 (165111 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 935 (123291 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1150 (111803 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1050 (119188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 924 (127776 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1002 (120899 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1444 (149821 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1437 (130136 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 999 (104295 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1159 (103902 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1676 (490597 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1676 (170580 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1654 (167678 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1382 (119903 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1440 (141086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1443 (170223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1654 (132603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1382 (102788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 767 (138679 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1160 (112562 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1005 (100905 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1704 (254820 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1159 (107673 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1159 (251023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1159 (160813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1004 (122073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 933 (104255 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1827 (118245 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1686 (196341 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 79, first atom 1014 (178373 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1014 (1491647 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1022 (133914 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1160 (100421 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1685 (137731 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 504 (299493 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1679 (599055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1679 (774391 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1411 (122870 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1679 (160206 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1679 (129645 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 113, first atom 1538 (172569 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1538 (182549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 118, first atom 270 (100226 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 120, first atom 925 (102840 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 121, first atom 1564 (134745 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 122, first atom 1561 (274862 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 123, first atom 1561 (2452792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 125, first atom 1297 (216013 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 126, first atom 1190 (150213 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 127, first atom 1297 (219861 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 128, first atom 1190 (147000 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 129, first atom 1190 (445709 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 130, first atom 1190 (2101379 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 131, first atom 1190 (2095375 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 132, first atom 1174 (116992 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 134, first atom 1193 (110938 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 135, first atom 1190 (104601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 136, first atom 1307 (145309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 137, first atom 1301 (137924 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 138, first atom 1301 (126257 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 145, first atom 1498 (137104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 146, first atom 1806 (281329 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 147, first atom 1046 (1870160 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 148, first atom 1047 (1525506 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 149, first atom 1197 (271289 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 150, first atom 1044 (145529 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 151, first atom 96 (173954 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 152, first atom 1047 (174195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 153, first atom 1230 (229173 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 154, first atom 249 (122054 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 155, first atom 1046 (193185 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 156, first atom 1046 (1754753 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 157, first atom 1201 (168867 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 158, first atom 864 (120282 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 159, first atom 1008 (795410 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 161, first atom 1286 (360680 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 162, first atom 361 (159234 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 163, first atom 1033 (159749 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 164, first atom 1002 (392922 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 165, first atom 1003 (125355 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 166, first atom 1301 (163838 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 167, first atom 1003 (415430 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 168, first atom 1033 (2120886 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 169, first atom 1302 (145258 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 170, first atom 1175 (193173 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 172, first atom 1175 (136020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 173, first atom 1045 (207819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 174, first atom 1045 (146723 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 176, first atom 1034 (101131 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 177, first atom 1045 (115156 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 178, first atom 1196 (145527 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 179, first atom 1045 (260436 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 180, first atom 1045 (109910 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 181, first atom 1045 (110100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 182, first atom 1319 (106999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 185, first atom 1207 (116514 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 186, first atom 1045 (112318 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 187, first atom 1048 (144280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 188, first atom 1033 (105715 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 189, first atom 1295 (275995 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 190, first atom 1295 (290523 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 191, first atom 1295 (115830 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 192, first atom 1295 (362112 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 193, first atom 1295 (220120 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 194, first atom 1295 (253338 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 195, first atom 1287 (117824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 196, first atom 1287 (147294 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 198, first atom 1285 (145015 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 199, first atom 1312 (137396 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 200, first atom 1312 (127729 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 201, first atom 388 (175392 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 202, first atom 1030 (143082 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 203, first atom 1030 (154847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 204, first atom 1312 (142705 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 205, first atom 1030 (135028 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 206, first atom 1287 (109589 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 209, first atom 1758 (123558 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 211, first atom 1045 (111293 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 212, first atom 714 (261474 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 213, first atom 729 (130428 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 214, first atom 906 (131349 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 215, first atom 1145 (118714 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 216, first atom 398 (157355 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 217, first atom 714 (110156 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 218, first atom 1304 (2143386 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 219, first atom 1145 (187290 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 220, first atom 1313 (149175 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 221, first atom 921 (113882 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 222, first atom 1145 (264607 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 223, first atom 1291 (423775 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 224, first atom 905 (219957 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 225, first atom 1006 (359490 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 226, first atom 1145 (196935 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 227, first atom 1299 (133487 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 228, first atom 1191 (136922 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 229, first atom 341 (261334 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 230, first atom 1188 (462169 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 231, first atom 1140 (102391 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 232, first atom 1188 (348977 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 233, first atom 625 (175168 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 234, first atom 231 (203143 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 235, first atom 177 (346721 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 236, first atom 99 (344904 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 237, first atom 504 (199714 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 238, first atom 175 (167312 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 239, first atom 176 (276916 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 240, first atom 480 (117877 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 241, first atom 393 (132942 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 242, first atom 541 (260276 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 243, first atom 113 (112653 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 244, first atom 905 (169675 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 245, first atom 504 (309766 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 246, first atom 29 (299857 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 247, first atom 99 (126076 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 248, first atom 884 (160164 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 249, first atom 372 (174757 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 250, first atom 278 (154165 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 251, first atom 114 (197833 -> 100000)
+Warn: 100 atom(s) hit accel clamp on step 252, first atom 296 (111483 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 253, first atom 107 (125489 -> 100000)
+Warn: 94 atom(s) hit accel clamp on step 254, first atom 104 (344596 -> 100000)
+Warn: 117 atom(s) hit accel clamp on step 255, first atom 23 (347719 -> 100000)
+Warn: 125 atom(s) hit accel clamp on step 256, first atom 300 (228122 -> 100000)
+Warn: 156 atom(s) hit accel clamp on step 257, first atom 4 (116693 -> 100000)
+Warn: 146 atom(s) hit accel clamp on step 258, first atom 484 (148199 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 259, first atom 4 (359672 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 260, first atom 4 (355432 -> 100000)
+Warn: 217 atom(s) hit accel clamp on step 261, first atom 69 (185106 -> 100000)
+Warn: 245 atom(s) hit accel clamp on step 262, first atom 84 (341166 -> 100000)
+Warn: 271 atom(s) hit accel clamp on step 263, first atom 98 (115330 -> 100000)
+Warn: 243 atom(s) hit accel clamp on step 264, first atom 44 (192302 -> 100000)
+Warn: 270 atom(s) hit accel clamp on step 265, first atom 73 (296153 -> 100000)
+Warn: 318 atom(s) hit accel clamp on step 266, first atom 52 (103325 -> 100000)
+Warn: 339 atom(s) hit accel clamp on step 267, first atom 38 (188821 -> 100000)
+Warn: 359 atom(s) hit accel clamp on step 268, first atom 12 (173426 -> 100000)
+Warn: 435 atom(s) hit accel clamp on step 269, first atom 12 (165315 -> 100000)
+Warn: 456 atom(s) hit accel clamp on step 270, first atom 85 (175574 -> 100000)
+Warn: 471 atom(s) hit accel clamp on step 271, first atom 3 (116630 -> 100000)
+Warn: 544 atom(s) hit accel clamp on step 272, first atom 1 (175642 -> 100000)
+Warn: 558 atom(s) hit accel clamp on step 273, first atom 15 (305656 -> 100000)
+Warn: 598 atom(s) hit accel clamp on step 274, first atom 3 (205481 -> 100000)
+Warn: 620 atom(s) hit accel clamp on step 275, first atom 24 (117222 -> 100000)
+Warn: 687 atom(s) hit accel clamp on step 276, first atom 5 (112658 -> 100000)
+Warn: 694 atom(s) hit accel clamp on step 277, first atom 1 (323602 -> 100000)
+Warn: 769 atom(s) hit accel clamp on step 278, first atom 2 (406299 -> 100000)
+Warn: 800 atom(s) hit accel clamp on step 279, first atom 4 (139357 -> 100000)
+Warn: 817 atom(s) hit accel clamp on step 280, first atom 2 (127072 -> 100000)
+Warn: 851 atom(s) hit accel clamp on step 281, first atom 0 (151437 -> 100000)
+Warn: 914 atom(s) hit accel clamp on step 282, first atom 3 (123766 -> 100000)
+Warn: 964 atom(s) hit accel clamp on step 283, first atom 1 (221036 -> 100000)
+Warn: 1014 atom(s) hit accel clamp on step 284, first atom 1 (501647 -> 100000)
+Warn: 1046 atom(s) hit accel clamp on step 285, first atom 2 (215422 -> 100000)
+Warn: 1104 atom(s) hit accel clamp on step 286, first atom 0 (297818 -> 100000)
+Warn: 1071 atom(s) hit accel clamp on step 287, first atom 3 (487777 -> 100000)
+Warn: 1151 atom(s) hit accel clamp on step 288, first atom 0 (305792 -> 100000)
+Warn: 1170 atom(s) hit accel clamp on step 289, first atom 0 (141025 -> 100000)
+Warn: 1146 atom(s) hit accel clamp on step 290, first atom 5 (362782 -> 100000)
+Warn: 1145 atom(s) hit accel clamp on step 291, first atom 10 (295059 -> 100000)
+Warn: 1201 atom(s) hit accel clamp on step 292, first atom 1 (392672 -> 100000)
+Warn: 1239 atom(s) hit accel clamp on step 293, first atom 1 (143055 -> 100000)
+Warn: 1225 atom(s) hit accel clamp on step 294, first atom 3 (122710 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.64 Cell vol: 206.03 (ų / 1,000). Dims: 56.14839:.2 x 62.17 x 59.02 Å
+Added 6087 / 6087 solvent mols in 349 ms. Used 49418 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43454 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 947 (114279 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1018 (2836497 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1020 (115329 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1018 (367642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1018 (150853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1018 (127431 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1000 (123202 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.22 Cell vol: 204.67 (ų / 1,000). Dims: 56.14839:.2 x 62.15 x 58.65 Å
+Added 6019 / 6040 solvent mols in 395 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44031 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.22 Cell vol: 204.67 (ų / 1,000). Dims: 56.14839:.2 x 62.15 x 58.65 Å
+Added 6019 / 6040 solvent mols in 407 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44460 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1793 (804175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1793 (168125 -> 100000)
+Warn: 217 atom(s) hit accel clamp on step 7, first atom 0 (305868 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 8, first atom 232 (341647 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 9, first atom 1 (171985 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 10, first atom 489 (133474 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 11, first atom 546 (141335 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 927 (158879 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 13, first atom 182 (154754 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 947 (497484 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 15, first atom 546 (158014 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 16, first atom 947 (301466 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 956 (105213 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 928 (215700 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 19, first atom 925 (149835 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 947 (149286 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 929 (111470 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 929 (138228 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 926 (143644 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 960 (234397 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 25, first atom 928 (519584 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 26, first atom 928 (243864 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 27, first atom 935 (118256 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1085 (109709 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 29, first atom 231 (126233 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 1007 (124565 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 31, first atom 1007 (253270 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 32, first atom 932 (109736 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 33, first atom 232 (125105 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 34, first atom 935 (100488 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 978 (147403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 935 (143233 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 37, first atom 931 (118950 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1017 (113879 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1223 (121027 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1157 (1019461 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1157 (104734 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1477 (118413 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 935 (115661 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1157 (127426 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 45, first atom 936 (523002 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 935 (1585517 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 47, first atom 935 (325300 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 936 (204034 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 49, first atom 1160 (142691 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 50, first atom 936 (242456 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 936 (107362 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1222 (135544 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 53, first atom 1157 (376391 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1159 (110316 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 55, first atom 936 (112822 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1157 (135460 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 935 (153603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1412 (107780 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1157 (110394 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1157 (129582 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1488 (148920 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1382 (102657 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1409 (100922 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1381 (107433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1381 (112866 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1481 (107428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1157 (110969 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1481 (149720 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 73, first atom 1157 (107907 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1481 (238229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1422 (102635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1481 (173501 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 936 (112676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1481 (175144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1481 (102625 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1481 (132344 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1098 (184994 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1098 (104648 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 6, first atom 0 (109276 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 7, first atom 229 (270319 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 8, first atom 303 (252882 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 9, first atom 82 (107473 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 10, first atom 967 (206064 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 967 (136341 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 492 (146174 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 13, first atom 1045 (100896 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 14, first atom 979 (175500 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 902 (173477 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 991 (223556 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 967 (106747 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 991 (101457 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1075 (101358 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1013 (161755 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1013 (131262 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 980 (140289 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 23, first atom 492 (154685 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1141 (133896 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1013 (145465 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 991 (210757 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 991 (117064 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1013 (114261 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 29, first atom 1025 (206904 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1025 (161834 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 997 (122543 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 998 (110998 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1014 (214201 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1025 (125120 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1025 (148350 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 36, first atom 492 (139883 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 995 (127932 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1025 (134232 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1372 (110976 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1025 (140945 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 995 (123025 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 995 (130191 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1148 (104692 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1025 (147101 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1149 (401094 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 979 (103435 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1025 (121620 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1399 (812058 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1399 (167071 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1216 (141352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1399 (104325 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1250 (122028 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 1250 (100362 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1405 (209454 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1408 (435757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1408 (154927 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1225 (102001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1517 (125299 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1793 (804238 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1793 (165020 -> 100000)
+Warn: 212 atom(s) hit accel clamp on step 6, first atom 0 (305538 -> 100000)
+Warn: 98 atom(s) hit accel clamp on step 7, first atom 232 (286144 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 8, first atom 1 (172261 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 9, first atom 489 (135369 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 10, first atom 488 (100990 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 927 (106415 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 12, first atom 182 (127673 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 13, first atom 935 (105848 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 14, first atom 925 (147330 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 15, first atom 947 (587004 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 16, first atom 947 (327882 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 928 (121530 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 18, first atom 947 (127025 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 1078 (132315 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 232 (127381 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 21, first atom 929 (105904 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 955 (212533 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 23, first atom 928 (337812 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 928 (1704166 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 25, first atom 928 (433664 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 936 (113877 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 27, first atom 1035 (268739 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 28, first atom 947 (111619 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 29, first atom 947 (135150 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 30, first atom 555 (104260 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 31, first atom 994 (144163 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 32, first atom 948 (103148 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 33, first atom 948 (246776 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 34, first atom 948 (122366 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1035 (116394 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 36, first atom 926 (107384 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1157 (291897 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 38, first atom 947 (287060 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1382 (126866 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1003 (110395 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 948 (124450 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1158 (371903 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1410 (203142 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1482 (125161 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 956 (116482 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 47, first atom 941 (137546 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1410 (141079 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1340 (128916 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1160 (155365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1202 (115348 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1041 (163058 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1041 (115063 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1134 (116695 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1481 (327552 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1258 (115625 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1140 (116984 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1422 (104944 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 953 (182215 -> 100000)
+Warn: 202 atom(s) hit accel clamp on step 1, first atom 50 (102696 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 231 (248100 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 3, first atom 305 (239463 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 488 (136179 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 557 (100140 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 6, first atom 975 (120337 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 1051 (259055 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 986 (150121 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 986 (198618 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 975 (113063 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 999 (118201 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 544 (102248 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 986 (126081 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 999 (244044 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 994 (108810 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 994 (179917 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1009 (171021 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1054 (269516 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1005 (118848 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1159 (111548 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1230 (158173 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1054 (159512 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1054 (157390 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 987 (101399 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1149 (362931 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1006 (129199 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1148 (105038 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1408 (1399419 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1148 (138493 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1158 (124180 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1005 (194595 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 32, first atom 1005 (122662 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1158 (110655 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1148 (131856 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1413 (277532 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1159 (135235 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1763 (297271 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1004 (100388 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1759 (139879 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1380 (505966 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1380 (182054 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1338 (103489 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1253 (104985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1338 (193532 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1528 (105941 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1338 (231567 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1528 (113014 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1528 (108380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1410 (122326 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.78 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6123 / 6125 solvent mols in 421 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45062 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 951 (1157538 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 1, first atom 958 (138133 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 1263 (349152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1265 (189106 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1708 (123818 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1265 (137485 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.38 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6061 / 6078 solvent mols in 398 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44936 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.38 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6061 / 6078 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44743 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 942 (203397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 942 (100712 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 3, first atom 50 (103602 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 4, first atom 963 (105129 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 5, first atom 305 (243547 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 227 (175307 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 7, first atom 557 (269763 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 996 (199368 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 996 (108586 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 10, first atom 983 (136976 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 983 (261179 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 903 (124802 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 983 (289429 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 983 (236198 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 1048 (118043 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 983 (113851 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 996 (251074 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1071 (107567 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1144 (120535 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1177 (155315 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1262 (142283 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1030 (168157 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1220 (155510 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1146 (215558 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1030 (105964 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1144 (118558 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1145 (281255 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1226 (130622 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 996 (107484 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1047 (149551 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1000 (684233 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1000 (169273 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1039 (326667 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 999 (101696 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1223 (127193 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1468 (144852 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1469 (114991 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1046 (166820 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1468 (133434 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1397 (125582 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1472 (242606 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1468 (102021 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1331 (117096 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1367 (125460 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1160 (106368 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1397 (131035 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1459 (143354 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1468 (285568 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1401 (112715 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1401 (148130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1401 (204761 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1001 (136794 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1001 (151720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1479 (100648 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 948 (535810 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 2, first atom 70 (356332 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 3, first atom 942 (126749 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 4, first atom 305 (245485 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 5, first atom 227 (178125 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 557 (176800 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 7, first atom 972 (106813 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 942 (107578 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 983 (123882 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 10, first atom 983 (127940 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 903 (119899 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 12, first atom 983 (107470 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 972 (162167 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 984 (157853 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 996 (417120 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 996 (328228 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1218 (102469 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 984 (130823 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1224 (195259 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1247 (187805 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 230 (109954 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1154 (162034 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1292 (107172 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1515 (102769 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 984 (110856 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1144 (147121 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1155 (149010 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 984 (146617 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 1155 (301450 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1366 (101579 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1402 (288761 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1154 (145426 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1046 (213079 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1402 (117349 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 997 (667474 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1155 (230999 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 997 (184809 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1224 (278556 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1371 (125895 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1153 (124184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1047 (102884 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1399 (233002 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1001 (408114 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1001 (138064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1153 (750672 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1153 (203287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1410 (107070 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1154 (151086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1153 (124236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1401 (164111 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1000 (101016 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1153 (107332 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1479 (100535 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1155 (105193 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 942 (308054 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 4, first atom 70 (355161 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 5, first atom 972 (135084 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 6, first atom 305 (250088 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 7, first atom 227 (167803 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 557 (157374 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 9, first atom 972 (127833 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 1017 (111121 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 996 (212244 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 12, first atom 983 (136307 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 13, first atom 903 (125494 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 983 (131764 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 972 (207172 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 983 (111794 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 996 (391378 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 996 (232888 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1232 (138925 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1072 (270229 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1026 (106934 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1431 (122515 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1080 (107065 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1144 (125162 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1052 (109880 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1030 (107410 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1144 (211222 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1144 (157451 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 29, first atom 493 (119099 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1420 (103431 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1473 (145379 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1000 (106491 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1030 (172643 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1468 (517685 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 999 (121023 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1399 (184939 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 37, first atom 997 (1526568 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 997 (121036 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 997 (192713 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 997 (104190 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1407 (157307 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1371 (142871 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1154 (110367 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1213 (147929 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1213 (143512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1213 (115958 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1213 (104978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1254 (103380 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1331 (105377 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1254 (138302 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1407 (103522 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1398 (105833 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1331 (118050 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1458 (206270 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1458 (233882 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1460 (101251 -> 100000)
+Warn: 210 atom(s) hit accel clamp on step 1, first atom 0 (304766 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 2, first atom 923 (291476 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 3, first atom 168 (172157 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 117 (107561 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 5, first atom 933 (717313 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 923 (102289 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 7, first atom 169 (184846 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 8, first atom 924 (172199 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 9, first atom 944 (124885 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 985 (114658 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 944 (124740 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 974 (170161 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 924 (225431 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 924 (119636 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 926 (539196 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 926 (706097 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 952 (237441 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 926 (129943 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 926 (241758 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 933 (114836 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 998 (201554 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 948 (241152 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 946 (232696 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 934 (359197 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 945 (146776 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 985 (100907 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1146 (176301 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 944 (117218 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 933 (101634 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 953 (110302 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 998 (135109 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1001 (113122 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1098 (117574 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 934 (102351 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1507 (104591 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 934 (100765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1146 (152443 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1048 (155880 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1101 (408463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1101 (171800 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1048 (493259 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1158 (122244 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1101 (408144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1101 (161895 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1105 (406581 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1105 (142726 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1101 (111131 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1184 (132422 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1154 (125022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1101 (225869 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1157 (161064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1006 (107002 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.79 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6124 / 6125 solvent mols in 354 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39631 ms
+Warn: 23 atom(s) hit accel clamp on step 0, first atom 947 (618528 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1145 (126780 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1259 (104180 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1704 (113276 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1498 (102002 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 947 (101906 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.35 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6057 / 6077 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38566 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.35 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6057 / 6077 solvent mols in 352 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38697 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1096 (125930 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 1, first atom 0 (300584 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 228 (249373 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 3, first atom 302 (249321 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 4, first atom 113 (104311 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 5, first atom 554 (141213 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 922 (118700 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 554 (426423 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 554 (345091 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 9, first atom 554 (384884 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 921 (531912 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 921 (365849 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 987 (321481 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 987 (218893 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 626 (109412 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 987 (215687 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 987 (186773 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 1243 (461723 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 980 (157447 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1043 (241890 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1243 (135159 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 980 (102143 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 931 (103366 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1138 (139051 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1414 (234921 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1266 (126395 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 987 (108992 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1404 (157568 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1108 (103973 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1148 (116631 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1138 (134510 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1148 (327996 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1526 (1563828 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 931 (110640 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1482 (161958 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1482 (278962 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 988 (191496 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1148 (512612 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1462 (105517 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1473 (126829 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1453 (169278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1746 (163680 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 247 (260419 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 43, first atom 840 (160911 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 44, first atom 213 (131634 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 229 (265156 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 46, first atom 554 (102507 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 47, first atom 1148 (260537 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 48, first atom 922 (431293 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 49, first atom 273 (125144 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 50, first atom 623 (267078 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 51, first atom 1329 (126404 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1132 (106485 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 53, first atom 930 (107344 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 210 (202172 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1502 (260796 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1476 (124527 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 57, first atom 641 (116525 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 58, first atom 1133 (107003 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 59, first atom 1186 (117935 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 60, first atom 1119 (216105 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 61, first atom 637 (169229 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 62, first atom 1147 (174271 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 63, first atom 1134 (110931 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 64, first atom 1139 (124301 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 65, first atom 1138 (111299 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 66, first atom 1030 (102417 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 67, first atom 1163 (134762 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 68, first atom 951 (103003 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 69, first atom 1145 (123697 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 70, first atom 951 (106145 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 71, first atom 1145 (182201 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 72, first atom 1163 (277472 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 73, first atom 1145 (167851 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 74, first atom 1149 (115183 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 75, first atom 1502 (131617 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 76, first atom 1145 (124012 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 77, first atom 1184 (100109 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1145 (134860 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 79, first atom 1163 (118770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1145 (115261 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1564 (146898 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1163 (103304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1284 (1122641 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 84, first atom 1161 (359528 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1284 (154228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1148 (130072 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1571 (304198 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 88, first atom 1540 (128773 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 89, first atom 632 (147255 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 90, first atom 1280 (698630 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 91, first atom 1280 (145312 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 92, first atom 374 (259558 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 93, first atom 592 (260896 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 94, first atom 1365 (123111 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 95, first atom 358 (119241 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 96, first atom 1287 (522143 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 97, first atom 1274 (110513 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 98, first atom 1282 (106904 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 99, first atom 1283 (163219 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 100, first atom 1287 (1140679 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 101, first atom 372 (346891 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 102, first atom 319 (100139 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 103, first atom 1032 (150369 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 104, first atom 649 (174898 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 105, first atom 614 (100794 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 106, first atom 570 (348543 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 107, first atom 103 (124818 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 108, first atom 914 (145812 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 109, first atom 484 (218245 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 110, first atom 705 (259652 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 111, first atom 936 (368443 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 112, first atom 127 (164425 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 113, first atom 883 (165654 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 114, first atom 921 (113481 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 115, first atom 844 (225043 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 116, first atom 1017 (161075 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 117, first atom 92 (343683 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 118, first atom 936 (187155 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 119, first atom 839 (104200 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 120, first atom 6 (131497 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 121, first atom 914 (199592 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 122, first atom 914 (165734 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 123, first atom 297 (293722 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 124, first atom 584 (263698 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 125, first atom 450 (130314 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 126, first atom 301 (346941 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 127, first atom 911 (300032 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 128, first atom 835 (320866 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 129, first atom 367 (211482 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 130, first atom 139 (261821 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 131, first atom 7 (140063 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 132, first atom 139 (100293 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 133, first atom 266 (253347 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 134, first atom 422 (133509 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 135, first atom 324 (173899 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 136, first atom 148 (237785 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 137, first atom 144 (111854 -> 100000)
+Warn: 97 atom(s) hit accel clamp on step 138, first atom 473 (222367 -> 100000)
+Warn: 100 atom(s) hit accel clamp on step 139, first atom 149 (154992 -> 100000)
+Warn: 105 atom(s) hit accel clamp on step 140, first atom 113 (101136 -> 100000)
+Warn: 121 atom(s) hit accel clamp on step 141, first atom 252 (122024 -> 100000)
+Warn: 140 atom(s) hit accel clamp on step 142, first atom 0 (241774 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 143, first atom 68 (141180 -> 100000)
+Warn: 147 atom(s) hit accel clamp on step 144, first atom 247 (259162 -> 100000)
+Warn: 158 atom(s) hit accel clamp on step 145, first atom 76 (159341 -> 100000)
+Warn: 167 atom(s) hit accel clamp on step 146, first atom 1 (346992 -> 100000)
+Warn: 202 atom(s) hit accel clamp on step 147, first atom 6 (129607 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 148, first atom 13 (143485 -> 100000)
+Warn: 258 atom(s) hit accel clamp on step 149, first atom 3 (130604 -> 100000)
+Warn: 264 atom(s) hit accel clamp on step 150, first atom 76 (318749 -> 100000)
+Warn: 296 atom(s) hit accel clamp on step 151, first atom 3 (318093 -> 100000)
+Warn: 298 atom(s) hit accel clamp on step 152, first atom 3 (327475 -> 100000)
+Warn: 359 atom(s) hit accel clamp on step 153, first atom 5 (172427 -> 100000)
+Warn: 340 atom(s) hit accel clamp on step 154, first atom 0 (131129 -> 100000)
+Warn: 392 atom(s) hit accel clamp on step 155, first atom 12 (340139 -> 100000)
+Warn: 426 atom(s) hit accel clamp on step 156, first atom 3 (260084 -> 100000)
+Warn: 480 atom(s) hit accel clamp on step 157, first atom 50 (355836 -> 100000)
+Warn: 540 atom(s) hit accel clamp on step 158, first atom 34 (334194 -> 100000)
+Warn: 602 atom(s) hit accel clamp on step 159, first atom 47 (134378 -> 100000)
+Warn: 656 atom(s) hit accel clamp on step 160, first atom 25 (129780 -> 100000)
+Warn: 668 atom(s) hit accel clamp on step 161, first atom 28 (125463 -> 100000)
+Warn: 716 atom(s) hit accel clamp on step 162, first atom 15 (350862 -> 100000)
+Warn: 769 atom(s) hit accel clamp on step 163, first atom 0 (300475 -> 100000)
+Warn: 835 atom(s) hit accel clamp on step 164, first atom 3 (326892 -> 100000)
+Warn: 848 atom(s) hit accel clamp on step 165, first atom 3 (305223 -> 100000)
+Warn: 875 atom(s) hit accel clamp on step 166, first atom 1 (343285 -> 100000)
+Warn: 890 atom(s) hit accel clamp on step 167, first atom 10 (196330 -> 100000)
+Warn: 1002 atom(s) hit accel clamp on step 168, first atom 1 (343560 -> 100000)
+Warn: 1005 atom(s) hit accel clamp on step 169, first atom 0 (266158 -> 100000)
+Warn: 1037 atom(s) hit accel clamp on step 170, first atom 1 (624204 -> 100000)
+Warn: 1050 atom(s) hit accel clamp on step 171, first atom 1 (354867 -> 100000)
+Warn: 1134 atom(s) hit accel clamp on step 172, first atom 2 (351461 -> 100000)
+Warn: 1119 atom(s) hit accel clamp on step 173, first atom 1 (409198 -> 100000)
+Warn: 1192 atom(s) hit accel clamp on step 174, first atom 0 (275464 -> 100000)
+Warn: 1208 atom(s) hit accel clamp on step 175, first atom 1 (328520 -> 100000)
+Warn: 1258 atom(s) hit accel clamp on step 176, first atom 1 (328744 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1096 (230052 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 1, first atom 0 (300589 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 228 (249782 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 3, first atom 302 (244192 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 4, first atom 113 (115378 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 554 (115440 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 922 (111669 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 554 (104963 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 8, first atom 974 (141248 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 9, first atom 974 (149100 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 921 (506804 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 921 (424232 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 12, first atom 987 (164463 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 228 (147156 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 975 (109722 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1037 (122728 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1004 (143462 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1065 (107574 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 980 (181451 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1045 (151806 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1187 (107289 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1044 (153830 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1470 (281580 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1209 (237559 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 975 (132644 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1045 (169378 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1139 (2106737 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1139 (261662 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1148 (248933 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1148 (309814 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1147 (147561 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1147 (100575 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1473 (122413 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1405 (111578 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1392 (117752 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1148 (107375 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1148 (772304 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1329 (113364 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 989 (104074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1453 (140139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1564 (112337 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1398 (103003 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1507 (123886 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1329 (126627 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1507 (107601 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1365 (124300 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1400 (181524 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1096 (137988 -> 100000)
+Warn: 202 atom(s) hit accel clamp on step 1, first atom 0 (300594 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 228 (249997 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 3, first atom 302 (254903 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 113 (107043 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 5, first atom 554 (130307 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 6, first atom 922 (111005 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 7, first atom 987 (190247 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 974 (156318 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 974 (252238 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 921 (533646 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 921 (383608 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 1025 (104236 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 987 (120274 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1065 (100529 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1037 (121452 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1266 (101789 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1243 (255010 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 980 (111572 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1043 (106566 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1045 (105085 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1043 (208726 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 987 (143506 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1229 (138118 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1045 (603872 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1255 (114581 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 974 (136301 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1139 (309856 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1044 (109743 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 616 (117203 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1403 (112990 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 987 (106632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1147 (165864 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1147 (153704 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1039 (115776 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1470 (114493 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1404 (101000 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1329 (124575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1564 (1949365 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1401 (112726 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1503 (155472 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 846 (347904 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1533 (321227 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1460 (108427 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1314 (159266 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1329 (109800 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1220 (103655 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1314 (132052 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1329 (114977 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1147 (111656 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1370 (126436 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1543 (141020 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1148 (118668 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1329 (156882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1751 (105788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1213 (200435 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 991 (141397 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1744 (209758 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1314 (120514 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1147 (242193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1749 (128577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1506 (103568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1567 (103503 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1542 (120276 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1147 (169220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1147 (304836 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.81 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6125 / 6126 solvent mols in 354 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40030 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 955 (210652 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1359 (100472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1250 (122763 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.40 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6060 / 6079 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38750 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.40 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6060 / 6079 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38933 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1135 (133189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1391 (172424 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1255 (118326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1255 (104409 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1268 (119176 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.36 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6058 / 6078 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39266 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.36 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6058 / 6078 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38821 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1468 (118289 -> 100000)
+Warn: 189 atom(s) hit accel clamp on step 7, first atom 0 (306116 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 8, first atom 1 (180876 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 9, first atom 1 (178578 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 10, first atom 81 (110375 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 11, first atom 12 (100694 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 919 (101174 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 13, first atom 921 (180191 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 14, first atom 921 (1510331 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 15, first atom 921 (454168 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 923 (181596 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 923 (116927 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 985 (173914 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 923 (107266 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 985 (913674 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 922 (220603 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 3 (130011 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 923 (411307 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1040 (160047 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 922 (103820 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 919 (129417 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 919 (117948 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1038 (171897 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 29, first atom 920 (104807 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 922 (359299 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1019 (140106 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1136 (100860 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 974 (105275 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 921 (103818 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 974 (110464 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 962 (109480 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1136 (104528 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1188 (533667 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1126 (117196 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 922 (447260 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 41, first atom 922 (471176 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1210 (118267 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1518 (138531 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1481 (101342 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1111 (111525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1207 (185711 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 931 (183486 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 931 (127734 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 994 (164754 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1402 (102135 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1396 (111694 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1141 (171986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1126 (148043 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 989 (109424 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1147 (229971 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1008 (106674 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1481 (121618 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1399 (187792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1457 (126719 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 66, first atom 1402 (244981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1144 (117722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 922 (104444 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.81 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6126 / 6126 solvent mols in 354 ms. Used 49460 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43571 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 953 (176871 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1248 (160118 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1092 (109013 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1248 (131405 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.40 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6079 solvent mols in 383 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44455 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.40 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6079 solvent mols in 390 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44646 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1133 (148338 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1389 (182590 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1253 (166433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1253 (390681 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1251 (111608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1266 (136123 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.38 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6078 solvent mols in 394 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44730 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.38 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6078 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43926 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 929 (147490 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1393 (175918 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1256 (143382 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1256 (110037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1475 (168561 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1269 (139776 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.41 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6064 / 6079 solvent mols in 383 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44297 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.41 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6064 / 6079 solvent mols in 401 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44195 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1142 (394059 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1211 (221402 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1218 (128727 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1218 (162458 -> 100000)
+Warn: 172 atom(s) hit accel clamp on step 6, first atom 0 (304448 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 7, first atom 1 (360305 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 8, first atom 1 (177284 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 9, first atom 224 (150605 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 482 (112823 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 917 (115967 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 918 (122042 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 919 (256350 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 14, first atom 919 (935888 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 925 (155692 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 898 (102608 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 919 (100314 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 939 (145273 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 956 (126294 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 1128 (767573 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1092 (102817 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 917 (153087 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 917 (148644 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1087 (108275 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1115 (128890 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1128 (128545 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1130 (156417 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1036 (176195 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1085 (125469 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 927 (200550 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 927 (487238 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1773 (115814 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 927 (2113354 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 927 (2115528 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1092 (145816 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 927 (172604 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 927 (103480 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1140 (242600 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1137 (105584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1128 (101123 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 930 (123383 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1083 (103358 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 927 (127859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1377 (174044 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1447 (108328 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 927 (111583 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1138 (119889 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1113 (100604 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1378 (166302 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1387 (166282 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 986 (104638 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1346 (154251 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1142 (105352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 927 (100513 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 921 (111039 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1139 (179778 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 953 (113428 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1094 (200246 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1111 (112905 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 3, first atom 0 (305038 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 4, first atom 1 (219106 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 5, first atom 306 (242516 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 228 (170370 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 7, first atom 923 (472564 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 986 (414888 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 9, first atom 924 (177384 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 10, first atom 924 (112276 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 923 (127976 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 986 (110613 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 923 (138027 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 986 (336419 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 927 (196030 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 923 (233480 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 923 (115264 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 926 (287057 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 926 (173842 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1041 (144916 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 933 (242472 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 927 (109198 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 924 (125262 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1042 (152381 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1144 (114527 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1109 (108840 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1144 (129450 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1144 (166228 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1468 (726824 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1023 (132655 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1037 (122562 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 927 (222820 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1061 (104525 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1401 (118180 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1144 (123234 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1409 (428481 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 37, first atom 927 (306431 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1134 (105044 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1134 (209165 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 986 (130673 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1144 (105127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1144 (101928 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 928 (151433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1144 (155687 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1144 (217934 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1008 (115120 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1144 (111913 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 926 (109852 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1460 (128271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1400 (117446 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1786 (118034 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.86 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6128 / 6128 solvent mols in 387 ms. Used 49462 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45755 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 951 (194339 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 999 (2289643 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1242 (141450 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 999 (201535 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 999 (158295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 999 (194808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 999 (208825 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.46 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6066 / 6081 solvent mols in 371 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42066 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.46 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6066 / 6081 solvent mols in 374 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42504 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 941 (171165 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 1, first atom 0 (304754 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 919 (268515 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 3, first atom 542 (148826 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 105 (121792 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 5, first atom 919 (596971 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 920 (182162 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 982 (108021 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 8, first atom 920 (105080 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 9, first atom 969 (185008 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 900 (128734 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 919 (137920 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 958 (100816 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 969 (111781 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 982 (453721 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 922 (191195 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 922 (697381 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1235 (102178 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1147 (398387 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 922 (179426 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1136 (116142 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1038 (123089 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 986 (112937 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 922 (100995 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 970 (171368 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1143 (179561 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1136 (143732 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1143 (132638 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1143 (117982 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1136 (160035 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1143 (263743 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 988 (106670 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 924 (159235 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1405 (100479 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 983 (112037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1174 (168141 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1205 (111873 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1032 (115343 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 930 (116326 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1032 (348029 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1033 (116483 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1144 (110049 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 991 (192926 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 991 (103193 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1144 (220265 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 991 (115876 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1145 (110627 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1174 (191512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1174 (157278 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1032 (101192 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1145 (111997 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1147 (106287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1144 (105722 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 94, first atom 986 (155928 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 958 (101352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1101 (102463 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 9, first atom 0 (305259 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 10, first atom 1 (144783 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 11, first atom 542 (126121 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 12, first atom 81 (165018 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 13, first atom 230 (118299 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 920 (131776 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 972 (242240 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 920 (303192 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 920 (140088 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 982 (240290 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 19, first atom 923 (139913 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 982 (206331 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 21, first atom 919 (364068 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 919 (276212 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 982 (257836 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 3 (134585 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 922 (293402 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 26, first atom 930 (111904 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1046 (145812 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 982 (129183 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1016 (133172 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 1134 (364148 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 929 (150325 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1004 (106203 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1016 (115315 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1135 (558728 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1005 (218708 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1005 (141944 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 986 (257773 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 986 (218103 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1025 (110266 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 925 (114221 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1172 (111717 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1454 (295386 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1005 (162173 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 930 (105848 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1011 (144240 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1387 (159767 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 984 (107720 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1143 (117821 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1011 (107066 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1145 (105236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 931 (147668 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1356 (102133 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1384 (121442 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1448 (111044 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1145 (109946 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1025 (117655 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 83, first atom 929 (113193 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.79 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6125 / 6125 solvent mols in 352 ms. Used 49462 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40244 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1002 (107182 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1192 (100037 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1146 (136034 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.39 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6063 / 6079 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39120 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.39 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6063 / 6079 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39672 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1083 (203445 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1109 (186790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1109 (121664 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1109 (145512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1109 (149509 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 7, first atom 0 (305265 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 8, first atom 1 (366560 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 9, first atom 503 (122038 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 10, first atom 81 (134913 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 11, first atom 921 (217849 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 921 (154125 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 13, first atom 971 (114774 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 14, first atom 922 (646033 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 15, first atom 922 (624146 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 902 (126956 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 984 (181125 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 984 (108644 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 984 (182908 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 984 (151439 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 993 (101291 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1213 (180348 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1061 (136698 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 977 (177016 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 931 (130785 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1209 (278325 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 975 (116665 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 492 (213207 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1106 (154729 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 972 (414167 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1018 (157507 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 931 (128165 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1007 (127261 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 931 (232777 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 931 (149495 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1401 (1100205 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 931 (158980 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 933 (131997 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1018 (123650 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 931 (652470 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1018 (110409 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1150 (121349 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 931 (121308 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1462 (107724 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1365 (290240 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 931 (164871 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 988 (110099 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1392 (128644 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 931 (107093 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1392 (104527 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1463 (175918 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 54, first atom 1063 (126618 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1392 (200435 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1224 (110371 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1510 (101912 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1404 (172445 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 931 (107999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1400 (108486 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 61, first atom 987 (218025 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 988 (165447 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1400 (250467 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1786 (111336 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 68, first atom 1207 (104362 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1403 (108666 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1462 (123453 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1405 (105007 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 78, first atom 1402 (119141 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1403 (102697 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1403 (122615 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1402 (117228 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1402 (102160 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 1403 (101497 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.78 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6124 / 6125 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40537 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 955 (172137 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1141 (115132 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1256 (116630 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.38 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6078 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38825 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.38 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6078 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39221 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1310 (148222 -> 100000)
+Warn: 220 atom(s) hit accel clamp on step 13, first atom 0 (304152 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 14, first atom 232 (110130 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 15, first atom 300 (101741 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 16, first atom 81 (150400 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 17, first atom 232 (100272 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 18, first atom 53 (112726 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 19, first atom 919 (120188 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 20, first atom 919 (117685 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 21, first atom 919 (906296 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 22, first atom 919 (229055 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 23, first atom 948 (242366 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 24, first atom 948 (297663 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 1058 (126967 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 26, first atom 921 (109139 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 27, first atom 943 (126125 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 922 (202619 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 1036 (117512 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1056 (195114 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 31, first atom 920 (242154 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 32, first atom 928 (108669 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 33, first atom 1124 (148110 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 34, first atom 981 (147114 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 35, first atom 928 (142416 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1146 (215977 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 37, first atom 928 (107925 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1140 (1335101 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1139 (165893 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 940 (132193 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 41, first atom 1015 (144499 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 940 (114965 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1156 (100899 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 941 (107330 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 45, first atom 1139 (124802 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1198 (104647 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 981 (130623 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 981 (139390 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1359 (114969 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1204 (167508 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1211 (131395 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1369 (142608 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 53, first atom 921 (128864 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 54, first atom 981 (150444 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1198 (319082 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1215 (130761 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 981 (108231 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1189 (102112 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1226 (158396 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1448 (229770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1391 (125876 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1159 (111349 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1224 (106259 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1448 (118251 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1159 (113979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1159 (148460 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1153 (100682 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1152 (154884 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 103, first atom 1648 (170066 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1084 (108033 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 1, first atom 0 (304767 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 2, first atom 922 (286155 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 3, first atom 545 (149403 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 488 (137438 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 5, first atom 932 (666560 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 932 (104780 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 2 (153948 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 8, first atom 932 (113604 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 961 (156848 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 10, first atom 923 (225796 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 922 (735951 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 922 (227034 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 925 (136745 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 926 (571460 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 923 (101681 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 985 (103231 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1096 (118164 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1040 (398417 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1212 (179285 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1211 (132920 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 932 (371260 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 932 (259719 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 932 (256956 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1039 (108985 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1194 (107883 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1061 (116212 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1091 (100112 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1089 (111591 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 985 (120870 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 989 (139899 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1455 (185891 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 985 (128963 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1399 (134608 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1368 (102402 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 986 (137410 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1400 (629397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1399 (109503 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 990 (112632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1335 (104105 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 932 (1010935 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 932 (466458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 932 (683371 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 932 (202016 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1364 (101856 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1221 (104849 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 932 (161630 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1396 (162194 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1368 (116627 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1367 (125529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 936 (101114 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 932 (101903 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 932 (826521 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 932 (198919 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 932 (327486 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 932 (204898 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 932 (148749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 926 (159158 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.84 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6125 / 6127 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40141 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 952 (161704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1382 (137205 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1251 (117710 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.44 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6063 / 6080 solvent mols in 409 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44771 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.44 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6063 / 6080 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44105 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1107 (105531 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 4, first atom 0 (305574 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 5, first atom 919 (318396 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 6, first atom 542 (150285 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 7, first atom 105 (120383 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 8, first atom 919 (356937 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 929 (160419 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 921 (986251 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 921 (2091470 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 937 (109088 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 936 (126985 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 937 (126403 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 932 (114721 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 919 (120887 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 923 (211192 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 923 (280027 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 923 (110712 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 982 (264272 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 982 (104091 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1086 (320295 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 921 (113658 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 921 (111609 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 935 (117773 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 922 (176976 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 929 (141589 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1201 (127717 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1220 (179307 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 2 (120432 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1397 (110154 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 998 (101437 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 959 (133305 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1025 (149268 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1210 (158860 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 929 (117989 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1084 (116267 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 932 (171367 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1201 (301777 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1025 (422333 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1393 (406905 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1201 (316508 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1032 (163338 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 943 (103969 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1239 (102848 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1201 (310326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1395 (108446 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1207 (130117 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1210 (117992 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1781 (138337 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1057 (100672 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 930 (227150 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 930 (117149 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1779 (100274 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 930 (198372 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1391 (114855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 929 (144996 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 929 (123965 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 929 (122174 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 934 (153717 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 962 (461128 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 962 (221204 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 961 (134631 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1645 (273574 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1645 (277921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1120 (130660 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 90, first atom 1120 (144586 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 933 (101294 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1121 (288081 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 93, first atom 933 (113248 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 94, first atom 933 (2130172 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 933 (4098847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 933 (240812 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 100, first atom 923 (460823 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 923 (196456 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 104, first atom 929 (126617 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 106, first atom 23 (259409 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 929 (226023 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 122, first atom 1110 (133552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 123, first atom 1110 (104456 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1219 (1300689 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1219 (408382 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1273 (360210 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1273 (201330 -> 100000)
+Warn: 211 atom(s) hit accel clamp on step 4, first atom 0 (305399 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 5, first atom 915 (325992 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 6, first atom 486 (173876 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 7, first atom 105 (115480 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 915 (200469 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 9, first atom 925 (122753 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 917 (986788 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 917 (2056633 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 12, first atom 937 (111668 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 932 (135013 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 933 (295031 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 486 (312615 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 918 (214728 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 932 (750742 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 940 (209810 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 919 (213150 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1033 (167745 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1033 (238464 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 942 (143839 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 916 (138286 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1034 (108721 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1121 (108589 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1034 (126831 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1126 (106053 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1031 (148920 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1128 (183499 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1195 (110481 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1031 (103224 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1126 (291218 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1195 (100736 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 926 (126143 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 925 (133967 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1385 (129199 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1195 (136969 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1389 (187789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 925 (106858 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 928 (247420 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1028 (102026 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1441 (141081 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1028 (164198 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1382 (119515 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1201 (233490 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1201 (171719 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1201 (572014 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1202 (158514 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1382 (618720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1001 (111160 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1393 (124495 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 978 (147564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1318 (136646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1126 (107896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1128 (127354 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1346 (123867 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1442 (139897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1442 (122963 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1021 (109566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1028 (123786 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1111 (112216 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 5, first atom 0 (306104 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 6, first atom 919 (409678 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 7, first atom 490 (335281 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 113 (118217 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 9, first atom 919 (205548 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 10, first atom 53 (102071 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 921 (1098374 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 12, first atom 921 (1761744 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 958 (191184 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 921 (112686 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 937 (148551 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 919 (147754 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 919 (154314 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 922 (119399 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 920 (155400 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 920 (168571 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1058 (331401 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1093 (117000 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 923 (122098 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 962 (100273 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 941 (111831 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 962 (118914 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 962 (149220 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 922 (210646 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 969 (102389 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1054 (111564 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 969 (116240 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1066 (126048 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1019 (149147 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1016 (100423 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1025 (118715 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1210 (120913 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1201 (138899 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1211 (196828 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1201 (865628 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1025 (119945 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1076 (100972 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1201 (540154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1201 (125844 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 943 (153602 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1202 (343930 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 982 (143148 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1239 (116683 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 48, first atom 982 (146035 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 986 (110270 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1207 (174685 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1207 (468462 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1323 (164369 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1207 (376526 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1207 (133693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1207 (116385 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 930 (110084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1216 (107837 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1212 (179705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1218 (111583 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1459 (225651 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1032 (127576 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1218 (131676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1032 (118946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1032 (109135 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 183.84 Cell vol: 207.17 (ų / 1,000). Dims: 56.14839:.2 x 62.51 x 59.02 Å
+Added 6126 / 6127 solvent mols in 403 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 45563 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 953 (253607 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1362 (100287 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6080 solvent mols in 389 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44949 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.43 Cell vol: 205.80 (ų / 1,000). Dims: 56.14839:.2 x 62.50 x 58.65 Å
+Added 6062 / 6080 solvent mols in 385 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 44234 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1225 (400888 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1256 (248219 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1258 (167222 -> 100000)
+Warn: 189 atom(s) hit accel clamp on step 3, first atom 0 (304675 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 4, first atom 233 (243572 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 5, first atom 487 (115815 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 482 (134966 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 7, first atom 229 (114972 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 917 (131893 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 917 (274390 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 917 (193855 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 11, first atom 934 (142994 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 897 (149730 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 941 (138540 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 949 (124550 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 233 (101555 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 941 (195643 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 941 (159636 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1116 (124339 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1123 (137479 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 941 (264361 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 941 (104751 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 969 (104665 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 941 (155087 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 941 (101790 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 927 (266703 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1140 (110905 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1058 (119004 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1150 (101251 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1033 (106520 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1086 (109303 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1180 (148626 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1032 (135851 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1025 (216282 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1207 (122319 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1151 (150075 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1686 (102298 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 927 (273183 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 929 (154864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1004 (102935 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1004 (132230 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 998 (104224 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1391 (121652 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1153 (137704 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1153 (119128 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1401 (200422 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 927 (108602 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 596 (130484 -> 100000)
+Warn: 208 atom(s) hit accel clamp on step 1, first atom 0 (303124 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 919 (225673 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 3, first atom 542 (148863 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 485 (136779 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 5, first atom 919 (1314065 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 6, first atom 920 (143342 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 7, first atom 920 (156218 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 920 (147669 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 937 (141244 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 900 (145794 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 952 (108100 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 985 (101355 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 953 (134040 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 929 (121850 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 919 (122637 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 919 (111840 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1038 (105839 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1095 (108095 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 929 (112315 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1210 (110019 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 930 (108707 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 284 (156857 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1041 (341950 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1213 (160130 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 930 (100902 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 972 (131827 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1400 (195790 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1036 (102839 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 972 (118816 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1197 (102521 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 945 (203319 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1028 (157097 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1205 (1419476 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 929 (126128 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1211 (102409 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1041 (100188 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1195 (127160 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1082 (198261 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1036 (113469 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1037 (116363 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1213 (195466 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1401 (103258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1425 (119635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1397 (104850 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1790 (105919 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 990 (130834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1800 (133149 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1800 (114378 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1462 (305933 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 6, first atom 0 (305386 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 7, first atom 233 (304368 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 8, first atom 1 (174379 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 81 (107544 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 10, first atom 233 (184853 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 919 (143291 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 919 (291455 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 919 (196774 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 14, first atom 936 (124383 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 15, first atom 899 (113940 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 935 (108141 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 960 (199932 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 952 (287152 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 946 (120786 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 921 (120536 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 922 (175230 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1090 (179754 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1090 (105571 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 922 (127336 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 921 (526730 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1088 (241156 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 284 (112169 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 929 (348896 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 972 (330599 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 925 (168206 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 925 (175831 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1247 (107304 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1007 (137988 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1216 (117598 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 988 (113409 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 1008 (101593 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 987 (314678 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1203 (131599 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 961 (281166 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1152 (209054 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1095 (136775 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1155 (103554 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1144 (150105 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 931 (185715 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 986 (112288 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1037 (106231 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1392 (252263 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1006 (116009 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1210 (119442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1396 (293438 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1182 (123859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1209 (249203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1793 (107112 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1194 (126220 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1154 (690886 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1154 (415580 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1008 (113086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1509 (154994 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1462 (286035 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 7, first atom 0 (305086 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 8, first atom 233 (314081 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 9, first atom 1 (170210 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 10, first atom 81 (127155 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 11, first atom 233 (168216 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 12, first atom 919 (466966 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 919 (110265 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 919 (263195 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 919 (548607 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 16, first atom 919 (157883 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 920 (123332 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 918 (151560 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 19, first atom 918 (101631 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 20, first atom 918 (254735 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 21, first atom 232 (119651 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1034 (393076 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 922 (524550 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 24, first atom 1034 (393833 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 981 (118841 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 950 (120759 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1092 (128632 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 283 (107698 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 928 (112127 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 972 (181918 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 798 (349225 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 32, first atom 780 (268555 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1040 (101185 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 928 (119543 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1021 (106772 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 36, first atom 920 (126532 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 37, first atom 999 (112361 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 38, first atom 951 (134176 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1209 (108503 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 985 (129526 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 1194 (205206 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1194 (307043 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1154 (158818 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1194 (303015 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 45, first atom 1203 (237197 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 46, first atom 759 (132771 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1037 (113694 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1154 (152840 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 971 (119902 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 50, first atom 1018 (169929 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1405 (111381 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1220 (110422 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1000 (116178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1220 (112633 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1000 (120777 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1089 (119167 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1194 (257315 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 61, first atom 1363 (103573 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1658 (218584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1658 (125897 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1194 (174691 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1118 (101051 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1364 (147353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1663 (327894 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1155 (240705 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 1155 (485670 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1037 (105954 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1194 (107982 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1193 (192590 -> 100000)
+=== [n10] 7qf3 RL done  Wed Aug 19 12:42:34 CST 2026 ===
+=== [n10] 6qqe RL start Wed Aug 19 12:42:34 CST 2026 ===
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 328 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36339 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1075 (116864 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 319 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36573 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1004 (108329 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.92 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36193 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1191 (122263 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36148 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.90 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 326 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36472 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1076 (137564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1259 (156695 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1813 (110075 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41893 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.91 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5616 / 5696 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41335 ms
+Warn: 149 atom(s) hit accel clamp on step 11, first atom 378 (227094 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 12, first atom 993 (201272 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 1065 (112001 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 14, first atom 1036 (106368 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1070 (149366 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 1034 (144344 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 401 (110026 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1177 (115684 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1353 (105037 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1359 (281141 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1276 (172560 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1362 (183788 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1337 (117745 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1681 (465491 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 994 (187515 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1361 (475613 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1361 (121635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1158 (109808 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1360 (291233 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1908 (133334 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1767 (167328 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1362 (122754 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1363 (146438 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1363 (123371 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1353 (108064 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1121 (106573 -> 100000)
+Warn: 157 atom(s) hit accel clamp on step 1, first atom 329 (122309 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 995 (221736 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 3, first atom 455 (174572 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 4, first atom 999 (117125 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 5, first atom 1018 (122991 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 1018 (138066 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 997 (153347 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1259 (166295 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1353 (165474 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1353 (193950 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1106 (136395 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1036 (105895 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1345 (115013 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 996 (201060 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 996 (164255 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1345 (132434 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1196 (199608 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1426 (154262 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1162 (120627 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1426 (128529 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 995 (103152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1352 (111296 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1492 (104167 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1893 (108241 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1893 (118779 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1885 (102426 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1424 (110267 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1451 (116760 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1622 (124338 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1424 (123964 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1424 (109293 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1293 (104054 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1368 (135292 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1556 (106957 -> 100000)
+Warn: 135 atom(s) hit accel clamp on step 15, first atom 60 (103411 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 16, first atom 1012 (114661 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 17, first atom 1012 (155696 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 18, first atom 1066 (129079 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1173 (185707 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 1012 (114444 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1027 (153246 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1253 (145375 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1192 (100617 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1356 (117625 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1100 (168535 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1056 (126074 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1662 (127425 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1357 (155354 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1416 (127519 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1100 (100406 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1154 (103117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1030 (100427 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1347 (103219 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1344 (147525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1412 (166476 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1030 (108292 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1339 (108619 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1636 (159122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1645 (101819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1645 (104090 -> 100000)
+Warn: 158 atom(s) hit accel clamp on step 16, first atom 111 (101391 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 17, first atom 1017 (115472 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 18, first atom 681 (104491 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 19, first atom 1037 (140082 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 20, first atom 1037 (134897 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 21, first atom 110 (107029 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 1032 (272700 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1258 (234532 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1362 (161816 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1269 (119846 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1277 (174527 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 1277 (100092 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1194 (114423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1362 (137718 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1489 (204964 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1595 (162026 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1197 (109770 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1159 (189835 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1038 (100229 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1421 (130422 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1348 (113906 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1595 (104499 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1781 (100434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1420 (122111 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1417 (134658 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1117 (151071 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1417 (177735 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1349 (110041 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1619 (104587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1619 (114395 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1360 (102038 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1117 (102519 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1117 (150223 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1475 (100594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1421 (100345 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1442 (240503 -> 100000)
+Warn: 158 atom(s) hit accel clamp on step 1, first atom 329 (119010 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 995 (226161 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 3, first atom 455 (116292 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 4, first atom 999 (146892 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 5, first atom 1106 (145795 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 1018 (106798 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 997 (148043 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1263 (112699 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 9, first atom 1278 (113466 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1353 (128786 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 1018 (102719 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1036 (108740 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1062 (131937 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1325 (117372 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 995 (125675 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 997 (110762 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1197 (134416 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1492 (136468 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1036 (127712 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1196 (107362 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 995 (107245 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1423 (115566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1196 (128688 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1018 (104026 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1451 (114219 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1350 (102646 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1354 (109393 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1425 (100664 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1354 (109550 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1621 (137252 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.98 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5617 / 5698 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41512 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1048 (129896 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.97 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5617 / 5698 solvent mols in 352 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41983 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.95 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5617 / 5698 solvent mols in 339 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39286 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1085 (101336 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1259 (102539 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.97 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5617 / 5698 solvent mols in 342 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39205 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.97 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5617 / 5698 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39242 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1121 (101833 -> 100000)
+Warn: 159 atom(s) hit accel clamp on step 1, first atom 329 (121982 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 2, first atom 995 (206304 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 3, first atom 455 (174536 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 4, first atom 999 (129027 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 5, first atom 1018 (111262 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 6, first atom 1018 (120322 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 997 (140365 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1259 (120119 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1353 (142034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1353 (158820 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1106 (101401 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 1036 (131954 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1162 (115177 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 996 (337413 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 996 (158177 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1363 (101339 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1425 (1431925 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1036 (130950 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1349 (156712 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1278 (107149 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 996 (164110 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1420 (119539 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1036 (114675 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1888 (118373 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1424 (203048 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1036 (240606 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1424 (150471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1461 (115928 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1624 (108242 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1623 (134029 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1036 (123957 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1424 (199828 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1354 (148774 -> 100000)
+Warn: 153 atom(s) hit accel clamp on step 1, first atom 329 (118229 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 995 (216520 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 3, first atom 1198 (140458 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 999 (135564 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 5, first atom 1111 (107655 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 6, first atom 1040 (115513 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 997 (138661 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1179 (110470 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 9, first atom 1353 (157500 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1353 (154234 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1106 (130118 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1036 (128019 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1160 (126644 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1629 (165254 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 995 (117785 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 997 (105868 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1196 (120012 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1160 (111199 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1036 (107936 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1486 (109703 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 995 (126511 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1554 (128250 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1552 (109499 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1896 (116964 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1784 (166460 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1811 (124584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1628 (166006 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1628 (347279 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1628 (219963 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1643 (214435 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1643 (111245 -> 100000)
+Warn: 136 atom(s) hit accel clamp on step 6, first atom 341 (110053 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1015 (123064 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 455 (174323 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 1035 (107340 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 1035 (118218 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1015 (100081 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1030 (239571 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1362 (107890 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1275 (102408 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1346 (117719 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1275 (170910 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1275 (140610 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1350 (108927 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1706 (121297 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1360 (100619 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1425 (121479 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1193 (171102 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1033 (127593 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1175 (117953 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1322 (112180 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1275 (128786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1195 (104077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1419 (141778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1421 (304673 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1418 (127969 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1415 (103760 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1420 (124696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1763 (109882 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1425 (254434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1636 (147070 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 1, first atom 329 (120576 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 994 (214116 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 3, first atom 455 (156259 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 4, first atom 464 (113656 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 5, first atom 1017 (127733 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 1017 (137930 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 7, first atom 996 (147931 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1178 (113499 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1352 (124324 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1194 (152549 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1035 (105893 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1061 (112093 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 995 (343626 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 995 (256974 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1195 (181306 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1422 (113963 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1035 (126068 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1348 (176454 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1277 (130999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1422 (133372 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1908 (105606 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1424 (106194 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1424 (164166 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1348 (255778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1450 (112795 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1035 (192755 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1349 (133639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1035 (101616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1450 (112723 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1035 (157055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1423 (156184 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.97 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5698 solvent mols in 326 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36887 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1076 (125297 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1631 (117205 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.96 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5698 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36724 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.95 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5697 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36651 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1078 (114063 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1644 (152318 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1261 (163083 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.96 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5698 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36313 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.96 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5620 / 5698 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37013 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1350 (121137 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1642 (103886 -> 100000)
+Warn: 142 atom(s) hit accel clamp on step 4, first atom 341 (117709 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 5, first atom 1014 (138658 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 6, first atom 1014 (103201 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 1068 (124475 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 1107 (105410 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 9, first atom 1034 (113178 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 1029 (283778 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1255 (156983 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1274 (110190 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1349 (109206 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1102 (109194 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1274 (131814 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1158 (109037 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1321 (113498 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1701 (182155 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1192 (138922 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1032 (113712 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1158 (108240 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1189 (109538 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1488 (100872 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1899 (103160 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1887 (101260 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1887 (104547 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1345 (131326 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1344 (125217 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1356 (121350 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 2, first atom 329 (118606 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 3, first atom 1020 (125355 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 4, first atom 1020 (100152 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 5, first atom 997 (101493 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 6, first atom 1108 (178571 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 7, first atom 1040 (135933 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 1035 (227349 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1265 (121810 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1280 (103098 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1337 (112099 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1108 (150122 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1280 (124705 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1354 (393224 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1354 (158415 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1366 (142486 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1363 (277330 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1198 (187919 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1038 (116615 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1328 (123846 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1040 (103404 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1195 (102237 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1440 (112172 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1040 (121208 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1280 (106529 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1792 (118648 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1363 (118109 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1630 (111897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1792 (104047 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1351 (138574 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1351 (136724 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1054 (100427 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1354 (102544 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1356 (147249 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1356 (118222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1354 (121165 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1400 (101014 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1356 (121338 -> 100000)
+Warn: 147 atom(s) hit accel clamp on step 4, first atom 341 (123766 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 5, first atom 1020 (123981 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 6, first atom 1020 (114957 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 1040 (105407 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 1108 (136787 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 1040 (103508 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 10, first atom 1035 (257050 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1265 (110467 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1280 (108570 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1355 (264924 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1108 (145860 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1110 (160336 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1064 (106641 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1631 (164329 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 18, first atom 1750 (102507 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1108 (101890 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1180 (107387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1108 (135943 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1280 (207627 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1108 (122517 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 998 (139936 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1440 (117541 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1038 (148743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1038 (137485 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1628 (121474 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1628 (114540 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1352 (121140 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1643 (110206 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 4, first atom 341 (115883 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 5, first atom 1016 (128471 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 6, first atom 1016 (126373 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 1036 (108053 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 8, first atom 1104 (144025 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 1106 (139842 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 1031 (211101 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1261 (122724 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 12, first atom 1276 (116045 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1351 (128799 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1104 (136580 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1060 (111378 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1332 (126195 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1160 (101401 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1361 (160683 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1194 (129556 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1711 (137009 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1158 (113759 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1276 (165184 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 994 (104884 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1036 (110091 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1436 (116262 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1050 (124982 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1620 (103288 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1353 (121117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1373 (126099 -> 100000)
+Warn: 134 atom(s) hit accel clamp on step 4, first atom 341 (123339 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 5, first atom 1017 (126734 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 6, first atom 1017 (116307 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 1037 (100926 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 8, first atom 1258 (235633 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 1037 (103754 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 1032 (206750 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1258 (102051 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1360 (120317 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1352 (112324 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1105 (102094 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1360 (231101 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1351 (101964 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1277 (110792 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1404 (126931 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1404 (111115 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1105 (100119 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1159 (127332 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1708 (150968 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.02 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5700 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41318 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1346 (237262 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.01 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5699 solvent mols in 346 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41214 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.00 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5699 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40989 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1210 (122189 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1257 (119235 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.01 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5699 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41141 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.01 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5622 / 5699 solvent mols in 352 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41430 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1369 (554084 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1369 (142328 -> 100000)
+Warn: 132 atom(s) hit accel clamp on step 6, first atom 378 (284348 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 7, first atom 1013 (123532 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 8, first atom 1013 (144633 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 1067 (173512 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 1188 (101111 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 1013 (110782 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1028 (213339 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1254 (149284 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1273 (106988 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1344 (157093 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1273 (152086 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1103 (137027 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1057 (108432 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1273 (100452 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1625 (109191 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1191 (242147 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1031 (133952 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1273 (105916 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1155 (107436 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1879 (110198 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1344 (117510 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1031 (120516 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1344 (142572 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1349 (102899 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1673 (149930 -> 100000)
+Warn: 143 atom(s) hit accel clamp on step 6, first atom 341 (112230 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1014 (122938 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 1014 (123696 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 1034 (107143 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 1068 (100334 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 1104 (218420 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1029 (203251 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 13, first atom 1255 (168493 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1274 (113184 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1274 (101299 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1274 (170257 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1357 (371724 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1033 (102235 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1307 (100564 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1357 (106187 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1192 (224016 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1621 (310879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1032 (113718 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1034 (123022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1345 (135831 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1414 (100470 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1035 (113842 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1032 (156991 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1032 (122805 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1032 (105713 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1423 (170015 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 1, first atom 329 (120404 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 995 (203576 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 3, first atom 1110 (100815 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 4, first atom 999 (121876 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 5, first atom 1038 (102531 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 6, first atom 1018 (100773 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 7, first atom 995 (112487 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1259 (142251 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1353 (117216 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1353 (182901 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1106 (157518 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1791 (178552 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1162 (117619 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1278 (104687 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 997 (107895 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 995 (111213 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1160 (214218 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1036 (110826 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1193 (119146 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1196 (127075 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 996 (108079 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1895 (106529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1405 (103082 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1349 (107740 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1895 (143444 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1634 (110035 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1632 (100925 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1032 (127609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1217 (168708 -> 100000)
+Warn: 142 atom(s) hit accel clamp on step 6, first atom 377 (283275 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1013 (115464 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 1013 (162385 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 1033 (1684000 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 1033 (313807 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 1013 (121160 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1339 (606790 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1028 (173264 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 1268 (103868 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1339 (132090 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1032 (111778 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1031 (139756 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1335 (102657 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1315 (102259 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1345 (124821 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1155 (110999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1611 (112759 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1268 (108363 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1697 (253205 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1612 (125484 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1369 (554001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1369 (144634 -> 100000)
+Warn: 138 atom(s) hit accel clamp on step 6, first atom 341 (101014 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 7, first atom 1013 (134177 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 8, first atom 769 (278226 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 9, first atom 1033 (109051 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 10, first atom 1254 (144666 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 1031 (118708 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1028 (251544 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 770 (106378 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1273 (118965 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1254 (110396 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1190 (234130 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1273 (132482 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1155 (111393 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1273 (108034 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1356 (101664 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1350 (149312 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1191 (123290 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1669 (112341 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1031 (132850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1696 (130336 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1188 (100011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1693 (112941 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 772 (133435 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1413 (101216 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1694 (162312 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1702 (267153 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1702 (221810 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1694 (108307 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1673 (104224 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1693 (133061 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1673 (164271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1673 (194119 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1702 (109508 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1693 (144442 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1702 (113424 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1714 (102711 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1714 (132328 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1714 (120360 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1440 (379284 -> 100000)
+Warn: 142 atom(s) hit accel clamp on step 5, first atom 341 (111601 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 6, first atom 1016 (126583 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 772 (324691 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 1096 (142064 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 1257 (163873 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 1031 (115080 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 1031 (334423 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1261 (133143 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1276 (124904 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1333 (168009 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1276 (136683 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1276 (142546 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1160 (116619 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1709 (426855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1714 (145935 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1194 (171542 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1034 (141925 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1276 (131620 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1436 (115374 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1416 (113721 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1347 (121882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1347 (133928 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1034 (122953 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1034 (109505 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1807 (114549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1034 (122727 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1347 (106432 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.02 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5700 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36285 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1199 (113251 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1465 (101911 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.01 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36920 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.99 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36356 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1206 (108294 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.01 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36399 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.01 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36634 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1459 (151827 -> 100000)
+Warn: 143 atom(s) hit accel clamp on step 7, first atom 378 (270227 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 8, first atom 990 (117141 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 1013 (111939 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1033 (112814 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1126 (110891 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 1031 (133185 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1028 (225046 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 1344 (266292 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1035 (113674 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1328 (113653 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1273 (159724 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1031 (101252 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1350 (152603 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1057 (123762 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1313 (105382 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1191 (172709 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1031 (214056 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1421 (147324 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1351 (197258 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1273 (132177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1352 (102988 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1345 (206314 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1609 (243887 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1608 (100212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1671 (140156 -> 100000)
+Warn: 143 atom(s) hit accel clamp on step 3, first atom 341 (129506 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 4, first atom 1015 (126732 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 5, first atom 1195 (163425 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 6, first atom 1035 (140616 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 7, first atom 1035 (103402 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 1036 (108971 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 1030 (232704 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1256 (118534 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1322 (108771 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1350 (141629 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1275 (153693 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1033 (123840 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1059 (113354 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1322 (107032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1352 (127771 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1194 (121016 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1103 (103531 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1781 (105124 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1437 (124131 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1275 (137978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1881 (107110 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 993 (204978 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1415 (138147 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1656 (119313 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1571 (134704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1033 (106557 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1571 (116393 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1571 (104067 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1618 (148488 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1439 (441296 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 1, first atom 329 (122018 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 2, first atom 992 (213831 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 3, first atom 455 (123251 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 996 (127318 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 5, first atom 1015 (122593 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 6, first atom 1015 (133632 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 994 (132743 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1256 (102063 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 1195 (101814 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1350 (173659 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1015 (100505 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1033 (129221 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1059 (120277 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 993 (215699 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 993 (147852 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1322 (106033 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1194 (101774 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1103 (140636 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1033 (134715 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1348 (164665 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1275 (134434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1420 (103434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1488 (101040 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1419 (113036 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1420 (102601 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1322 (129235 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1420 (113803 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1613 (101493 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1033 (102723 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 994 (118919 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1611 (101047 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1399 (100257 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1611 (118283 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1611 (111574 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1054 (104062 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1449 (165930 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1454 (131869 -> 100000)
+Warn: 124 atom(s) hit accel clamp on step 8, first atom 378 (286106 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 9, first atom 1012 (153571 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 696 (135405 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1138 (160776 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 1148 (118810 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1014 (107464 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1013 (249336 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1276 (130666 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1014 (165028 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1014 (132158 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1295 (126619 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1125 (122053 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1370 (101445 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1380 (103029 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1380 (139716 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1634 (130593 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1726 (144194 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1583 (120508 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1610 (124568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1586 (101170 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1610 (141146 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1586 (135054 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1720 (143517 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1635 (142855 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.00 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 361 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41339 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1071 (148837 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.99 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41281 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.98 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5624 / 5698 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41838 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1047 (157323 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1256 (116854 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1256 (235136 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1256 (308315 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1256 (115910 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1756 (230836 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1756 (116455 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1756 (126193 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.99 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 340 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41405 ms
+Initializing solvent molecules...
+Solvent-free vol: 170.99 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5625 / 5699 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41706 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1430 (321681 -> 100000)
+Warn: 145 atom(s) hit accel clamp on step 1, first atom 329 (121159 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 2, first atom 997 (207427 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 3, first atom 1200 (154530 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 4, first atom 1001 (130191 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 5, first atom 1020 (123391 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 6, first atom 1020 (130555 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 7, first atom 997 (106674 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1261 (156023 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1280 (101493 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 1351 (102335 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1020 (105184 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1110 (153827 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1354 (343760 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 998 (142550 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 998 (175884 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1354 (105311 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1327 (126981 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1614 (177878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1159 (136233 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1280 (155060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1020 (107396 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1353 (160715 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1615 (106035 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1351 (154077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1351 (178608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1698 (148587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1615 (124673 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1353 (201740 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1449 (331979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1670 (115072 -> 100000)
+Warn: 136 atom(s) hit accel clamp on step 5, first atom 341 (115201 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 6, first atom 1015 (130380 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 7, first atom 1015 (122811 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 8, first atom 1035 (143051 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 1176 (137606 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 1033 (105863 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1030 (255589 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1256 (176958 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1275 (105039 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1332 (117167 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1103 (134610 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1033 (100495 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1358 (162418 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1632 (112425 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1361 (168063 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1103 (106100 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1312 (124607 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1275 (104042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1342 (183926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1880 (108834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1435 (109061 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1360 (122017 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1347 (101312 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1341 (110439 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1340 (128787 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1342 (142417 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1353 (149141 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1346 (141821 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1568 (110948 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1422 (122164 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 1, first atom 329 (118656 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 2, first atom 994 (214447 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 3, first atom 1197 (163121 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 998 (135658 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 5, first atom 1017 (106119 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 6, first atom 1017 (112048 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 7, first atom 994 (130459 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 8, first atom 1105 (104820 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 9, first atom 1197 (113138 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1352 (132686 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1105 (317122 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1107 (154171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1353 (105184 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1277 (109546 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 995 (2093442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 995 (1671121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1624 (318099 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1624 (215692 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1159 (121707 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1277 (105695 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 995 (106787 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1277 (114341 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1625 (118099 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1577 (106988 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 994 (156100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1626 (111535 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 998 (102106 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1457 (144557 -> 100000)
+Warn: 143 atom(s) hit accel clamp on step 6, first atom 341 (106781 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 7, first atom 1011 (121139 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 1011 (139628 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 1031 (117065 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1172 (149156 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 1029 (112595 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1026 (190228 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1252 (256732 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1271 (109691 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1346 (362406 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1099 (123496 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1271 (161851 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1153 (116818 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1271 (101299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1444 (125863 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1190 (177884 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1502 (100974 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1153 (107502 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1346 (125112 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1099 (149594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1755 (160518 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1337 (200464 -> 100000)
+Warn: 142 atom(s) hit accel clamp on step 6, first atom 341 (122255 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 7, first atom 1012 (132994 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 1012 (128024 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 1066 (106426 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 1253 (119992 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1012 (102136 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1027 (255867 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 13, first atom 1253 (327615 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1253 (116389 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1347 (190406 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1100 (156324 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1102 (102684 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1056 (101065 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1512 (104556 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1887 (117914 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1154 (111253 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1333 (103303 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1030 (125273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1345 (201517 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1437 (330600 -> 100000)
+Warn: 153 atom(s) hit accel clamp on step 1, first atom 329 (121194 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 1004 (208872 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 3, first atom 1207 (172420 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 4, first atom 1008 (129442 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 5, first atom 1027 (126139 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 6, first atom 1027 (133389 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 7, first atom 1004 (110732 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1115 (101576 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 9, first atom 1207 (112374 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 10, first atom 1358 (111922 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1115 (259568 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 1117 (147526 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1071 (103687 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1005 (130889 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 15, first atom 1005 (210972 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1205 (104612 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1334 (111574 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1619 (161385 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1166 (122822 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1202 (129313 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1597 (120292 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1620 (223369 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1357 (105120 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1358 (351311 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1358 (113487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1358 (152146 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1358 (253900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1618 (100698 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1358 (103443 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.04 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5627 / 5700 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36598 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1038 (138706 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1698 (102732 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.03 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5627 / 5700 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36402 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.02 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5626 / 5700 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36951 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1080 (100003 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1263 (108037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1263 (137122 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1263 (102942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1762 (120785 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1762 (111545 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.03 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5627 / 5700 solvent mols in 323 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40677 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.03 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5627 / 5700 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41912 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1355 (410705 -> 100000)
+Warn: 136 atom(s) hit accel clamp on step 1, first atom 329 (126078 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 2, first atom 562 (361099 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 3, first atom 1041 (247300 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 4, first atom 562 (151287 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 5, first atom 562 (226507 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 6, first atom 1021 (142733 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 7, first atom 1000 (140616 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 1262 (114762 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 9, first atom 1281 (122211 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 1352 (158257 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1109 (207568 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1111 (131594 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1065 (115091 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 999 (132575 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 998 (102271 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1000 (106383 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1109 (181409 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1514 (150211 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1707 (127023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1160 (101405 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 998 (125162 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1510 (166020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1505 (148053 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1505 (161072 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1039 (110378 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1514 (163852 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1109 (101633 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1039 (106114 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1514 (320385 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1039 (111820 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1039 (102585 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1509 (118879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1510 (111758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1509 (107601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1506 (130964 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1509 (274014 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1506 (104885 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1513 (108232 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1358 (101859 -> 100000)
+Warn: 146 atom(s) hit accel clamp on step 4, first atom 341 (127588 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 5, first atom 1022 (119834 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 6, first atom 1022 (121295 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 1042 (206079 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 8, first atom 1042 (189169 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 383 (108739 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 1037 (210922 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1263 (226437 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1041 (109000 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1263 (103392 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1110 (145081 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1041 (149901 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1328 (100902 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1315 (106028 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1194 (121219 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1409 (113757 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1110 (119882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1330 (105870 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1041 (102302 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1282 (182167 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1368 (126389 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1000 (111176 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1889 (100626 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1598 (113628 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1442 (137465 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1442 (109179 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1366 (108078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1110 (104188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1444 (105376 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1358 (101816 -> 100000)
+Warn: 167 atom(s) hit accel clamp on step 1, first atom 329 (118002 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 999 (215180 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 3, first atom 455 (137373 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 4, first atom 1003 (127340 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 1022 (128281 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 6, first atom 1022 (149356 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 1001 (135623 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1263 (137130 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 9, first atom 1044 (101928 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 1041 (108564 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 1110 (211330 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1112 (106982 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1356 (115932 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1427 (119572 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1000 (241910 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1002 (101946 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1538 (300680 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1330 (162306 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1040 (302695 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1042 (101205 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 999 (101096 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1427 (125900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1431 (119100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1427 (106146 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1491 (108666 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1536 (123863 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1773 (115934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1035 (116522 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1166 (107074 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1617 (100908 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1353 (145047 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1773 (100646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1427 (120985 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1035 (102762 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1615 (105129 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1364 (101795 -> 100000)
+Warn: 163 atom(s) hit accel clamp on step 1, first atom 329 (119238 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 1005 (218114 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 3, first atom 455 (129925 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 4, first atom 1009 (129369 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 1028 (131045 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 1028 (140739 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 1007 (141659 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 8, first atom 1273 (108996 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 1048 (100001 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 1047 (213015 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1028 (103623 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1118 (141356 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1048 (130326 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1006 (331340 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1006 (228706 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1007 (107164 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1626 (296677 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1336 (200995 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1046 (287789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1367 (111721 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1288 (141526 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1048 (101650 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1373 (140494 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1359 (104950 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1335 (101068 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1433 (107176 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1359 (173492 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1359 (111812 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1803 (132762 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1575 (150159 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1361 (103126 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1784 (100182 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1433 (157980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1433 (189759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1433 (141844 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1433 (107897 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1221 (102650 -> 100000)
+Warn: 171 atom(s) hit accel clamp on step 1, first atom 331 (119080 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 562 (361747 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 3, first atom 457 (174447 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 562 (151443 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 5, first atom 562 (230877 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 1021 (101887 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 564 (124990 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 1329 (127445 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 1040 (111582 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 1021 (104352 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1109 (195450 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1111 (166648 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1041 (127340 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 999 (240971 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 999 (203435 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1353 (467147 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1109 (185093 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1330 (153902 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1039 (240657 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1041 (106953 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 998 (102874 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1353 (367701 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1353 (261765 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1353 (114701 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1354 (299803 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1428 (139227 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1506 (101674 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1506 (427228 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1510 (122152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1515 (146859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1506 (101571 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1569 (128755 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1358 (110708 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1506 (163125 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1354 (124980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1354 (109616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1510 (137921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1354 (102794 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1506 (135421 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1506 (110871 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1358 (101444 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1511 (137897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1358 (145185 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1354 (144636 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1513 (112960 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 999 (124373 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 999 (105042 -> 100000)
+Warn: 133 atom(s) hit accel clamp on step 4, first atom 476 (352878 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 5, first atom 556 (360548 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 6, first atom 559 (179958 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 556 (108790 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 556 (285088 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 1030 (673719 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 558 (110039 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 1251 (136315 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1029 (113783 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1029 (102723 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1098 (108819 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1030 (101115 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 577 (154985 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1504 (176932 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1182 (111873 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1342 (124558 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1188 (172652 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1485 (528986 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1438 (183215 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1505 (688984 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1553 (123442 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1438 (172654 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1497 (231249 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1503 (191781 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1503 (126976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1870 (107934 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1498 (138249 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1486 (135866 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1421 (175411 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1505 (100194 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1504 (416249 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1498 (147770 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1498 (151687 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1498 (124155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1498 (169934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1498 (114480 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1497 (144949 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1497 (113005 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1498 (393466 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1498 (241906 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1486 (112596 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1504 (101620 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1498 (116613 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1503 (124859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1274 (202573 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1274 (134298 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 4, first atom 340 (120851 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 5, first atom 559 (360180 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 6, first atom 562 (180614 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 7, first atom 1034 (236809 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 559 (317959 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 1034 (1328116 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 561 (154440 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1255 (167787 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1345 (129073 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1033 (116362 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 386 (127373 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1033 (187097 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1033 (211854 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1508 (357373 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1486 (586964 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1033 (116201 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1192 (138358 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1156 (109838 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1345 (140778 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1033 (117695 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1347 (109785 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1345 (114178 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1507 (289968 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1804 (100376 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1422 (172615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1502 (141705 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1422 (106689 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1425 (141146 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1341 (156408 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1345 (102012 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1032 (149179 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1509 (111101 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1420 (102845 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1348 (548873 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1505 (129017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1486 (110380 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1498 (102991 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1034 (122643 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1504 (278113 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1350 (109504 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.08 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5630 / 5702 solvent mols in 355 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41302 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1079 (112774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1434 (109767 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1434 (207853 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.07 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5630 / 5701 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40423 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.06 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5629 / 5701 solvent mols in 342 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39102 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1055 (138208 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1718 (113519 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.07 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5630 / 5701 solvent mols in 332 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38368 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.07 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5630 / 5701 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36472 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1065 (206581 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 1, first atom 322 (118317 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 2, first atom 555 (362330 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 3, first atom 1183 (141862 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 4, first atom 1025 (107382 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 5, first atom 1026 (200657 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 1025 (242293 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 459 (155004 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 1319 (134715 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 1025 (108669 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 545 (159997 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1180 (230241 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 1143 (107728 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1147 (107091 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1407 (110046 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1175 (100876 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1175 (130414 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1181 (141967 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1145 (136350 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1024 (151210 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1487 (114863 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1027 (117633 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1426 (116679 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1343 (108504 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1488 (131439 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1422 (158391 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1025 (107385 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1336 (103523 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1491 (136242 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1396 (110427 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1340 (288628 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1496 (255712 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1496 (142580 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1496 (137766 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1436 (100480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1496 (334362 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1347 (109568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1492 (254668 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1487 (129406 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1489 (101643 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1340 (111941 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1490 (128856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1493 (117889 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1493 (113459 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1406 (140300 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1492 (105186 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1272 (109935 -> 100000)
+Warn: 143 atom(s) hit accel clamp on step 5, first atom 376 (135390 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 6, first atom 559 (363234 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 7, first atom 562 (179081 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 1032 (246967 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 1032 (206775 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 1030 (121960 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 549 (102478 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1031 (138695 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 1034 (117523 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 559 (103094 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1184 (117046 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1032 (103285 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1031 (134119 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1341 (226581 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1184 (160491 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1421 (111767 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1192 (130760 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1154 (105316 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1439 (114991 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1443 (117322 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1439 (456375 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1439 (256144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1510 (134023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1412 (185276 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1430 (130578 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1499 (152554 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1499 (126656 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1499 (106130 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1504 (108269 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1034 (113841 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1608 (118560 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1034 (103942 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1495 (199536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1030 (107411 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1495 (491676 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1421 (149289 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1692 (122467 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.18 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5705 solvent mols in 319 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36515 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1191 (129114 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1341 (200619 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1405 (110455 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.17 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5705 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36411 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.15 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5634 / 5704 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36396 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1076 (135214 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1419 (129995 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.17 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5705 solvent mols in 323 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36644 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.17 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5705 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41143 ms
+Warn: 146 atom(s) hit accel clamp on step 6, first atom 4 (348950 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 7, first atom 554 (360628 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 1005 (140120 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 9, first atom 1024 (123030 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 554 (222802 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 1024 (216660 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 556 (100217 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1025 (108234 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1027 (110509 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1457 (116344 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 1174 (226666 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1093 (103079 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1176 (200485 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1416 (144944 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 993 (115660 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1831 (129697 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1182 (170457 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 991 (148701 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1815 (111398 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1530 (162798 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1815 (484931 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1509 (119802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1412 (113047 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1416 (129281 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1499 (146631 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1499 (335188 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1248 (114888 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1027 (199707 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1027 (187799 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1507 (127977 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1019 (105250 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1027 (118501 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1434 (110278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1023 (108246 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1501 (101335 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1689 (251868 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1504 (134348 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1504 (100687 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 988 (523337 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1255 (123316 -> 100000)
+Warn: 161 atom(s) hit accel clamp on step 6, first atom 333 (103558 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 7, first atom 554 (361169 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 1174 (152711 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 1018 (227972 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 554 (273819 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 1018 (425786 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 1013 (247493 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 1236 (348895 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 14, first atom 379 (135192 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1017 (120155 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1172 (204319 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1020 (117929 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1327 (129851 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1330 (265189 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1330 (106251 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1329 (109503 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1173 (149074 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1019 (108412 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1333 (417328 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1329 (103093 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1466 (217776 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1327 (106045 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1398 (101270 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1431 (132599 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1431 (104272 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1482 (105796 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1336 (165856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1326 (112808 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1336 (101290 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1488 (115684 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1401 (111813 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1484 (127516 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1742 (148487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1514 (133622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1328 (108202 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1742 (101417 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1339 (107297 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1402 (127819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1339 (112982 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1339 (138766 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1864 (124384 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1860 (116896 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1858 (130984 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1489 (142102 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1858 (106231 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1467 (163235 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1402 (101512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1502 (173957 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1502 (4145770 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1502 (2839483 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 88, first atom 1500 (148869 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1500 (116528 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 93, first atom 762 (344139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 95, first atom 1126 (191117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 153 (261919 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 97, first atom 1126 (198391 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 98, first atom 1126 (276669 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 99, first atom 1126 (150109 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 100, first atom 1126 (122345 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 101, first atom 1126 (173825 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 103, first atom 1527 (367245 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 104, first atom 1527 (297882 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 105, first atom 1141 (100864 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 106, first atom 1143 (115204 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 107, first atom 1525 (201707 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 108, first atom 1143 (126530 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 109, first atom 1525 (137549 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 110, first atom 1143 (138018 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 111, first atom 1596 (175441 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 112, first atom 1136 (103193 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 113, first atom 1143 (121621 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 114, first atom 1135 (101137 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 115, first atom 1130 (124070 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 117, first atom 1529 (109661 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 118, first atom 1633 (109216 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 119, first atom 1130 (197536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 120, first atom 1130 (179883 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 121, first atom 1138 (185220 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 122, first atom 1140 (1553041 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 123, first atom 1140 (243166 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 124, first atom 1127 (473839 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 125, first atom 1025 (322881 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 126, first atom 1025 (459090 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 127, first atom 1025 (1047278 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 128, first atom 1025 (543330 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 129, first atom 1025 (428527 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 130, first atom 1002 (437568 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 131, first atom 1025 (161920 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 132, first atom 800 (103041 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 133, first atom 1027 (545876 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 134, first atom 747 (116741 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 135, first atom 760 (154682 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 136, first atom 760 (266642 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 137, first atom 1031 (105187 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 138, first atom 1031 (161558 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 139, first atom 499 (348656 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 140, first atom 1130 (172268 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 141, first atom 1031 (128209 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 142, first atom 965 (166540 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 143, first atom 1076 (105575 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 144, first atom 579 (194226 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 145, first atom 1131 (471260 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 146, first atom 1140 (217372 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 147, first atom 605 (160084 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 148, first atom 1076 (527434 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 149, first atom 1026 (180110 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 150, first atom 1022 (110820 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 151, first atom 904 (257680 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 152, first atom 1075 (254111 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 153, first atom 248 (303458 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 154, first atom 281 (179702 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 155, first atom 859 (261386 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 156, first atom 1012 (1031943 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 157, first atom 1012 (202920 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 158, first atom 1012 (538884 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 159, first atom 34 (150726 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 160, first atom 483 (128378 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 161, first atom 1016 (109653 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 162, first atom 1122 (142845 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 163, first atom 1025 (114725 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 164, first atom 1217 (146378 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 165, first atom 764 (105128 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 166, first atom 989 (106986 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 167, first atom 1010 (109411 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 168, first atom 1010 (105037 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 169, first atom 1013 (159025 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 170, first atom 1018 (136723 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 171, first atom 371 (262884 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 172, first atom 1016 (161978 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 173, first atom 917 (266766 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 174, first atom 1007 (114515 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 175, first atom 1019 (357618 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 176, first atom 1016 (120687 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 177, first atom 92 (300171 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 178, first atom 65 (352922 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 179, first atom 909 (143415 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 180, first atom 43 (132177 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 181, first atom 958 (106587 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 182, first atom 734 (346403 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 183, first atom 222 (110316 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 184, first atom 367 (261339 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 185, first atom 11 (130188 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 186, first atom 34 (175913 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 187, first atom 293 (252969 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 188, first atom 596 (343837 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 189, first atom 554 (177616 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 190, first atom 812 (210650 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 191, first atom 26 (131241 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 192, first atom 26 (120568 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 193, first atom 730 (108324 -> 100000)
+Warn: 91 atom(s) hit accel clamp on step 194, first atom 26 (137837 -> 100000)
+Warn: 105 atom(s) hit accel clamp on step 195, first atom 863 (131575 -> 100000)
+Warn: 108 atom(s) hit accel clamp on step 196, first atom 513 (113565 -> 100000)
+Warn: 111 atom(s) hit accel clamp on step 197, first atom 257 (219254 -> 100000)
+Warn: 129 atom(s) hit accel clamp on step 198, first atom 67 (173227 -> 100000)
+Warn: 135 atom(s) hit accel clamp on step 199, first atom 37 (112669 -> 100000)
+Warn: 150 atom(s) hit accel clamp on step 200, first atom 69 (111656 -> 100000)
+Warn: 139 atom(s) hit accel clamp on step 201, first atom 248 (132507 -> 100000)
+Warn: 162 atom(s) hit accel clamp on step 202, first atom 337 (126926 -> 100000)
+Warn: 185 atom(s) hit accel clamp on step 203, first atom 112 (178820 -> 100000)
+Warn: 197 atom(s) hit accel clamp on step 204, first atom 187 (347015 -> 100000)
+Warn: 230 atom(s) hit accel clamp on step 205, first atom 0 (213320 -> 100000)
+Warn: 261 atom(s) hit accel clamp on step 206, first atom 254 (178231 -> 100000)
+Warn: 273 atom(s) hit accel clamp on step 207, first atom 251 (401719 -> 100000)
+Warn: 310 atom(s) hit accel clamp on step 208, first atom 34 (119845 -> 100000)
+Warn: 327 atom(s) hit accel clamp on step 209, first atom 1 (107317 -> 100000)
+Warn: 376 atom(s) hit accel clamp on step 210, first atom 4 (112696 -> 100000)
+Warn: 422 atom(s) hit accel clamp on step 211, first atom 12 (315644 -> 100000)
+Warn: 437 atom(s) hit accel clamp on step 212, first atom 5 (132106 -> 100000)
+Warn: 479 atom(s) hit accel clamp on step 213, first atom 4 (335001 -> 100000)
+Warn: 537 atom(s) hit accel clamp on step 214, first atom 0 (239278 -> 100000)
+Warn: 570 atom(s) hit accel clamp on step 215, first atom 3 (274280 -> 100000)
+Warn: 621 atom(s) hit accel clamp on step 216, first atom 4 (128667 -> 100000)
+Warn: 706 atom(s) hit accel clamp on step 217, first atom 4 (134972 -> 100000)
+Warn: 753 atom(s) hit accel clamp on step 218, first atom 4 (346620 -> 100000)
+Warn: 809 atom(s) hit accel clamp on step 219, first atom 7 (171037 -> 100000)
+Warn: 851 atom(s) hit accel clamp on step 220, first atom 5 (101931 -> 100000)
+Warn: 920 atom(s) hit accel clamp on step 221, first atom 1 (150017 -> 100000)
+Warn: 952 atom(s) hit accel clamp on step 222, first atom 2 (186371 -> 100000)
+Warn: 1000 atom(s) hit accel clamp on step 223, first atom 0 (289883 -> 100000)
+Warn: 1032 atom(s) hit accel clamp on step 224, first atom 1 (362448 -> 100000)
+Warn: 1062 atom(s) hit accel clamp on step 225, first atom 2 (375198 -> 100000)
+Warn: 1094 atom(s) hit accel clamp on step 226, first atom 1 (361445 -> 100000)
+Warn: 1159 atom(s) hit accel clamp on step 227, first atom 0 (304239 -> 100000)
+Warn: 1190 atom(s) hit accel clamp on step 228, first atom 1 (132138 -> 100000)
+Warn: 1183 atom(s) hit accel clamp on step 229, first atom 1 (268157 -> 100000)
+Warn: 1204 atom(s) hit accel clamp on step 230, first atom 0 (511763 -> 100000)
+Warn: 1285 atom(s) hit accel clamp on step 231, first atom 0 (158299 -> 100000)
+Warn: 1318 atom(s) hit accel clamp on step 232, first atom 1 (301401 -> 100000)
+Warn: 1308 atom(s) hit accel clamp on step 233, first atom 0 (126979 -> 100000)
+Warn: 1281 atom(s) hit accel clamp on step 234, first atom 0 (366190 -> 100000)
+Warn: 1308 atom(s) hit accel clamp on step 235, first atom 1 (317634 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1419 (2001820 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1657 (110478 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1419 (196665 -> 100000)
+Warn: 150 atom(s) hit accel clamp on step 3, first atom 4 (322102 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 4, first atom 1008 (133767 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 5, first atom 450 (147776 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 6, first atom 1027 (123586 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 1028 (195206 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 1027 (211067 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1023 (193494 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 10, first atom 1246 (119850 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1030 (116687 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1275 (117525 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1027 (173148 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1027 (109927 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 994 (152196 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1689 (944288 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1815 (207019 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1184 (101739 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1407 (152572 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1096 (144262 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1312 (104781 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1828 (130831 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1265 (155651 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1580 (110884 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1694 (174669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1580 (101882 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1869 (116052 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1028 (139886 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1336 (101579 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1816 (106397 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1030 (100280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1411 (164165 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1341 (110718 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1763 (138173 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1413 (110732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1406 (300071 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1352 (109016 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1044 (191789 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 2, first atom 4 (339542 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 3, first atom 561 (360662 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 1184 (168806 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 5, first atom 561 (115288 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 561 (347154 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 7, first atom 999 (352223 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 8, first atom 465 (172142 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 1245 (159575 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 1030 (111785 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 551 (186709 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 999 (254811 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1264 (182091 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1031 (165817 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1335 (159035 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1264 (100772 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1338 (164925 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1182 (361242 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 566 (134798 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1334 (333443 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1143 (146565 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1264 (168699 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1436 (131437 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1497 (532895 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1495 (114415 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1341 (123011 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1497 (321419 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1492 (133282 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1495 (115934 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 577 (130386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1492 (227424 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1424 (100015 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1497 (125289 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1488 (185580 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1497 (419750 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 566 (127639 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1335 (219691 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 566 (177429 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1417 (107362 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1491 (103149 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1492 (298813 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 566 (138469 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1492 (355702 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1489 (105777 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1341 (123075 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1497 (118294 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1497 (217387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1497 (222585 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 566 (116186 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1492 (115886 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 566 (133152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1415 (124803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1497 (185896 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1492 (143844 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1492 (126875 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1491 (131711 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1497 (101858 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1498 (111847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1497 (216127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1493 (102241 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1498 (207937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 88, first atom 1497 (160468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1492 (267062 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 92, first atom 1491 (122646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1492 (153458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 990 (550897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1257 (112403 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 7, first atom 371 (107062 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 8, first atom 554 (363969 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 9, first atom 1020 (102550 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 1020 (223665 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 554 (342555 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 12, first atom 1018 (114861 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 556 (103453 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 1015 (129789 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1022 (105146 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 389 (201641 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 1169 (202335 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1019 (148056 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1171 (203520 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1401 (114972 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1327 (123823 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1169 (148640 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1177 (142070 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1328 (120134 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1021 (102995 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1336 (129661 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1334 (2079017 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1331 (117882 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1334 (107384 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1334 (100604 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1334 (184258 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1334 (957997 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1334 (400135 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1430 (114000 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1495 (114766 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1327 (110431 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1405 (143523 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1430 (115598 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1342 (101592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1419 (174289 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1443 (110629 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1327 (293942 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1327 (164358 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1419 (130525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1419 (215807 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 49, first atom 1327 (111764 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1403 (101182 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1496 (123721 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1812 (103657 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1489 (127966 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1338 (155472 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1334 (119158 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.05 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5701 solvent mols in 377 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41299 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1064 (118835 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.04 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5700 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42071 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.02 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5634 / 5700 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41177 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1075 (122564 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1437 (174034 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1437 (190622 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.04 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5700 solvent mols in 352 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42428 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.04 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5700 solvent mols in 352 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40592 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1427 (624867 -> 100000)
+Warn: 172 atom(s) hit accel clamp on step 1, first atom 4 (347983 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 992 (116637 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 3, first atom 1184 (172848 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 1026 (111142 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 5, first atom 1007 (115186 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 6, first atom 1007 (129307 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 7, first atom 995 (108901 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 8, first atom 1245 (138406 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1314 (247822 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 10, first atom 1026 (172283 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1026 (178027 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1095 (128964 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 994 (222082 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1348 (128783 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1303 (134739 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 995 (111648 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1182 (318612 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1095 (144335 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 998 (140450 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1836 (133792 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1264 (125829 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1354 (113506 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1350 (129654 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1353 (189412 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1354 (408352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1027 (101437 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1566 (104494 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 995 (100880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1343 (222076 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1025 (129888 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1697 (246148 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1342 (113365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1342 (136591 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1342 (118696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1342 (112149 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 989 (632684 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1256 (113892 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 7, first atom 338 (126929 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 8, first atom 553 (362960 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 1019 (121478 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 553 (107641 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 11, first atom 1019 (250515 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 12, first atom 378 (132006 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 1014 (353800 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1175 (114102 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1021 (123846 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 553 (128928 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1168 (209207 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1021 (150350 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1140 (126490 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1176 (141492 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1334 (113255 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1018 (154747 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1295 (123334 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 1168 (106826 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1138 (110923 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1295 (110628 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1295 (103396 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1433 (163875 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1441 (111063 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1176 (113125 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1489 (429856 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1424 (161962 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1491 (116293 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1414 (116197 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1346 (2111555 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1346 (2124898 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1346 (166772 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1451 (113371 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 554 (134486 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1346 (121770 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1413 (241766 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1500 (421376 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1498 (106473 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1410 (103010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1499 (106085 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1344 (115266 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1497 (130585 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1490 (103434 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1498 (120219 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1343 (137397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1490 (196380 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1489 (243330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1490 (101509 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1490 (197562 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1490 (626303 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1490 (110481 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1343 (103209 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1491 (100019 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1041 (535840 -> 100000)
+Warn: 182 atom(s) hit accel clamp on step 1, first atom 4 (346959 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 557 (362241 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 3, first atom 1183 (153664 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 4, first atom 1027 (106010 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 5, first atom 1008 (129627 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 6, first atom 995 (104083 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 7, first atom 461 (161960 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 8, first atom 1008 (118621 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 1263 (101471 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 10, first atom 1177 (129361 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1263 (169609 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 382 (114662 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 995 (104996 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1430 (107072 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1302 (126766 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 993 (104235 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 996 (106012 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1182 (101326 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 999 (154625 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1026 (129119 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1263 (123799 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 999 (103575 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1349 (344089 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1349 (570680 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 999 (112657 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1432 (102300 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1353 (118415 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 999 (119146 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1348 (100948 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1500 (1352816 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1484 (126770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1353 (126469 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1353 (100345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1505 (162692 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1350 (155140 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1505 (112508 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1445 (159079 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1499 (125514 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1395 (188523 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1444 (118866 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1350 (303766 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1444 (104980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1505 (137012 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1505 (108198 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1444 (106046 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1505 (119445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1505 (105168 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1423 (152855 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1214 (140237 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1286 (110024 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 6, first atom 4 (348914 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 7, first atom 556 (363665 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 8, first atom 311 (174497 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 1041 (150500 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 10, first atom 1205 (103210 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1149 (107265 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 1184 (110858 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1304 (552927 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1319 (337367 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 555 (109355 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1276 (108879 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1276 (147596 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 557 (111389 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1275 (290698 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1343 (107776 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 996 (114770 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1272 (119701 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1277 (190549 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1149 (111333 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1354 (104122 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1484 (216468 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1275 (157747 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1505 (285497 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1250 (102728 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1506 (4365913 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1484 (111623 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1432 (219071 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1273 (132598 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1506 (114595 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1485 (315649 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 557 (127472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1499 (101851 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1506 (428112 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1353 (119206 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1504 (101641 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1506 (297829 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1273 (118661 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1815 (105146 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1498 (101974 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1419 (104192 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1343 (126795 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1497 (124149 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1497 (149304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1497 (145277 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1064 (189765 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 1, first atom 4 (343286 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 554 (361482 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 3, first atom 1192 (162166 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 1000 (100181 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 1059 (105069 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 6, first atom 1015 (110898 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 458 (165978 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 8, first atom 1034 (108464 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1034 (214738 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 10, first atom 1034 (101042 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1272 (173298 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 1103 (200030 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1002 (294326 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1351 (115854 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1311 (131468 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1355 (120077 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1001 (167053 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1191 (111471 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1154 (128220 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1033 (142036 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1272 (134008 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1430 (117254 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1421 (100513 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1001 (120030 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1428 (129677 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1441 (102956 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1504 (428460 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1457 (123574 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1359 (137504 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1489 (112647 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1492 (176575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1513 (256753 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1351 (135035 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1513 (405949 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1513 (236698 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1504 (110669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1504 (116934 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1497 (226030 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1497 (109500 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1504 (104179 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1493 (125577 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1508 (330968 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1497 (133607 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1314 (161239 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1515 (125000 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.07 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5636 / 5701 solvent mols in 333 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36609 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1040 (194804 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1040 (114856 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1775 (113775 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.05 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5701 solvent mols in 326 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36645 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.04 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5700 solvent mols in 323 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36538 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1068 (117732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1434 (116968 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1249 (160707 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1433 (250601 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1439 (114860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1810 (102840 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.05 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5701 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40776 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.05 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5635 / 5701 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41894 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1259 (191121 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 1, first atom 321 (119306 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 553 (361894 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 3, first atom 464 (159961 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 475 (159313 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 553 (304756 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 6, first atom 457 (110804 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 7, first atom 555 (117645 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 475 (123264 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 1020 (122498 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1020 (298359 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1020 (323202 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 378 (121782 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1020 (132814 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1449 (231261 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1311 (107635 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1293 (339143 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1177 (186040 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1089 (167558 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1293 (299510 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1021 (125920 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1293 (105571 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1299 (141524 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 579 (116509 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1491 (169681 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1441 (106620 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1021 (133781 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1431 (134752 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1510 (107548 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1350 (184187 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1350 (260382 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1431 (186591 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1292 (113140 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1348 (342166 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1348 (135361 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1510 (199860 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1343 (123695 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1287 (166158 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1500 (189599 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1345 (102705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1495 (101344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1343 (109061 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1491 (123960 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1314 (143130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1491 (152021 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1314 (120088 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1491 (134611 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1495 (189113 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1491 (164544 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1519 (114313 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1495 (456826 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1495 (234730 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1314 (132940 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1495 (135612 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1419 (129262 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1419 (107361 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1498 (101678 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1500 (111767 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1028 (112607 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 1, first atom 4 (352481 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 2, first atom 554 (362290 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 3, first atom 465 (162697 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 476 (166250 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 554 (273471 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 458 (116369 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 556 (104317 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 476 (124681 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 1267 (100538 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 1317 (166859 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1267 (159866 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 379 (106790 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 379 (102713 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1350 (189991 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1306 (100083 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1301 (343518 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1185 (162043 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1097 (153124 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1357 (178522 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1301 (218046 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1356 (151629 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1353 (1490485 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1353 (265117 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 993 (512812 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1356 (183623 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1448 (185853 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1357 (2144029 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1357 (401284 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1358 (152009 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1484 (105595 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1357 (806186 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1357 (398419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1358 (126003 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1357 (232606 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1372 (112093 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1421 (124114 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1349 (114730 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1372 (100794 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1508 (127423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1502 (269046 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1399 (114453 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1490 (112229 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1301 (146665 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1508 (126000 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1508 (134758 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1347 (103904 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1517 (143956 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1505 (110107 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1302 (106320 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1427 (179245 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1505 (1069573 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 563 (226859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1436 (104149 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1436 (239748 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 741 (282475 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1436 (163385 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1679 (244167 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1506 (298578 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 73, first atom 1010 (2243234 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1505 (197794 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 75, first atom 1010 (112499 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1677 (106593 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1434 (173503 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1709 (286945 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 80, first atom 1049 (162656 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 81, first atom 484 (106314 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1349 (206277 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 83, first atom 1349 (472096 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 84, first atom 1349 (556531 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 85, first atom 1349 (292222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1349 (490865 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 87, first atom 575 (349501 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 88, first atom 1348 (190197 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 89, first atom 1512 (786868 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 90, first atom 1447 (130759 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 91, first atom 1446 (156550 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 92, first atom 1505 (153390 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 93, first atom 1447 (1328063 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 94, first atom 391 (112383 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 95, first atom 1027 (185533 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 96, first atom 1027 (152650 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 97, first atom 1027 (670360 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 98, first atom 1027 (247295 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 99, first atom 1027 (373644 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 100, first atom 1027 (262679 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 101, first atom 1163 (270682 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 102, first atom 1163 (132387 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 103, first atom 1327 (113852 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 104, first atom 1271 (308898 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 105, first atom 302 (303146 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 106, first atom 1271 (185372 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 107, first atom 569 (117326 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 108, first atom 1271 (394969 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 109, first atom 1271 (291337 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 110, first atom 1235 (231730 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 111, first atom 251 (114205 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 112, first atom 1232 (1426575 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 113, first atom 342 (151579 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 114, first atom 282 (135809 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 115, first atom 1037 (111323 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 116, first atom 863 (265389 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 117, first atom 1060 (215075 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 118, first atom 823 (217750 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 119, first atom 1059 (114643 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 120, first atom 1007 (108453 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 121, first atom 1000 (198100 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 122, first atom 12 (212505 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 123, first atom 856 (198824 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 124, first atom 631 (102402 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 125, first atom 1222 (156817 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 126, first atom 111 (295626 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 127, first atom 92 (104862 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 128, first atom 1003 (143472 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 129, first atom 119 (127669 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 130, first atom 137 (114318 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 131, first atom 1032 (126657 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 132, first atom 1007 (200685 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 133, first atom 137 (262597 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 134, first atom 1004 (135522 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 135, first atom 622 (153990 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 136, first atom 186 (348126 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 137, first atom 1002 (994567 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 138, first atom 188 (105660 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 139, first atom 19 (121268 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 140, first atom 955 (227471 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 141, first atom 265 (114309 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 142, first atom 9 (239987 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 143, first atom 40 (344693 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 144, first atom 342 (144860 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 145, first atom 4 (118687 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 146, first atom 9 (208595 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 147, first atom 4 (137398 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 148, first atom 1001 (268779 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 149, first atom 861 (165782 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 150, first atom 763 (250331 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 151, first atom 770 (326659 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 152, first atom 126 (206627 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 153, first atom 264 (265468 -> 100000)
+Warn: 95 atom(s) hit accel clamp on step 154, first atom 164 (132277 -> 100000)
+Warn: 117 atom(s) hit accel clamp on step 155, first atom 334 (104353 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 156, first atom 274 (146610 -> 100000)
+Warn: 154 atom(s) hit accel clamp on step 157, first atom 66 (302155 -> 100000)
+Warn: 154 atom(s) hit accel clamp on step 158, first atom 4 (131106 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 159, first atom 2 (341974 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 160, first atom 43 (163645 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 161, first atom 35 (142303 -> 100000)
+Warn: 217 atom(s) hit accel clamp on step 162, first atom 2 (197117 -> 100000)
+Warn: 231 atom(s) hit accel clamp on step 163, first atom 2 (121661 -> 100000)
+Warn: 243 atom(s) hit accel clamp on step 164, first atom 3 (238933 -> 100000)
+Warn: 268 atom(s) hit accel clamp on step 165, first atom 35 (264911 -> 100000)
+Warn: 300 atom(s) hit accel clamp on step 166, first atom 32 (113416 -> 100000)
+Warn: 343 atom(s) hit accel clamp on step 167, first atom 3 (245789 -> 100000)
+Warn: 375 atom(s) hit accel clamp on step 168, first atom 11 (190339 -> 100000)
+Warn: 394 atom(s) hit accel clamp on step 169, first atom 2 (115441 -> 100000)
+Warn: 432 atom(s) hit accel clamp on step 170, first atom 4 (150085 -> 100000)
+Warn: 456 atom(s) hit accel clamp on step 171, first atom 2 (133111 -> 100000)
+Warn: 484 atom(s) hit accel clamp on step 172, first atom 28 (170164 -> 100000)
+Warn: 534 atom(s) hit accel clamp on step 173, first atom 3 (271567 -> 100000)
+Warn: 593 atom(s) hit accel clamp on step 174, first atom 39 (106847 -> 100000)
+Warn: 625 atom(s) hit accel clamp on step 175, first atom 12 (175436 -> 100000)
+Warn: 664 atom(s) hit accel clamp on step 176, first atom 2 (189859 -> 100000)
+Warn: 689 atom(s) hit accel clamp on step 177, first atom 2 (202370 -> 100000)
+Warn: 767 atom(s) hit accel clamp on step 178, first atom 4 (133511 -> 100000)
+Warn: 792 atom(s) hit accel clamp on step 179, first atom 9 (115051 -> 100000)
+Warn: 858 atom(s) hit accel clamp on step 180, first atom 4 (367523 -> 100000)
+Warn: 914 atom(s) hit accel clamp on step 181, first atom 4 (260061 -> 100000)
+Warn: 908 atom(s) hit accel clamp on step 182, first atom 5 (225364 -> 100000)
+Warn: 997 atom(s) hit accel clamp on step 183, first atom 1 (358038 -> 100000)
+Warn: 1021 atom(s) hit accel clamp on step 184, first atom 5 (144160 -> 100000)
+Warn: 1084 atom(s) hit accel clamp on step 185, first atom 5 (108993 -> 100000)
+Warn: 1101 atom(s) hit accel clamp on step 186, first atom 1 (139439 -> 100000)
+Warn: 1156 atom(s) hit accel clamp on step 187, first atom 0 (110447 -> 100000)
+Warn: 1132 atom(s) hit accel clamp on step 188, first atom 2 (379276 -> 100000)
+Warn: 1211 atom(s) hit accel clamp on step 189, first atom 1 (112377 -> 100000)
+Warn: 1232 atom(s) hit accel clamp on step 190, first atom 1 (327494 -> 100000)
+Warn: 1231 atom(s) hit accel clamp on step 191, first atom 0 (276056 -> 100000)
+Warn: 1296 atom(s) hit accel clamp on step 192, first atom 1 (141207 -> 100000)
+Warn: 1329 atom(s) hit accel clamp on step 193, first atom 1 (122291 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1060 (266096 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1060 (151607 -> 100000)
+Warn: 179 atom(s) hit accel clamp on step 7, first atom 4 (349129 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 8, first atom 554 (364447 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 9, first atom 465 (141680 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 476 (133600 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 11, first atom 554 (269514 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 1029 (123696 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 556 (113104 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1250 (156241 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 1181 (137070 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1031 (113627 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1181 (354260 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1269 (110113 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 1151 (100322 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1347 (331346 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1308 (103628 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 998 (167392 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1321 (141812 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 556 (125543 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1308 (162503 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1308 (111430 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1308 (311927 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1308 (203933 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1353 (138746 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1308 (154751 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 578 (120970 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1425 (103793 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1510 (230654 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1509 (342552 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 582 (151976 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1491 (101330 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1356 (394150 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1424 (277912 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1423 (172895 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1506 (133962 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1505 (135832 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1429 (122343 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 1424 (130970 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1434 (209778 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1433 (107463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1424 (131911 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1505 (123515 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1505 (103346 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1520 (349745 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1521 (121939 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1511 (228741 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1511 (125084 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 56, first atom 1426 (320800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1510 (609225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1508 (121048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1424 (125558 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1519 (191158 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1507 (113542 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1510 (119337 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1504 (137695 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1510 (153794 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1510 (127408 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1510 (106022 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1371 (201144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1441 (118897 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 4, first atom 4 (333558 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 5, first atom 553 (360273 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 6, first atom 464 (132993 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 7, first atom 475 (153285 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 553 (340819 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 1027 (470938 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 555 (132770 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 991 (122471 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 1029 (138286 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1026 (154433 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1265 (138062 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1179 (115919 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 992 (124792 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1441 (219697 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1304 (151153 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1352 (124533 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 991 (263868 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 991 (130381 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1346 (100899 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1441 (128428 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1304 (196725 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1265 (135631 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1417 (257888 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 994 (139889 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1304 (244845 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1494 (106827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1500 (589622 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1416 (102635 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1480 (254318 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1020 (170272 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1500 (318780 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1345 (190217 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1501 (150601 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1498 (159055 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1347 (122989 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1498 (202469 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1677 (116277 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1499 (138771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1498 (105521 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1499 (3900709 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1499 (521104 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1502 (162456 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1307 (109536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1307 (169978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1887 (458383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1887 (563565 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1059 (110559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1059 (164028 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1059 (117355 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1059 (168167 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1059 (102971 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1056 (158659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1090 (143517 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1090 (169463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1090 (208814 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 100, first atom 1285 (320024 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 101, first atom 1285 (514795 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 1285 (541000 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 103, first atom 1285 (167494 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 109, first atom 1890 (418276 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 110, first atom 1890 (886127 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 111, first atom 1888 (373453 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 112, first atom 1884 (149731 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 113, first atom 1890 (262846 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1889 (144320 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 115, first atom 1890 (157786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 116, first atom 1890 (259290 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 118, first atom 1889 (187693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 124, first atom 1888 (116765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 149, first atom 1816 (4142452 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 150, first atom 893 (258777 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 151, first atom 893 (140228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 152, first atom 1539 (299526 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 153, first atom 1814 (187977 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 154, first atom 1538 (163844 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 155, first atom 1538 (445676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 156, first atom 1538 (109343 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 160, first atom 1894 (113608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 161, first atom 1538 (124558 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 162, first atom 1538 (155908 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 163, first atom 864 (106410 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 165, first atom 1796 (107748 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 166, first atom 1106 (119263 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 167, first atom 1106 (4152678 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 168, first atom 1538 (102031 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 169, first atom 1539 (167111 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 171, first atom 1796 (181318 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 172, first atom 1539 (257513 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 173, first atom 1539 (177518 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 174, first atom 1274 (124609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 175, first atom 1274 (493434 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 176, first atom 1087 (235620 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 177, first atom 1087 (4139879 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 178, first atom 70 (102706 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 179, first atom 1274 (132659 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 180, first atom 85 (119720 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 181, first atom 1057 (313252 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 182, first atom 1057 (132024 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 183, first atom 1274 (161744 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 184, first atom 1076 (150936 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 185, first atom 1118 (115139 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 186, first atom 1057 (113522 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 187, first atom 1110 (100229 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 188, first atom 1334 (122450 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 191, first atom 1118 (121786 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 192, first atom 1083 (136360 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 194, first atom 1334 (100662 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 196, first atom 1061 (143042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 197, first atom 1874 (240857 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 198, first atom 1076 (121049 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 199, first atom 1236 (145832 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 200, first atom 1894 (1581393 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 201, first atom 1061 (205258 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 202, first atom 1076 (134747 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 203, first atom 1061 (140296 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 204, first atom 1061 (198025 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 205, first atom 1233 (110465 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 206, first atom 1061 (173150 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 207, first atom 1061 (119231 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 208, first atom 1061 (141450 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 209, first atom 1061 (174837 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 210, first atom 1066 (203369 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 211, first atom 1061 (112009 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 212, first atom 974 (243443 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 213, first atom 87 (182646 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 214, first atom 1067 (235732 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 215, first atom 1075 (238915 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 216, first atom 1079 (141331 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 217, first atom 42 (243223 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 218, first atom 1035 (359869 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 219, first atom 1060 (207178 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 220, first atom 1060 (2065768 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 221, first atom 48 (176545 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 222, first atom 157 (100453 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 223, first atom 137 (127662 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 224, first atom 136 (133802 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 225, first atom 20 (125881 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 226, first atom 147 (118749 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 227, first atom 1011 (167042 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 228, first atom 147 (122472 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 229, first atom 509 (261979 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 230, first atom 517 (103616 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 231, first atom 169 (127047 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 232, first atom 1143 (284624 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 233, first atom 97 (131051 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 234, first atom 167 (363178 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 235, first atom 137 (145460 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 236, first atom 174 (142079 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 237, first atom 1056 (652638 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 238, first atom 317 (136007 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 239, first atom 317 (126176 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 240, first atom 9 (153543 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 241, first atom 88 (168673 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 242, first atom 202 (131072 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 243, first atom 104 (235524 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 244, first atom 48 (105182 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 245, first atom 94 (639063 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 246, first atom 99 (178855 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 247, first atom 100 (318945 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 248, first atom 264 (107456 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 249, first atom 345 (219736 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 250, first atom 130 (264721 -> 100000)
+Warn: 115 atom(s) hit accel clamp on step 251, first atom 351 (263711 -> 100000)
+Warn: 124 atom(s) hit accel clamp on step 252, first atom 52 (261494 -> 100000)
+Warn: 112 atom(s) hit accel clamp on step 253, first atom 51 (340048 -> 100000)
+Warn: 133 atom(s) hit accel clamp on step 254, first atom 104 (100910 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 255, first atom 50 (357185 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 256, first atom 70 (186030 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 257, first atom 4 (152712 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 258, first atom 167 (171756 -> 100000)
+Warn: 233 atom(s) hit accel clamp on step 259, first atom 0 (286099 -> 100000)
+Warn: 274 atom(s) hit accel clamp on step 260, first atom 39 (300994 -> 100000)
+Warn: 305 atom(s) hit accel clamp on step 261, first atom 12 (219359 -> 100000)
+Warn: 352 atom(s) hit accel clamp on step 262, first atom 6 (299602 -> 100000)
+Warn: 364 atom(s) hit accel clamp on step 263, first atom 3 (263997 -> 100000)
+Warn: 361 atom(s) hit accel clamp on step 264, first atom 29 (359997 -> 100000)
+Warn: 421 atom(s) hit accel clamp on step 265, first atom 46 (152073 -> 100000)
+Warn: 467 atom(s) hit accel clamp on step 266, first atom 0 (168357 -> 100000)
+Warn: 496 atom(s) hit accel clamp on step 267, first atom 12 (327309 -> 100000)
+Warn: 550 atom(s) hit accel clamp on step 268, first atom 2 (346450 -> 100000)
+Warn: 605 atom(s) hit accel clamp on step 269, first atom 3 (260140 -> 100000)
+Warn: 651 atom(s) hit accel clamp on step 270, first atom 4 (334220 -> 100000)
+Warn: 679 atom(s) hit accel clamp on step 271, first atom 4 (148289 -> 100000)
+Warn: 716 atom(s) hit accel clamp on step 272, first atom 1 (156419 -> 100000)
+Warn: 798 atom(s) hit accel clamp on step 273, first atom 3 (265059 -> 100000)
+Warn: 862 atom(s) hit accel clamp on step 274, first atom 1 (126014 -> 100000)
+Warn: 919 atom(s) hit accel clamp on step 275, first atom 0 (294230 -> 100000)
+Warn: 946 atom(s) hit accel clamp on step 276, first atom 3 (126757 -> 100000)
+Warn: 1027 atom(s) hit accel clamp on step 277, first atom 2 (208326 -> 100000)
+Warn: 1057 atom(s) hit accel clamp on step 278, first atom 2 (219793 -> 100000)
+Warn: 1111 atom(s) hit accel clamp on step 279, first atom 2 (100726 -> 100000)
+Warn: 1158 atom(s) hit accel clamp on step 280, first atom 2 (335506 -> 100000)
+Warn: 1203 atom(s) hit accel clamp on step 281, first atom 0 (232996 -> 100000)
+Warn: 1251 atom(s) hit accel clamp on step 282, first atom 1 (381302 -> 100000)
+Warn: 1305 atom(s) hit accel clamp on step 283, first atom 1 (401582 -> 100000)
+Warn: 1248 atom(s) hit accel clamp on step 284, first atom 1 (102652 -> 100000)
+Warn: 1237 atom(s) hit accel clamp on step 285, first atom 1 (101141 -> 100000)
+Warn: 1302 atom(s) hit accel clamp on step 286, first atom 5 (186034 -> 100000)
+Warn: 1352 atom(s) hit accel clamp on step 287, first atom 2 (414736 -> 100000)
+Warn: 1360 atom(s) hit accel clamp on step 288, first atom 2 (1002374 -> 100000)
+Warn: 1356 atom(s) hit accel clamp on step 289, first atom 2 (216420 -> 100000)
+Warn: 1361 atom(s) hit accel clamp on step 290, first atom 0 (126519 -> 100000)
+Warn: 1370 atom(s) hit accel clamp on step 291, first atom 0 (267691 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1243 (142544 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 1, first atom 341 (130353 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 557 (361822 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 3, first atom 468 (155061 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 479 (149294 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 5, first atom 557 (278541 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 461 (105761 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 7, first atom 559 (108383 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 8, first atom 479 (125149 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 1031 (110274 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 547 (146077 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 1346 (1038264 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 1097 (175011 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1053 (106481 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 1453 (107243 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1028 (189208 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1028 (104746 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1186 (148684 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1097 (131996 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1027 (104471 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 1347 (316038 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1347 (136342 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1353 (173608 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1423 (355170 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1508 (128177 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1030 (120204 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1424 (102522 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1423 (105843 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1448 (603737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1500 (179717 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1030 (118559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1501 (127201 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1345 (115035 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1353 (163136 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1447 (117023 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1027 (117988 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1498 (163191 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1508 (101361 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1526 (133171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1435 (105938 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1506 (215908 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1506 (197345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1426 (150961 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1425 (367672 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1501 (665157 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1501 (114635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1504 (156841 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1536 (118151 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1489 (165319 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1489 (112086 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1632 (166331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1641 (160864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1632 (106856 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 7, first atom 4 (318276 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 8, first atom 554 (360802 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 465 (126590 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 476 (115374 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 554 (290192 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1006 (101269 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 556 (105005 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 14, first atom 1026 (257828 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 1176 (126965 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1176 (102640 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1027 (104477 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1264 (183693 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 1148 (103573 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1050 (129082 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 1303 (271672 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 22, first atom 993 (134802 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1316 (127700 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 559 (111638 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1025 (146711 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 1024 (230061 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1264 (150632 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1316 (288818 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1316 (100340 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 578 (107154 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1316 (162579 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 32, first atom 578 (104739 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1024 (417795 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1024 (167268 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1027 (266729 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1024 (146194 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1504 (199644 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 1024 (191177 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1027 (322106 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1024 (120098 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1501 (392350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1499 (108061 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1027 (127128 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1027 (100785 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1346 (148844 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1346 (104036 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1346 (107956 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1344 (100976 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1346 (162404 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1344 (270027 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1344 (154703 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1344 (104144 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1513 (107659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1513 (106348 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1523 (101246 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1500 (172739 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1499 (100854 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1433 (107645 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1513 (104279 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.12 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5639 / 5703 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42051 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1412 (180672 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.11 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5639 / 5703 solvent mols in 367 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42070 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.09 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5637 / 5702 solvent mols in 337 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39062 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1061 (104489 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1735 (102750 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1242 (271839 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1242 (106135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1752 (161646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1752 (118567 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1752 (112297 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1432 (125225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1242 (174079 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.11 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5637 / 5703 solvent mols in 334 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39297 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.11 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5637 / 5703 solvent mols in 323 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36953 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1236 (160594 -> 100000)
+Warn: 185 atom(s) hit accel clamp on step 1, first atom 4 (348423 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 2, first atom 554 (361557 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 3, first atom 465 (159681 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 476 (150680 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 554 (349914 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 462 (138209 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 7, first atom 556 (110509 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 581 (233908 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 993 (411233 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 544 (245500 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 544 (134592 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1090 (179748 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 992 (1764917 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 992 (1021779 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1339 (100001 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1419 (105095 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1178 (168690 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1501 (220281 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 992 (103717 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1022 (288205 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1340 (303683 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1340 (185632 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1338 (102714 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1421 (122946 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 992 (257813 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1349 (286321 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1501 (104777 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1350 (272123 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1416 (179241 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1767 (171626 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1225 (4153852 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1225 (118615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1346 (111869 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1434 (134640 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1020 (105873 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1483 (108175 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1347 (132260 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1428 (128063 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1347 (108458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1228 (150975 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1415 (145742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1415 (162786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1418 (106047 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1020 (106596 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1414 (124295 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1418 (608854 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1418 (271066 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1759 (110180 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1497 (102763 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1419 (110431 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1501 (104217 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 780 (121247 -> 100000)
+Warn: 198 atom(s) hit accel clamp on step 1, first atom 4 (353206 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 2, first atom 553 (361350 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 3, first atom 464 (167342 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 4, first atom 475 (151382 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 5, first atom 553 (349724 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 6, first atom 457 (124358 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 7, first atom 555 (115608 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 8, first atom 475 (124592 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 9, first atom 991 (674299 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 543 (117580 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1175 (243932 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 378 (114438 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 990 (692574 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 991 (113891 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1310 (133675 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 991 (197254 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 988 (158677 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 991 (291389 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 990 (119542 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 995 (110740 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1258 (135291 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 995 (107492 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1344 (205085 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1348 (100045 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1353 (159893 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 988 (113064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1509 (109917 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1414 (100527 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1337 (129047 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1018 (101406 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1022 (121084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1477 (138700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1018 (114255 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1494 (102229 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1762 (137087 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1013 (106055 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1493 (114533 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1493 (211234 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1412 (105463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1518 (105812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1699 (121565 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1018 (102220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1496 (144568 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1336 (101104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1336 (110874 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1417 (114047 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1351 (110727 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1299 (106651 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1344 (127470 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 780 (119179 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 1, first atom 4 (349363 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 2, first atom 553 (361818 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 3, first atom 464 (150681 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 4, first atom 475 (132834 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 5, first atom 553 (349909 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 6, first atom 457 (129769 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 7, first atom 555 (110329 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 475 (123680 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 9, first atom 991 (349632 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 995 (429863 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 995 (115392 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 1088 (146363 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 990 (1279856 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 990 (292699 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1310 (114551 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1177 (109267 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1292 (1616558 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1088 (151204 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 990 (251568 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 335 (152151 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1258 (137130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1532 (130867 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1439 (383220 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1297 (106616 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 990 (100762 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1292 (113150 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1297 (175643 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1294 (159386 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1294 (485750 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1292 (104568 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1296 (167308 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1295 (342230 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1292 (378057 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 995 (126215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1557 (127014 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1296 (118767 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1430 (105043 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1412 (112109 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1295 (121823 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1412 (133490 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1500 (123674 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1501 (172257 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1518 (146174 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1518 (200088 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1296 (558518 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1296 (332865 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1493 (102926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1493 (109323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1418 (151015 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1508 (151890 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 991 (104909 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1430 (120102 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1298 (430953 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1300 (105273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1072 (151472 -> 100000)
+Warn: 184 atom(s) hit accel clamp on step 7, first atom 4 (348899 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 8, first atom 553 (360891 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 9, first atom 464 (143892 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 475 (140108 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 553 (348485 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1004 (100393 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 555 (105062 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 34 (147470 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1024 (318962 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 1342 (224639 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 906 (102920 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1314 (513127 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1314 (388297 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 20, first atom 1026 (107704 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1023 (127314 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 995 (156227 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 23, first atom 1024 (202346 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 34 (130010 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1022 (172612 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1023 (183750 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 995 (130470 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1022 (164271 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1023 (114478 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1022 (192577 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1354 (109703 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1024 (114180 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1020 (469885 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1018 (134411 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 569 (152697 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1024 (102024 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1023 (105790 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1026 (108694 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 1422 (497167 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1026 (270335 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 557 (111932 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1024 (116739 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1417 (820800 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1349 (155188 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1146 (326924 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1145 (142617 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 47, first atom 159 (147523 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 48, first atom 159 (138662 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 49, first atom 1145 (165408 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1323 (399210 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 51, first atom 1014 (353995 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 52, first atom 1014 (309420 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 53, first atom 774 (347705 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 54, first atom 1015 (110737 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 55, first atom 997 (253000 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 56, first atom 997 (117941 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 57, first atom 464 (129914 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 58, first atom 464 (104418 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 59, first atom 1015 (356577 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 60, first atom 1017 (231456 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 61, first atom 1017 (221430 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 62, first atom 1144 (302418 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 63, first atom 1019 (2101110 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 64, first atom 1019 (178203 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 65, first atom 1021 (618648 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 66, first atom 523 (345271 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 67, first atom 1019 (111613 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 68, first atom 1421 (128946 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 69, first atom 1434 (110020 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 70, first atom 1019 (171928 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 1435 (371835 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1497 (118834 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 73, first atom 1136 (200164 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 74, first atom 999 (259634 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 75, first atom 999 (149666 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 76, first atom 1135 (4146945 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 77, first atom 999 (110100 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 78, first atom 1022 (167349 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 79, first atom 1147 (1054750 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 80, first atom 1022 (105718 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 81, first atom 1148 (463826 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 82, first atom 1312 (137778 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 83, first atom 885 (354961 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 84, first atom 1150 (125762 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 85, first atom 1435 (117665 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 86, first atom 1135 (153166 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 87, first atom 1556 (116253 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 88, first atom 1231 (146375 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 89, first atom 1231 (1180202 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 90, first atom 1232 (210678 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 91, first atom 362 (114023 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 92, first atom 996 (128607 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 93, first atom 329 (173199 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 94, first atom 1231 (224074 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 95, first atom 1289 (508055 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 96, first atom 385 (273697 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 97, first atom 1232 (140000 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 98, first atom 983 (219185 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 99, first atom 281 (129301 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 100, first atom 1122 (129565 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 101, first atom 1250 (159448 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 102, first atom 1294 (377123 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 103, first atom 1250 (221853 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 104, first atom 1540 (178138 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 105, first atom 1123 (742804 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 106, first atom 1123 (121513 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 107, first atom 326 (269580 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 108, first atom 1123 (125841 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 109, first atom 1122 (225054 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 110, first atom 160 (294605 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 111, first atom 1422 (128293 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 112, first atom 1026 (209309 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 113, first atom 1122 (149472 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 114, first atom 124 (157727 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 115, first atom 999 (156762 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 116, first atom 127 (162277 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 117, first atom 1241 (170435 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 118, first atom 1137 (100667 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 119, first atom 1134 (102736 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 120, first atom 1082 (109238 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 121, first atom 1082 (202315 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 122, first atom 1241 (117593 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 123, first atom 1145 (185766 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 124, first atom 340 (348633 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 125, first atom 467 (259891 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 126, first atom 1083 (240942 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 127, first atom 1083 (372013 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 128, first atom 1055 (1750781 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 129, first atom 895 (147939 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 130, first atom 478 (213034 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 131, first atom 639 (129589 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 132, first atom 31 (124329 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 133, first atom 659 (116810 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 134, first atom 832 (151988 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 135, first atom 1092 (140854 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 136, first atom 1016 (109453 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 137, first atom 1015 (108479 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 138, first atom 350 (260684 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 139, first atom 1015 (127013 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 140, first atom 1015 (204704 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 141, first atom 1143 (103883 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 142, first atom 525 (262220 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 143, first atom 1015 (312883 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 144, first atom 291 (177365 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 145, first atom 1166 (105617 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 146, first atom 1033 (124745 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 147, first atom 1117 (187498 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 148, first atom 159 (153294 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 149, first atom 159 (141968 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 150, first atom 1015 (123325 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 151, first atom 1138 (459855 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 152, first atom 1016 (114997 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 153, first atom 317 (106757 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 154, first atom 1025 (183409 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 155, first atom 1025 (146453 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 156, first atom 511 (139778 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 157, first atom 996 (1462311 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 158, first atom 9 (176544 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 159, first atom 664 (346378 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 160, first atom 995 (130108 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 161, first atom 996 (448163 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 162, first atom 605 (122097 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 163, first atom 1002 (166719 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 164, first atom 1001 (168637 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 165, first atom 1001 (331672 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 166, first atom 549 (102034 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 167, first atom 564 (108666 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 168, first atom 610 (126684 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 169, first atom 952 (348162 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 170, first atom 31 (226323 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 171, first atom 315 (181027 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 172, first atom 1 (142362 -> 100000)
+Warn: 97 atom(s) hit accel clamp on step 173, first atom 1 (127634 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 174, first atom 993 (172110 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 175, first atom 381 (136343 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 176, first atom 1019 (131145 -> 100000)
+Warn: 107 atom(s) hit accel clamp on step 177, first atom 34 (302177 -> 100000)
+Warn: 109 atom(s) hit accel clamp on step 178, first atom 64 (255593 -> 100000)
+Warn: 137 atom(s) hit accel clamp on step 179, first atom 315 (337784 -> 100000)
+Warn: 109 atom(s) hit accel clamp on step 180, first atom 525 (117920 -> 100000)
+Warn: 147 atom(s) hit accel clamp on step 181, first atom 315 (127738 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 182, first atom 317 (141477 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 183, first atom 433 (252574 -> 100000)
+Warn: 169 atom(s) hit accel clamp on step 184, first atom 16 (354006 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 185, first atom 128 (152992 -> 100000)
+Warn: 181 atom(s) hit accel clamp on step 186, first atom 128 (263248 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 187, first atom 41 (139050 -> 100000)
+Warn: 243 atom(s) hit accel clamp on step 188, first atom 3 (194182 -> 100000)
+Warn: 271 atom(s) hit accel clamp on step 189, first atom 17 (124600 -> 100000)
+Warn: 299 atom(s) hit accel clamp on step 190, first atom 9 (166980 -> 100000)
+Warn: 355 atom(s) hit accel clamp on step 191, first atom 11 (129724 -> 100000)
+Warn: 359 atom(s) hit accel clamp on step 192, first atom 97 (174139 -> 100000)
+Warn: 416 atom(s) hit accel clamp on step 193, first atom 98 (340976 -> 100000)
+Warn: 459 atom(s) hit accel clamp on step 194, first atom 7 (139033 -> 100000)
+Warn: 465 atom(s) hit accel clamp on step 195, first atom 50 (293843 -> 100000)
+Warn: 538 atom(s) hit accel clamp on step 196, first atom 0 (103379 -> 100000)
+Warn: 583 atom(s) hit accel clamp on step 197, first atom 34 (553036 -> 100000)
+Warn: 603 atom(s) hit accel clamp on step 198, first atom 7 (355314 -> 100000)
+Warn: 642 atom(s) hit accel clamp on step 199, first atom 10 (107239 -> 100000)
+Warn: 715 atom(s) hit accel clamp on step 200, first atom 3 (133738 -> 100000)
+Warn: 747 atom(s) hit accel clamp on step 201, first atom 0 (205531 -> 100000)
+Warn: 793 atom(s) hit accel clamp on step 202, first atom 2 (338863 -> 100000)
+Warn: 855 atom(s) hit accel clamp on step 203, first atom 0 (286835 -> 100000)
+Warn: 917 atom(s) hit accel clamp on step 204, first atom 0 (427294 -> 100000)
+Warn: 983 atom(s) hit accel clamp on step 205, first atom 4 (415952 -> 100000)
+Warn: 1012 atom(s) hit accel clamp on step 206, first atom 0 (241820 -> 100000)
+Warn: 1066 atom(s) hit accel clamp on step 207, first atom 3 (241557 -> 100000)
+Warn: 1153 atom(s) hit accel clamp on step 208, first atom 0 (388372 -> 100000)
+Warn: 1221 atom(s) hit accel clamp on step 209, first atom 0 (169701 -> 100000)
+Warn: 1225 atom(s) hit accel clamp on step 210, first atom 0 (270358 -> 100000)
+Warn: 1261 atom(s) hit accel clamp on step 211, first atom 1 (451352 -> 100000)
+Warn: 1355 atom(s) hit accel clamp on step 212, first atom 0 (185871 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1683 (172591 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 1, first atom 4 (341210 -> 100000)
+Warn: 89 atom(s) hit accel clamp on step 2, first atom 553 (361985 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 3, first atom 464 (158900 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 475 (138756 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 553 (349645 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 6, first atom 457 (118049 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 555 (126717 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 8, first atom 475 (125169 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 989 (447438 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 543 (163533 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1173 (317949 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 378 (110402 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 988 (1260169 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 988 (116379 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1308 (111034 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 989 (142774 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1290 (228449 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 989 (346310 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 1016 (193059 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1018 (180509 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1018 (107852 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1017 (103452 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1174 (112578 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1342 (559496 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 986 (122616 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 986 (155188 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1413 (212179 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1348 (114903 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1415 (106992 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1346 (189386 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1016 (104454 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1516 (109975 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1016 (122843 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1428 (288914 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1428 (141817 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1428 (111143 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1428 (104495 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1283 (102564 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1481 (102449 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1488 (112062 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 993 (122191 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 993 (105514 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1290 (141991 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1334 (125630 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1516 (129606 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1428 (126800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1415 (108744 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1342 (134293 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1493 (225506 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 0, first atom 491 (129133 -> 100000)
+Warn: 222 atom(s) hit accel clamp on step 1, first atom 4 (345695 -> 100000)
+Warn: 114 atom(s) hit accel clamp on step 2, first atom 191 (289420 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 3, first atom 180 (121135 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 4, first atom 180 (164982 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 5, first atom 167 (195744 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 6, first atom 168 (158838 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 7, first atom 191 (396001 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 8, first atom 167 (108066 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 9, first atom 169 (351369 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 10, first atom 169 (246431 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 11, first atom 210 (349524 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 12, first atom 179 (226012 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 13, first atom 141 (211622 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 14, first atom 493 (201685 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 15, first atom 493 (332595 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 16, first atom 493 (234450 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 17, first atom 197 (487409 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 18, first atom 197 (203797 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 19, first atom 173 (152253 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 20, first atom 492 (106256 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 21, first atom 173 (388784 -> 100000)
+Warn: 91 atom(s) hit accel clamp on step 22, first atom 165 (104521 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 23, first atom 162 (240133 -> 100000)
+Warn: 94 atom(s) hit accel clamp on step 24, first atom 163 (127225 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 25, first atom 117 (127616 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 26, first atom 483 (137810 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 27, first atom 175 (172696 -> 100000)
+Warn: 89 atom(s) hit accel clamp on step 28, first atom 175 (168177 -> 100000)
+Warn: 89 atom(s) hit accel clamp on step 29, first atom 152 (229363 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 30, first atom 197 (223881 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 31, first atom 183 (349937 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 32, first atom 209 (212176 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 33, first atom 175 (125720 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 34, first atom 160 (117669 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 35, first atom 164 (122218 -> 100000)
+Warn: 97 atom(s) hit accel clamp on step 36, first atom 195 (190756 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 37, first atom 156 (356088 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 38, first atom 176 (259079 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 39, first atom 491 (248833 -> 100000)
+Warn: 102 atom(s) hit accel clamp on step 40, first atom 174 (338192 -> 100000)
+Warn: 100 atom(s) hit accel clamp on step 41, first atom 194 (137039 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 42, first atom 170 (103250 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 43, first atom 161 (114248 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 44, first atom 141 (110718 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 45, first atom 201 (136879 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 46, first atom 169 (100664 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 47, first atom 96 (261620 -> 100000)
+Warn: 106 atom(s) hit accel clamp on step 48, first atom 136 (136099 -> 100000)
+Warn: 95 atom(s) hit accel clamp on step 49, first atom 136 (123783 -> 100000)
+Warn: 99 atom(s) hit accel clamp on step 50, first atom 105 (131919 -> 100000)
+Warn: 103 atom(s) hit accel clamp on step 51, first atom 173 (177602 -> 100000)
+Warn: 119 atom(s) hit accel clamp on step 52, first atom 136 (113830 -> 100000)
+Warn: 120 atom(s) hit accel clamp on step 53, first atom 161 (126321 -> 100000)
+Warn: 113 atom(s) hit accel clamp on step 54, first atom 52 (228215 -> 100000)
+Warn: 116 atom(s) hit accel clamp on step 55, first atom 493 (180020 -> 100000)
+Warn: 105 atom(s) hit accel clamp on step 56, first atom 493 (153454 -> 100000)
+Warn: 108 atom(s) hit accel clamp on step 57, first atom 167 (322115 -> 100000)
+Warn: 131 atom(s) hit accel clamp on step 58, first atom 141 (110653 -> 100000)
+Warn: 124 atom(s) hit accel clamp on step 59, first atom 125 (256587 -> 100000)
+Warn: 119 atom(s) hit accel clamp on step 60, first atom 103 (121335 -> 100000)
+Warn: 126 atom(s) hit accel clamp on step 61, first atom 137 (337733 -> 100000)
+Warn: 135 atom(s) hit accel clamp on step 62, first atom 172 (182394 -> 100000)
+Warn: 127 atom(s) hit accel clamp on step 63, first atom 113 (255313 -> 100000)
+Warn: 137 atom(s) hit accel clamp on step 64, first atom 164 (250316 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 65, first atom 86 (141266 -> 100000)
+Warn: 181 atom(s) hit accel clamp on step 66, first atom 141 (337433 -> 100000)
+Warn: 175 atom(s) hit accel clamp on step 67, first atom 127 (127295 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 68, first atom 130 (158931 -> 100000)
+Warn: 195 atom(s) hit accel clamp on step 69, first atom 99 (105054 -> 100000)
+Warn: 216 atom(s) hit accel clamp on step 70, first atom 133 (293000 -> 100000)
+Warn: 227 atom(s) hit accel clamp on step 71, first atom 130 (106359 -> 100000)
+Warn: 242 atom(s) hit accel clamp on step 72, first atom 9 (151180 -> 100000)
+Warn: 257 atom(s) hit accel clamp on step 73, first atom 111 (204948 -> 100000)
+Warn: 297 atom(s) hit accel clamp on step 74, first atom 103 (242128 -> 100000)
+Warn: 302 atom(s) hit accel clamp on step 75, first atom 37 (148743 -> 100000)
+Warn: 329 atom(s) hit accel clamp on step 76, first atom 3 (137384 -> 100000)
+Warn: 354 atom(s) hit accel clamp on step 77, first atom 4 (207740 -> 100000)
+Warn: 415 atom(s) hit accel clamp on step 78, first atom 34 (131945 -> 100000)
+Warn: 418 atom(s) hit accel clamp on step 79, first atom 11 (131837 -> 100000)
+Warn: 478 atom(s) hit accel clamp on step 80, first atom 17 (180811 -> 100000)
+Warn: 519 atom(s) hit accel clamp on step 81, first atom 21 (105745 -> 100000)
+Warn: 607 atom(s) hit accel clamp on step 82, first atom 1 (585624 -> 100000)
+Warn: 596 atom(s) hit accel clamp on step 83, first atom 1 (352840 -> 100000)
+Warn: 633 atom(s) hit accel clamp on step 84, first atom 2 (123353 -> 100000)
+Warn: 695 atom(s) hit accel clamp on step 85, first atom 1 (141087 -> 100000)
+Warn: 758 atom(s) hit accel clamp on step 86, first atom 2 (150665 -> 100000)
+Warn: 780 atom(s) hit accel clamp on step 87, first atom 8 (375474 -> 100000)
+Warn: 849 atom(s) hit accel clamp on step 88, first atom 0 (234391 -> 100000)
+Warn: 853 atom(s) hit accel clamp on step 89, first atom 0 (174945 -> 100000)
+Warn: 885 atom(s) hit accel clamp on step 90, first atom 3 (113256 -> 100000)
+Warn: 945 atom(s) hit accel clamp on step 91, first atom 12 (241424 -> 100000)
+Warn: 988 atom(s) hit accel clamp on step 92, first atom 6 (291169 -> 100000)
+Warn: 1016 atom(s) hit accel clamp on step 93, first atom 2 (216530 -> 100000)
+Warn: 1064 atom(s) hit accel clamp on step 94, first atom 2 (157925 -> 100000)
+Warn: 1130 atom(s) hit accel clamp on step 95, first atom 0 (327073 -> 100000)
+Warn: 1172 atom(s) hit accel clamp on step 96, first atom 4 (701696 -> 100000)
+Warn: 1184 atom(s) hit accel clamp on step 97, first atom 4 (381157 -> 100000)
+Warn: 1251 atom(s) hit accel clamp on step 98, first atom 1 (613318 -> 100000)
+Warn: 1264 atom(s) hit accel clamp on step 99, first atom 1 (355097 -> 100000)
+Warn: 1299 atom(s) hit accel clamp on step 100, first atom 1 (401793 -> 100000)
+Warn: 1329 atom(s) hit accel clamp on step 101, first atom 0 (123280 -> 100000)
+Warn: 1333 atom(s) hit accel clamp on step 102, first atom 0 (151858 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.13 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 329 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36753 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1033 (177770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1033 (108108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1407 (103813 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1762 (171062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1775 (102298 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.11 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5638 / 5703 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36830 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.10 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5638 / 5702 solvent mols in 325 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36981 ms
+Warn: 24 atom(s) hit accel clamp on step 0, first atom 1057 (106191 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1243 (100184 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1359 (219905 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1359 (110291 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1799 (113613 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1799 (107244 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.12 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 324 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36937 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.12 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41449 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1662 (221033 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 7, first atom 4 (330162 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 8, first atom 554 (364395 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 465 (101525 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 554 (112019 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 554 (344256 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 1017 (156112 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 556 (132898 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 1237 (309312 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 1021 (106167 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1295 (170942 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 906 (115561 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 1018 (206951 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1170 (185113 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1334 (669056 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1295 (514288 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1168 (112135 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 991 (157382 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1175 (150642 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1017 (117009 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1296 (134149 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1290 (249522 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1290 (160666 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1296 (134827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1505 (207490 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1019 (117992 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 558 (137637 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1345 (222618 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1345 (217933 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1345 (213754 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1436 (103339 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1017 (117034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1584 (103440 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1346 (101438 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1330 (113302 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1017 (120682 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1620 (141107 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1497 (144324 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 994 (116389 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1414 (104757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1437 (178197 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1807 (104264 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1497 (497404 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1662 (234706 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1662 (105916 -> 100000)
+Warn: 182 atom(s) hit accel clamp on step 7, first atom 4 (289185 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 8, first atom 554 (362139 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 9, first atom 465 (104626 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 10, first atom 476 (103005 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 554 (344445 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1017 (127117 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 556 (134540 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 1018 (122647 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1018 (359445 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 1018 (122137 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1018 (124821 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1289 (100905 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1170 (171607 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1018 (154465 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1295 (324385 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 992 (112701 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 485 (351797 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 24, first atom 1295 (533599 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1017 (106560 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 482 (132485 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1019 (190004 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 762 (260819 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 989 (231510 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1344 (128685 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1175 (102832 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1411 (139944 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1686 (1045125 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 775 (347369 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1495 (122504 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1495 (162836 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1497 (921122 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1297 (144691 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1429 (209887 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1330 (133062 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1261 (124608 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1443 (173995 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1275 (669717 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1275 (1782834 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 770 (181788 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 46, first atom 1269 (237394 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 47, first atom 326 (263323 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 48, first atom 1269 (711639 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 49, first atom 990 (197345 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1269 (411973 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 51, first atom 1269 (146998 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 52, first atom 320 (103384 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 53, first atom 958 (150142 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 54, first atom 1276 (195921 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 55, first atom 1275 (117407 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 56, first atom 1269 (364317 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 57, first atom 1269 (105001 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 58, first atom 1269 (146049 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1269 (234498 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1282 (107416 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 61, first atom 1214 (207322 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 63, first atom 1275 (121189 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 64, first atom 1430 (115041 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 65, first atom 1276 (157483 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 66, first atom 1515 (103738 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 67, first atom 1276 (227438 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 68, first atom 1007 (218299 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 69, first atom 1007 (136506 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 995 (137565 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 71, first atom 1007 (266407 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 72, first atom 992 (131603 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 73, first atom 360 (343510 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 74, first atom 358 (175132 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 75, first atom 995 (125581 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 76, first atom 1007 (157442 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 77, first atom 1331 (286984 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 78, first atom 1007 (149125 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1007 (185866 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1292 (125620 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 81, first atom 1007 (103729 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 82, first atom 1321 (132676 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 83, first atom 1000 (121477 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 84, first atom 1026 (223653 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 85, first atom 1026 (231606 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 86, first atom 1026 (101701 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 87, first atom 1000 (108262 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 88, first atom 1323 (137703 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 89, first atom 562 (351228 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 90, first atom 1322 (106676 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 91, first atom 1284 (126139 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 92, first atom 1272 (104330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1275 (123993 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1322 (117325 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 95, first atom 1260 (105137 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 1322 (160707 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 97, first atom 1322 (113937 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 98, first atom 1328 (120419 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 99, first atom 1325 (127350 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 100, first atom 681 (150288 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 101, first atom 1328 (127982 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 102, first atom 1322 (2108792 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 103, first atom 1321 (241871 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 104, first atom 1328 (541826 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 105, first atom 1308 (106992 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 106, first atom 1321 (366923 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 1321 (182304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 108, first atom 1321 (175811 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 109, first atom 1326 (279945 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 110, first atom 1326 (310384 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 111, first atom 1276 (119611 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 112, first atom 1329 (101117 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1329 (193270 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 115, first atom 1329 (191397 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 116, first atom 1329 (102150 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 117, first atom 1328 (123116 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 118, first atom 1328 (113897 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 119, first atom 1323 (2119019 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 120, first atom 1323 (499358 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 121, first atom 1328 (595919 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 122, first atom 1323 (385588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 123, first atom 1584 (110662 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 125, first atom 1584 (163771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 128, first atom 1425 (485202 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 129, first atom 1247 (169458 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 130, first atom 471 (148516 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 131, first atom 471 (138459 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 132, first atom 1247 (167743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 133, first atom 1247 (192301 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 134, first atom 1413 (706056 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 135, first atom 1424 (141372 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 136, first atom 1308 (133960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 137, first atom 470 (104917 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 138, first atom 1413 (101452 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 139, first atom 1344 (104631 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 140, first atom 1413 (131357 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 141, first atom 1423 (121406 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 142, first atom 1423 (260463 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 143, first atom 1413 (116749 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 144, first atom 1422 (385520 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 145, first atom 1229 (130555 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 146, first atom 771 (176958 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 147, first atom 763 (197800 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 148, first atom 766 (129350 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 149, first atom 1415 (101572 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 150, first atom 1423 (304647 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 151, first atom 1677 (300710 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 152, first atom 1424 (154812 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 153, first atom 554 (347331 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 154, first atom 616 (227423 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 155, first atom 1677 (160292 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 156, first atom 1422 (120064 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 157, first atom 570 (287789 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 158, first atom 1453 (252644 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 159, first atom 1453 (346007 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 160, first atom 1490 (251960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 161, first atom 1575 (552059 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 162, first atom 1415 (151469 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 163, first atom 1139 (868499 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 164, first atom 1137 (205245 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 165, first atom 159 (128598 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 166, first atom 1137 (540018 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 167, first atom 1137 (315514 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 168, first atom 1137 (1009593 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 169, first atom 1453 (164166 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 170, first atom 1422 (123979 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 171, first atom 1127 (153116 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 172, first atom 1328 (166193 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 173, first atom 1127 (160178 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 174, first atom 15 (130558 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 175, first atom 287 (349250 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 176, first atom 1421 (620142 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 177, first atom 284 (195392 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 178, first atom 1139 (156580 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 179, first atom 282 (108346 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 180, first atom 1361 (111666 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 181, first atom 693 (130686 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 182, first atom 1127 (112271 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 183, first atom 573 (129003 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 184, first atom 568 (346128 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 185, first atom 586 (117259 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 186, first atom 1125 (118349 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 187, first atom 1242 (102004 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 188, first atom 1456 (125152 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 189, first atom 476 (263742 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 190, first atom 1247 (117283 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 191, first atom 994 (550270 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 192, first atom 4 (222459 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 193, first atom 994 (190261 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 194, first atom 572 (183261 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 195, first atom 574 (131195 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 196, first atom 993 (231949 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 197, first atom 993 (4139646 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 198, first atom 990 (113306 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 199, first atom 1127 (100024 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 200, first atom 994 (105267 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 201, first atom 1127 (105766 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 202, first atom 603 (257975 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 203, first atom 992 (109257 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 204, first atom 865 (108106 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 205, first atom 765 (268217 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 206, first atom 857 (149754 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 207, first atom 864 (339666 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 208, first atom 70 (349667 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 209, first atom 318 (156046 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 210, first atom 1051 (103256 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 211, first atom 990 (148766 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 212, first atom 1079 (185192 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 213, first atom 279 (159933 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 214, first atom 1048 (151520 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 215, first atom 991 (127340 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 216, first atom 952 (210941 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 217, first atom 973 (343422 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 218, first atom 27 (300897 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 219, first atom 1000 (102482 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 220, first atom 658 (115415 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 221, first atom 91 (270708 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 222, first atom 999 (145648 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 223, first atom 267 (258025 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 224, first atom 229 (131978 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 225, first atom 36 (226332 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 226, first atom 122 (152289 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 227, first atom 20 (146998 -> 100000)
+Warn: 106 atom(s) hit accel clamp on step 228, first atom 39 (301518 -> 100000)
+Warn: 97 atom(s) hit accel clamp on step 229, first atom 90 (162241 -> 100000)
+Warn: 99 atom(s) hit accel clamp on step 230, first atom 0 (143983 -> 100000)
+Warn: 119 atom(s) hit accel clamp on step 231, first atom 9 (262086 -> 100000)
+Warn: 124 atom(s) hit accel clamp on step 232, first atom 2 (273513 -> 100000)
+Warn: 140 atom(s) hit accel clamp on step 233, first atom 0 (151962 -> 100000)
+Warn: 161 atom(s) hit accel clamp on step 234, first atom 51 (258768 -> 100000)
+Warn: 162 atom(s) hit accel clamp on step 235, first atom 315 (101899 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 236, first atom 2 (337216 -> 100000)
+Warn: 211 atom(s) hit accel clamp on step 237, first atom 26 (147524 -> 100000)
+Warn: 221 atom(s) hit accel clamp on step 238, first atom 40 (185154 -> 100000)
+Warn: 235 atom(s) hit accel clamp on step 239, first atom 30 (123984 -> 100000)
+Warn: 254 atom(s) hit accel clamp on step 240, first atom 28 (117621 -> 100000)
+Warn: 275 atom(s) hit accel clamp on step 241, first atom 6 (126652 -> 100000)
+Warn: 312 atom(s) hit accel clamp on step 242, first atom 8 (349008 -> 100000)
+Warn: 341 atom(s) hit accel clamp on step 243, first atom 6 (263854 -> 100000)
+Warn: 355 atom(s) hit accel clamp on step 244, first atom 47 (234887 -> 100000)
+Warn: 377 atom(s) hit accel clamp on step 245, first atom 43 (117217 -> 100000)
+Warn: 417 atom(s) hit accel clamp on step 246, first atom 11 (117901 -> 100000)
+Warn: 442 atom(s) hit accel clamp on step 247, first atom 11 (155808 -> 100000)
+Warn: 496 atom(s) hit accel clamp on step 248, first atom 11 (128806 -> 100000)
+Warn: 553 atom(s) hit accel clamp on step 249, first atom 8 (114465 -> 100000)
+Warn: 565 atom(s) hit accel clamp on step 250, first atom 4 (371683 -> 100000)
+Warn: 603 atom(s) hit accel clamp on step 251, first atom 4 (357807 -> 100000)
+Warn: 660 atom(s) hit accel clamp on step 252, first atom 9 (113703 -> 100000)
+Warn: 749 atom(s) hit accel clamp on step 253, first atom 3 (103340 -> 100000)
+Warn: 770 atom(s) hit accel clamp on step 254, first atom 2 (232328 -> 100000)
+Warn: 802 atom(s) hit accel clamp on step 255, first atom 9 (279015 -> 100000)
+Warn: 888 atom(s) hit accel clamp on step 256, first atom 12 (103267 -> 100000)
+Warn: 923 atom(s) hit accel clamp on step 257, first atom 5 (154669 -> 100000)
+Warn: 992 atom(s) hit accel clamp on step 258, first atom 1 (367377 -> 100000)
+Warn: 1018 atom(s) hit accel clamp on step 259, first atom 3 (330354 -> 100000)
+Warn: 1051 atom(s) hit accel clamp on step 260, first atom 4 (161871 -> 100000)
+Warn: 1121 atom(s) hit accel clamp on step 261, first atom 0 (174008 -> 100000)
+Warn: 1131 atom(s) hit accel clamp on step 262, first atom 10 (336233 -> 100000)
+Warn: 1104 atom(s) hit accel clamp on step 263, first atom 4 (474480 -> 100000)
+Warn: 1152 atom(s) hit accel clamp on step 264, first atom 4 (381319 -> 100000)
+Warn: 1204 atom(s) hit accel clamp on step 265, first atom 4 (348132 -> 100000)
+Warn: 1240 atom(s) hit accel clamp on step 266, first atom 3 (254480 -> 100000)
+Warn: 1261 atom(s) hit accel clamp on step 267, first atom 2 (356296 -> 100000)
+Warn: 1272 atom(s) hit accel clamp on step 268, first atom 3 (494785 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.15 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5642 / 5704 solvent mols in 354 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41852 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1019 (123087 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1411 (120234 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1345 (163100 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1758 (106963 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 13, first atom 1381 (100545 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.13 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41891 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.12 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41484 ms
+Warn: 24 atom(s) hit accel clamp on step 0, first atom 1061 (193053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1061 (116463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1358 (115467 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1358 (111841 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1784 (129131 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1358 (116109 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1784 (110057 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1784 (143540 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1797 (119369 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.13 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41811 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.13 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41555 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1244 (849556 -> 100000)
+Warn: 171 atom(s) hit accel clamp on step 1, first atom 340 (128265 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 2, first atom 558 (361891 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 3, first atom 469 (159524 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 480 (156666 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 1024 (219598 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 6, first atom 1023 (494514 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 7, first atom 560 (104501 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 8, first atom 585 (126702 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1345 (293954 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 1023 (209495 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 1023 (114668 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1023 (110211 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1023 (109045 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1341 (1405147 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1302 (118409 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1174 (101332 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1180 (328480 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 563 (137788 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1344 (411265 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1429 (109469 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1024 (131253 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1438 (156296 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1350 (216850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1438 (170317 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1438 (338094 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1438 (692230 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1438 (130184 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1352 (140527 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1355 (118375 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1493 (249528 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1017 (120014 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1438 (115651 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1489 (173601 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1498 (256877 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1495 (107596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1416 (121325 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1438 (109862 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1303 (104148 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1498 (298217 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1499 (135986 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1499 (208276 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1421 (126006 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1421 (183986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1499 (440502 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1479 (172303 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1418 (127928 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1355 (103447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1499 (104109 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1493 (103959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 1501 (115696 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1638 (286404 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1638 (115791 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 9, first atom 4 (316214 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 10, first atom 554 (365696 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 465 (172700 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 567 (126229 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 13, first atom 554 (119772 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 14, first atom 378 (163550 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 15, first atom 1014 (181438 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 1239 (333588 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 1021 (104821 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 18, first atom 557 (182187 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1169 (150531 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 1139 (136799 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1296 (123126 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1257 (125325 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 559 (134005 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 991 (105204 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1309 (349844 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1174 (138213 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 27, first atom 570 (156945 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1296 (155008 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1257 (105556 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1309 (108204 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1345 (1083468 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1309 (188193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1411 (328370 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1352 (217910 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1309 (110625 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1491 (104602 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1309 (157067 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1488 (151782 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1410 (141131 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1391 (107819 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1339 (133419 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1425 (121838 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1416 (237254 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1438 (100919 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1489 (110550 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1501 (116373 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1346 (222353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1416 (285350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1416 (111347 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1495 (135980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1497 (149121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1493 (222773 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1822 (211042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1412 (159174 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1412 (114659 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1412 (111983 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1497 (129435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1505 (124370 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1505 (110314 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1505 (118800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1505 (152763 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1505 (163401 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1489 (101173 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1215 (351241 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1215 (140400 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 4, first atom 4 (318981 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 5, first atom 556 (360580 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 6, first atom 467 (133054 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 7, first atom 478 (149124 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 556 (105412 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 9, first atom 556 (121916 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 10, first atom 558 (134788 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 991 (107264 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 1025 (108510 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 546 (112203 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1022 (125874 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1091 (102851 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1023 (155037 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1345 (138774 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1173 (172257 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1297 (159427 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 992 (101948 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1091 (101160 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1021 (130768 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1023 (275470 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1498 (117602 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 993 (114243 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 995 (130232 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1344 (189234 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1025 (147582 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1023 (115990 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1336 (123900 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1491 (133161 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1469 (253826 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1025 (108327 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1409 (156207 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1336 (110720 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1021 (154324 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1481 (123146 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1408 (104587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1403 (108226 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1337 (114941 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1549 (124534 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1337 (164178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1481 (119188 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1485 (119669 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1485 (377328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1485 (130356 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1421 (116529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1485 (105516 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1421 (146965 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1409 (119925 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 0, first atom 191 (299618 -> 100000)
+Warn: 227 atom(s) hit accel clamp on step 1, first atom 4 (348378 -> 100000)
+Warn: 115 atom(s) hit accel clamp on step 2, first atom 554 (361434 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 3, first atom 185 (348133 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 4, first atom 186 (263179 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 5, first atom 160 (300985 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 6, first atom 210 (352920 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 7, first atom 186 (297622 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 8, first atom 204 (255862 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 9, first atom 154 (151758 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 10, first atom 158 (246648 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 11, first atom 203 (286538 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 12, first atom 191 (116242 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 13, first atom 192 (352311 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 14, first atom 193 (132988 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 15, first atom 193 (399878 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 16, first atom 193 (143545 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 17, first atom 494 (116818 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 18, first atom 158 (114884 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 19, first atom 217 (162047 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 20, first atom 479 (161077 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 21, first atom 161 (301429 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 22, first atom 176 (227830 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 23, first atom 173 (102974 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 24, first atom 203 (122808 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 25, first atom 210 (125151 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 26, first atom 151 (169044 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 27, first atom 209 (170041 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 28, first atom 220 (128740 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 29, first atom 162 (137854 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 30, first atom 167 (131081 -> 100000)
+Warn: 91 atom(s) hit accel clamp on step 31, first atom 741 (235640 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 32, first atom 687 (204609 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 33, first atom 113 (171665 -> 100000)
+Warn: 97 atom(s) hit accel clamp on step 34, first atom 160 (292288 -> 100000)
+Warn: 94 atom(s) hit accel clamp on step 35, first atom 152 (104056 -> 100000)
+Warn: 89 atom(s) hit accel clamp on step 36, first atom 479 (195506 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 37, first atom 113 (197953 -> 100000)
+Warn: 104 atom(s) hit accel clamp on step 38, first atom 732 (236904 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 39, first atom 719 (126540 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 40, first atom 746 (166365 -> 100000)
+Warn: 113 atom(s) hit accel clamp on step 41, first atom 205 (108455 -> 100000)
+Warn: 102 atom(s) hit accel clamp on step 42, first atom 336 (234627 -> 100000)
+Warn: 108 atom(s) hit accel clamp on step 43, first atom 41 (130675 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 44, first atom 749 (111281 -> 100000)
+Warn: 106 atom(s) hit accel clamp on step 45, first atom 194 (107463 -> 100000)
+Warn: 114 atom(s) hit accel clamp on step 46, first atom 485 (344642 -> 100000)
+Warn: 108 atom(s) hit accel clamp on step 47, first atom 3 (261574 -> 100000)
+Warn: 143 atom(s) hit accel clamp on step 48, first atom 129 (101075 -> 100000)
+Warn: 120 atom(s) hit accel clamp on step 49, first atom 620 (353102 -> 100000)
+Warn: 133 atom(s) hit accel clamp on step 50, first atom 129 (254473 -> 100000)
+Warn: 140 atom(s) hit accel clamp on step 51, first atom 140 (340346 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 52, first atom 340 (108064 -> 100000)
+Warn: 145 atom(s) hit accel clamp on step 53, first atom 41 (180439 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 54, first atom 15 (118222 -> 100000)
+Warn: 184 atom(s) hit accel clamp on step 55, first atom 42 (164581 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 56, first atom 42 (161341 -> 100000)
+Warn: 224 atom(s) hit accel clamp on step 57, first atom 0 (120459 -> 100000)
+Warn: 236 atom(s) hit accel clamp on step 58, first atom 42 (164191 -> 100000)
+Warn: 230 atom(s) hit accel clamp on step 59, first atom 23 (126503 -> 100000)
+Warn: 241 atom(s) hit accel clamp on step 60, first atom 35 (109149 -> 100000)
+Warn: 281 atom(s) hit accel clamp on step 61, first atom 23 (260538 -> 100000)
+Warn: 326 atom(s) hit accel clamp on step 62, first atom 15 (130556 -> 100000)
+Warn: 334 atom(s) hit accel clamp on step 63, first atom 23 (104428 -> 100000)
+Warn: 353 atom(s) hit accel clamp on step 64, first atom 39 (196712 -> 100000)
+Warn: 366 atom(s) hit accel clamp on step 65, first atom 38 (127637 -> 100000)
+Warn: 382 atom(s) hit accel clamp on step 66, first atom 4 (300144 -> 100000)
+Warn: 408 atom(s) hit accel clamp on step 67, first atom 33 (210606 -> 100000)
+Warn: 496 atom(s) hit accel clamp on step 68, first atom 30 (138038 -> 100000)
+Warn: 504 atom(s) hit accel clamp on step 69, first atom 8 (167390 -> 100000)
+Warn: 518 atom(s) hit accel clamp on step 70, first atom 8 (107445 -> 100000)
+Warn: 571 atom(s) hit accel clamp on step 71, first atom 2 (157186 -> 100000)
+Warn: 626 atom(s) hit accel clamp on step 72, first atom 2 (196834 -> 100000)
+Warn: 637 atom(s) hit accel clamp on step 73, first atom 4 (221929 -> 100000)
+Warn: 672 atom(s) hit accel clamp on step 74, first atom 1 (131052 -> 100000)
+Warn: 732 atom(s) hit accel clamp on step 75, first atom 3 (453987 -> 100000)
+Warn: 752 atom(s) hit accel clamp on step 76, first atom 0 (283446 -> 100000)
+Warn: 778 atom(s) hit accel clamp on step 77, first atom 3 (151397 -> 100000)
+Warn: 827 atom(s) hit accel clamp on step 78, first atom 3 (245816 -> 100000)
+Warn: 910 atom(s) hit accel clamp on step 79, first atom 0 (219432 -> 100000)
+Warn: 916 atom(s) hit accel clamp on step 80, first atom 4 (115754 -> 100000)
+Warn: 947 atom(s) hit accel clamp on step 81, first atom 0 (301592 -> 100000)
+Warn: 986 atom(s) hit accel clamp on step 82, first atom 0 (302281 -> 100000)
+Warn: 1064 atom(s) hit accel clamp on step 83, first atom 2 (430483 -> 100000)
+Warn: 1115 atom(s) hit accel clamp on step 84, first atom 0 (307059 -> 100000)
+Warn: 1167 atom(s) hit accel clamp on step 85, first atom 4 (365752 -> 100000)
+Warn: 1231 atom(s) hit accel clamp on step 86, first atom 1 (258155 -> 100000)
+Warn: 1237 atom(s) hit accel clamp on step 87, first atom 1 (543013 -> 100000)
+Warn: 1251 atom(s) hit accel clamp on step 88, first atom 1 (611860 -> 100000)
+Warn: 1295 atom(s) hit accel clamp on step 89, first atom 0 (158249 -> 100000)
+Warn: 1316 atom(s) hit accel clamp on step 90, first atom 0 (392366 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1050 (104589 -> 100000)
+Warn: 185 atom(s) hit accel clamp on step 1, first atom 4 (346613 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 2, first atom 559 (361745 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 3, first atom 470 (154198 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 4, first atom 481 (142663 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 5, first atom 1246 (169875 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 6, first atom 467 (143325 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 7, first atom 561 (102459 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 481 (114128 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 1000 (906742 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 10, first atom 1000 (127912 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 1219 (119674 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 1097 (201969 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 999 (2083216 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 997 (166707 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1344 (207001 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1423 (206006 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1000 (194236 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1343 (167573 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1304 (132568 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1345 (106477 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1265 (100165 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1344 (394789 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1509 (147386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1538 (108991 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1457 (102452 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1446 (118784 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1496 (102348 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1500 (437603 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1446 (609182 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1446 (182972 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1447 (224855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1445 (106786 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1563 (136959 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1445 (106659 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1347 (112805 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1499 (113294 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1500 (173912 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 168 (255253 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1141 (117092 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 177 (345083 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1425 (101930 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1424 (257036 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 48, first atom 1160 (102709 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 49, first atom 1358 (101109 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1358 (199287 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 1351 (142296 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 52, first atom 1351 (125890 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1155 (101233 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1160 (1450532 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 55, first atom 1160 (137716 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1724 (113783 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1719 (217307 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1415 (120746 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1162 (156449 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1814 (115738 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1141 (133825 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1696 (108350 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1714 (145709 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1159 (173873 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1128 (148385 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 1128 (1128200 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1153 (126115 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1159 (106595 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1139 (127804 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1122 (186174 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 570 (131380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1509 (107585 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1503 (104824 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1491 (425996 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1491 (446685 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 1140 (166040 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 98, first atom 1792 (127436 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 99, first atom 1035 (193629 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 100, first atom 1792 (133548 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 1039 (115533 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 104, first atom 1039 (163744 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 105, first atom 875 (129350 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 106, first atom 1039 (656801 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 107, first atom 1039 (224379 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 109, first atom 1788 (196611 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 110, first atom 1234 (111201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 111, first atom 1234 (134896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 112, first atom 1788 (151654 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 113, first atom 1004 (166802 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1751 (275915 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 115, first atom 1751 (261715 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 116, first atom 1232 (136851 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 117, first atom 1232 (113886 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 119, first atom 1788 (270254 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 120, first atom 1251 (120384 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 121, first atom 1257 (200247 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 123, first atom 1235 (104106 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 124, first atom 1257 (117771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 125, first atom 1257 (133834 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 126, first atom 1257 (209817 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 129, first atom 1032 (136011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 131, first atom 1022 (264514 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 132, first atom 1032 (168942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 134, first atom 1032 (289362 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 135, first atom 1032 (252426 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 136, first atom 1032 (117629 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 138, first atom 1032 (142255 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 140, first atom 1781 (187805 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 141, first atom 866 (299471 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 142, first atom 1032 (276791 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 143, first atom 1776 (370889 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 144, first atom 1776 (126088 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 145, first atom 1776 (205114 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 146, first atom 1776 (224783 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 147, first atom 1776 (115472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 148, first atom 1032 (111873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 149, first atom 1776 (112545 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 150, first atom 1809 (275971 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 151, first atom 1769 (131321 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 152, first atom 1761 (189716 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 153, first atom 1761 (180322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 154, first atom 1324 (150816 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 155, first atom 1776 (234606 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 156, first atom 1805 (112789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 160, first atom 1776 (102127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 165, first atom 1808 (128875 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 169, first atom 1806 (104474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 172, first atom 1808 (113257 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 178, first atom 1801 (132398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 185, first atom 1331 (118734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 186, first atom 1331 (382400 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 187, first atom 1331 (153672 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 188, first atom 1315 (406384 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 190, first atom 1313 (285790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 191, first atom 1315 (205920 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 197, first atom 338 (113728 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 198, first atom 1315 (161875 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 200, first atom 1289 (146818 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 201, first atom 1303 (197148 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 202, first atom 1287 (514799 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 203, first atom 1287 (271355 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 204, first atom 316 (158332 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 205, first atom 317 (185502 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 206, first atom 257 (261190 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 207, first atom 332 (108310 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 208, first atom 1278 (139221 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 209, first atom 1230 (4142722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 210, first atom 1230 (4137486 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 211, first atom 1280 (115059 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 212, first atom 1287 (109515 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 213, first atom 1287 (119973 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 214, first atom 1286 (148674 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 215, first atom 1292 (119354 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 216, first atom 1286 (123397 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 217, first atom 1283 (119211 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 220, first atom 1293 (114100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 221, first atom 1301 (750004 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 222, first atom 1286 (122829 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 223, first atom 1286 (139178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 224, first atom 1291 (141933 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 225, first atom 1253 (117697 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 226, first atom 1303 (104335 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 228, first atom 1286 (123766 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 229, first atom 1286 (101996 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 230, first atom 1291 (101320 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 231, first atom 999 (125555 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 232, first atom 1279 (110552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 235, first atom 1286 (123599 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 236, first atom 1588 (115124 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 238, first atom 1301 (100698 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 239, first atom 1299 (187533 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 242, first atom 1286 (142139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 243, first atom 1288 (230355 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 244, first atom 1099 (924984 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 245, first atom 1099 (1305213 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 246, first atom 1302 (259210 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 247, first atom 887 (112123 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 248, first atom 1278 (112134 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 249, first atom 1472 (1648678 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 250, first atom 106 (262636 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 251, first atom 1099 (127593 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 252, first atom 1099 (135071 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 253, first atom 718 (130388 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 254, first atom 319 (102426 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 255, first atom 1099 (462267 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 256, first atom 676 (348608 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 257, first atom 1099 (184149 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 258, first atom 1097 (103395 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 259, first atom 516 (174335 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 260, first atom 998 (102481 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 261, first atom 679 (260826 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 262, first atom 283 (147085 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 263, first atom 282 (155613 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 264, first atom 108 (152481 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 265, first atom 518 (140594 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 266, first atom 997 (164841 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 267, first atom 1086 (143467 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 268, first atom 1086 (191916 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 269, first atom 304 (132153 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 270, first atom 615 (125057 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 271, first atom 1088 (1487518 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 272, first atom 615 (176399 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 273, first atom 364 (262686 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 274, first atom 365 (128891 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 275, first atom 615 (184159 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 276, first atom 579 (347691 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 277, first atom 321 (263634 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 278, first atom 966 (135374 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 279, first atom 619 (166329 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 280, first atom 609 (219161 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 281, first atom 523 (154621 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 282, first atom 649 (117107 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 283, first atom 523 (134684 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 284, first atom 118 (262823 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 285, first atom 679 (252479 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 286, first atom 601 (126733 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 287, first atom 998 (115379 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 288, first atom 678 (272637 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 289, first atom 99 (275957 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 290, first atom 887 (254201 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 291, first atom 625 (182398 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 292, first atom 50 (348122 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 293, first atom 581 (108045 -> 100000)
+Warn: 110 atom(s) hit accel clamp on step 294, first atom 364 (149701 -> 100000)
+Warn: 116 atom(s) hit accel clamp on step 295, first atom 52 (162272 -> 100000)
+Warn: 148 atom(s) hit accel clamp on step 296, first atom 22 (174755 -> 100000)
+Warn: 162 atom(s) hit accel clamp on step 297, first atom 315 (133630 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 298, first atom 4 (350113 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 299, first atom 52 (132294 -> 100000)
+Warn: 182 atom(s) hit accel clamp on step 300, first atom 47 (261364 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 301, first atom 10 (305454 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 302, first atom 206 (255449 -> 100000)
+Warn: 251 atom(s) hit accel clamp on step 303, first atom 20 (350828 -> 100000)
+Warn: 229 atom(s) hit accel clamp on step 304, first atom 10 (398033 -> 100000)
+Warn: 259 atom(s) hit accel clamp on step 305, first atom 4 (357086 -> 100000)
+Warn: 296 atom(s) hit accel clamp on step 306, first atom 16 (125606 -> 100000)
+Warn: 310 atom(s) hit accel clamp on step 307, first atom 188 (307737 -> 100000)
+Warn: 316 atom(s) hit accel clamp on step 308, first atom 2 (111612 -> 100000)
+Warn: 347 atom(s) hit accel clamp on step 309, first atom 4 (155977 -> 100000)
+Warn: 363 atom(s) hit accel clamp on step 310, first atom 1 (283457 -> 100000)
+Warn: 370 atom(s) hit accel clamp on step 311, first atom 31 (176040 -> 100000)
+Warn: 395 atom(s) hit accel clamp on step 312, first atom 63 (121070 -> 100000)
+Warn: 438 atom(s) hit accel clamp on step 313, first atom 37 (144511 -> 100000)
+Warn: 463 atom(s) hit accel clamp on step 314, first atom 10 (347328 -> 100000)
+Warn: 514 atom(s) hit accel clamp on step 315, first atom 34 (327176 -> 100000)
+Warn: 541 atom(s) hit accel clamp on step 316, first atom 1 (368200 -> 100000)
+Warn: 585 atom(s) hit accel clamp on step 317, first atom 9 (120661 -> 100000)
+Warn: 609 atom(s) hit accel clamp on step 318, first atom 4 (380780 -> 100000)
+Warn: 691 atom(s) hit accel clamp on step 319, first atom 46 (365038 -> 100000)
+Warn: 679 atom(s) hit accel clamp on step 320, first atom 25 (352077 -> 100000)
+Warn: 720 atom(s) hit accel clamp on step 321, first atom 8 (234236 -> 100000)
+Warn: 790 atom(s) hit accel clamp on step 322, first atom 0 (200502 -> 100000)
+Warn: 815 atom(s) hit accel clamp on step 323, first atom 0 (140498 -> 100000)
+Warn: 863 atom(s) hit accel clamp on step 324, first atom 0 (273029 -> 100000)
+Warn: 912 atom(s) hit accel clamp on step 325, first atom 3 (235084 -> 100000)
+Warn: 928 atom(s) hit accel clamp on step 326, first atom 2 (210753 -> 100000)
+Warn: 994 atom(s) hit accel clamp on step 327, first atom 0 (299670 -> 100000)
+Warn: 1050 atom(s) hit accel clamp on step 328, first atom 4 (362194 -> 100000)
+Warn: 1069 atom(s) hit accel clamp on step 329, first atom 1 (134039 -> 100000)
+Warn: 1110 atom(s) hit accel clamp on step 330, first atom 1 (263782 -> 100000)
+Warn: 1145 atom(s) hit accel clamp on step 331, first atom 1 (145884 -> 100000)
+Warn: 1145 atom(s) hit accel clamp on step 332, first atom 5 (300673 -> 100000)
+Warn: 1126 atom(s) hit accel clamp on step 333, first atom 2 (325491 -> 100000)
+Warn: 1182 atom(s) hit accel clamp on step 334, first atom 1 (313595 -> 100000)
+Warn: 1262 atom(s) hit accel clamp on step 335, first atom 4 (238060 -> 100000)
+Warn: 1259 atom(s) hit accel clamp on step 336, first atom 1 (296873 -> 100000)
+Warn: 1301 atom(s) hit accel clamp on step 337, first atom 4 (592388 -> 100000)
+Warn: 1313 atom(s) hit accel clamp on step 338, first atom 2 (365308 -> 100000)
+Warn: 1325 atom(s) hit accel clamp on step 339, first atom 3 (408630 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.16 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5642 / 5704 solvent mols in 326 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36594 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1021 (136060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1428 (121042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1396 (106616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1387 (102020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1348 (145932 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 9, first atom 1404 (116260 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.14 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5704 solvent mols in 325 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36404 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.12 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5703 solvent mols in 323 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36838 ms
+Warn: 25 atom(s) hit accel clamp on step 0, first atom 993 (131179 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1245 (142731 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1245 (145738 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1749 (110736 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1361 (116485 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 8, first atom 1431 (149331 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1431 (130370 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.14 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5704 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40896 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.14 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5640 / 5704 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41491 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1218 (358402 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1218 (169890 -> 100000)
+Warn: 183 atom(s) hit accel clamp on step 4, first atom 4 (344442 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 5, first atom 560 (360125 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 6, first atom 471 (134328 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 7, first atom 482 (133903 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 560 (345244 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 1026 (338671 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 562 (121306 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 995 (101976 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1028 (118912 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 13, first atom 1002 (142041 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 1002 (114685 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1026 (114218 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 1002 (178142 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1341 (147353 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 998 (224871 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1294 (128046 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1183 (166739 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1300 (117495 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1024 (101959 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 995 (190345 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1300 (118403 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1429 (158803 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1346 (158304 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1350 (182377 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1146 (105946 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1348 (106152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1488 (824100 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1488 (107529 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1427 (107649 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1492 (122145 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1301 (191214 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1019 (106753 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1488 (140755 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 998 (109670 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1354 (116005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1024 (105157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1488 (120236 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1484 (377127 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1403 (210315 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1404 (135623 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1547 (139457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1470 (200630 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1470 (180812 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1349 (101238 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1493 (165697 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1485 (118901 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1403 (101435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1492 (100225 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1468 (107335 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1637 (228370 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1637 (109150 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 9, first atom 4 (352027 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 10, first atom 558 (363027 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 11, first atom 469 (104864 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 571 (169997 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 13, first atom 558 (311715 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 1020 (162202 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 560 (116374 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1022 (134255 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 17, first atom 998 (110718 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 592 (173305 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 19, first atom 1022 (184831 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 1021 (117159 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1172 (133625 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1174 (119658 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1404 (110751 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 24, first atom 994 (105165 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 993 (157676 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 993 (103650 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 993 (129921 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1347 (174756 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1346 (503459 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1253 (114839 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 993 (460947 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1180 (126082 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1423 (122016 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1492 (4342072 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1488 (160021 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1490 (157134 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 560 (127670 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1491 (182140 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1312 (111454 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1460 (102739 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1404 (214298 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1748 (133391 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1342 (104131 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1420 (262180 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1492 (308747 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1422 (106622 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1343 (182623 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1350 (101332 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 994 (112762 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1489 (115308 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1490 (339586 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 52, first atom 1353 (124825 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1340 (105078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1344 (113367 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1344 (102120 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1422 (104499 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1489 (299720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1489 (395038 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1342 (114654 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1505 (240737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1505 (150173 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1339 (111362 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1505 (116853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1349 (107999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1423 (101368 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1491 (377299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1491 (109105 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 1490 (277558 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1247 (206025 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 1, first atom 338 (130168 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 561 (362610 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 3, first atom 472 (150413 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 483 (142196 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 5, first atom 561 (344384 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 6, first atom 465 (109086 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 563 (111820 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 8, first atom 483 (124876 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1026 (281516 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 1026 (521336 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 1026 (156480 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 383 (119368 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 383 (129729 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1354 (165631 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1303 (176948 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1026 (103577 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1183 (309702 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1095 (107616 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 1025 (101045 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1026 (105898 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1298 (421830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1298 (127458 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1356 (107817 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1402 (131001 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1300 (193155 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1027 (111788 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1353 (105499 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1355 (100624 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1500 (102178 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1441 (187730 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1441 (104673 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1404 (163816 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1404 (116457 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1430 (217763 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1499 (112745 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1430 (216321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1430 (216276 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1401 (101631 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1351 (108157 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1344 (107115 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1417 (120137 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1300 (176105 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1342 (213428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1498 (104571 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1448 (102205 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1298 (211011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1350 (108572 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1418 (134825 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1298 (104985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1507 (110485 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 71, first atom 1357 (133828 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1507 (108911 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1507 (111296 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1507 (103750 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1507 (143950 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1503 (134463 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1635 (111134 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 1, first atom 4 (349397 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 558 (361830 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 3, first atom 469 (157264 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 4, first atom 558 (141072 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 5, first atom 558 (344954 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 466 (139514 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 560 (111403 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 8, first atom 585 (163822 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 996 (218987 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 1019 (272433 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1175 (275990 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 380 (119778 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 1020 (155843 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 991 (2089208 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 991 (132811 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 333 (105837 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 989 (131725 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1297 (172923 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1018 (239018 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 991 (113930 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 569 (112197 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 992 (202168 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1000 (209637 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1019 (117397 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 990 (170600 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1240 (139991 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1240 (101705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1489 (159242 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1280 (134806 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1280 (130779 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1240 (116141 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1292 (131877 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1495 (140882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1598 (109868 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1292 (172805 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1292 (112647 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1446 (128678 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1344 (115564 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 990 (189051 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1351 (135478 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1013 (112532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1011 (155651 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1427 (105374 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1011 (166789 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1294 (170075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1294 (108934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1488 (159495 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1292 (225210 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1494 (196802 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1297 (123284 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1351 (100719 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.18 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5644 / 5705 solvent mols in 367 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41641 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 995 (200287 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1419 (136687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1387 (111544 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1748 (111687 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1347 (143972 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1748 (195350 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.16 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5644 / 5705 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41567 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.14 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5642 / 5704 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42125 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1040 (114749 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1411 (120532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1246 (129534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1411 (106586 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.16 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5644 / 5705 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41767 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.16 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5644 / 5705 solvent mols in 361 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42274 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1609 (115776 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 5, first atom 4 (345787 -> 100000)
+Warn: 86 atom(s) hit accel clamp on step 6, first atom 560 (359543 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 7, first atom 471 (105627 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 573 (157976 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 1023 (155359 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 10, first atom 1024 (496565 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 562 (111379 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 1001 (289429 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 1001 (140182 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 1001 (115774 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1001 (126050 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1026 (120019 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1001 (149186 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1392 (133842 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 998 (740784 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1001 (264915 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1001 (110383 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1022 (258226 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1178 (270452 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1297 (161255 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 996 (185000 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1487 (382773 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 999 (152699 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1405 (201158 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1297 (161297 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1211 (108464 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1211 (140573 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1336 (145619 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1336 (119969 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1022 (138406 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1391 (138914 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1830 (101814 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1606 (101075 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 998 (101465 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1478 (586980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1478 (426751 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1351 (107890 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1351 (133800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1351 (107577 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1337 (105320 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1481 (110975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1499 (100473 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1351 (184152 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1336 (213671 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1351 (117722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1351 (106009 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1483 (133064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1483 (103706 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1438 (110329 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1246 (204780 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1267 (120850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1575 (116245 -> 100000)
+Warn: 179 atom(s) hit accel clamp on step 3, first atom 264 (222688 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 4, first atom 563 (360265 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 474 (144583 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 6, first atom 485 (133019 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 7, first atom 563 (177390 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 8, first atom 1026 (314912 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 565 (124899 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1214 (109726 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1026 (106607 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 1026 (209168 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1095 (102630 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1340 (155577 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1051 (120576 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1353 (102046 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1312 (134429 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1339 (215870 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1183 (200260 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1242 (136768 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1025 (144538 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1027 (122410 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1340 (107330 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1340 (118278 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1427 (198592 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1427 (209126 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1478 (205586 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1349 (422765 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1340 (132120 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1404 (105494 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1427 (197865 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1349 (117577 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1299 (204752 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1338 (132010 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1404 (132475 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1406 (252425 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1486 (241567 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1020 (104120 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1400 (113160 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1478 (186788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1483 (164571 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1483 (162099 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1480 (119683 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1481 (110213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1404 (104864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1418 (123549 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1606 (115644 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1624 (118641 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 5, first atom 4 (342950 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 6, first atom 560 (360062 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 471 (112965 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 1020 (101678 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 9, first atom 1021 (347596 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 10, first atom 1021 (214904 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 562 (125854 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 998 (290346 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 998 (144779 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 998 (121564 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 998 (127405 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1172 (100002 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 998 (148459 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1342 (109093 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 995 (1752769 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 998 (243689 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 998 (101269 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1294 (185361 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1413 (114812 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1289 (222164 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 993 (126701 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 998 (110143 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1341 (2090540 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1341 (198374 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1342 (913796 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1481 (106278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 997 (135902 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1482 (210417 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1019 (112774 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1482 (229364 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1399 (186111 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 1019 (112930 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1377 (104445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1475 (286678 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1398 (153198 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1341 (105427 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1398 (123092 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1397 (105060 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1485 (124937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1341 (317352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1477 (259786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1489 (102529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1307 (103088 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1307 (101606 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1480 (116244 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1608 (115791 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1630 (122520 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 5, first atom 4 (323271 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 6, first atom 560 (361883 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 7, first atom 471 (117087 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 8, first atom 573 (165949 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 560 (107732 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 1021 (100234 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 562 (130365 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1000 (268595 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1022 (136082 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1000 (135483 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 550 (117283 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 1023 (145997 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1000 (144992 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1000 (101367 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 997 (1024807 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1000 (258184 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1000 (198024 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1021 (122377 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1296 (114631 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 1023 (251782 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 994 (148724 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 995 (124256 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1391 (104905 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1243 (103415 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1391 (201834 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1023 (101506 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1296 (138090 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 994 (118172 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1464 (2073640 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1021 (109002 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1344 (223120 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1023 (109943 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1343 (255535 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1391 (105814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 994 (108139 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1337 (246250 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1404 (114365 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1486 (247449 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1339 (110276 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1390 (115435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1489 (144863 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1489 (238733 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1489 (114927 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1343 (1111203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1489 (154518 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1493 (110794 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1395 (105580 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1463 (140040 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1345 (121565 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.17 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5645 / 5705 solvent mols in 325 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36789 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1063 (108307 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1419 (182923 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1673 (196786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1673 (121695 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1395 (127264 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.15 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5643 / 5704 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41720 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.13 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5643 / 5703 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41671 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1066 (127082 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1360 (105085 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1246 (155430 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1360 (694094 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1360 (117159 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1360 (367658 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1360 (188634 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.15 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5643 / 5704 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41357 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.15 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5643 / 5704 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41617 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1627 (111453 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1646 (127006 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 7, first atom 4 (348960 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 8, first atom 560 (363925 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 471 (123385 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 1022 (118636 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 560 (134003 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 12, first atom 1021 (170128 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 562 (113294 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 14, first atom 1023 (177465 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 994 (120300 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 999 (119099 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 996 (154376 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1175 (108194 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 561 (139354 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1047 (106438 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 994 (124195 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1173 (163613 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1023 (184775 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 562 (119497 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 992 (113153 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 1297 (232312 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1003 (105533 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1464 (238246 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1310 (158465 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 992 (101332 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1478 (100960 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1310 (123308 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1485 (128835 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1464 (120835 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 997 (161965 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1347 (103802 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1401 (125884 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1346 (133094 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1794 (181175 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1552 (173681 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1483 (131803 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1345 (550353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1482 (178826 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1479 (320367 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1351 (117079 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1344 (100439 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1351 (102850 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1481 (120217 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1338 (126875 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1351 (129214 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1378 (106338 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1351 (106195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1488 (215735 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1400 (197621 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1477 (139584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1390 (120603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1390 (109833 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1401 (114348 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1481 (116975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1481 (188992 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1481 (116789 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1633 (506800 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 1, first atom 4 (351754 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 2, first atom 560 (361569 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 3, first atom 471 (155833 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 482 (149252 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 560 (291924 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 6, first atom 464 (115814 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 996 (221238 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 482 (125162 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 1001 (355741 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 1024 (242559 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 1180 (133295 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1093 (150281 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1025 (166900 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 996 (516394 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1299 (155120 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1299 (148419 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1181 (101161 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1428 (396710 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 996 (277070 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1005 (155141 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1025 (112887 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1406 (155600 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1005 (162171 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 997 (114783 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1339 (137503 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1396 (125432 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1025 (146003 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1351 (105660 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1489 (225903 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1346 (142434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1023 (107562 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1381 (119718 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1491 (144276 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1401 (122648 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1023 (106643 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1483 (132037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1393 (122138 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1299 (110506 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 996 (163596 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1345 (115680 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1001 (104122 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1428 (106555 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1428 (108669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1876 (2040648 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 994 (218447 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 972 (112804 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 970 (179864 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 985 (170244 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1383 (145228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1407 (126857 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1876 (560805 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1876 (164595 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1860 (128407 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1467 (179508 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1407 (238118 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1507 (106135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1834 (178679 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1507 (104246 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1835 (102099 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1858 (118867 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1078 (283220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1873 (122109 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1078 (404386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1834 (205368 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1882 (158557 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 76, first atom 1858 (104169 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1861 (123928 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 78, first atom 1082 (138487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1858 (110651 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1875 (106537 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1875 (220398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1873 (115551 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1873 (115311 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 90, first atom 1855 (103093 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 98, first atom 1856 (115911 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1860 (154625 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1633 (506879 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 1, first atom 4 (344405 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 2, first atom 560 (361478 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 3, first atom 471 (154199 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 4, first atom 482 (144680 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 5, first atom 560 (288427 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 6, first atom 464 (110608 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 562 (102575 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 482 (124964 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 1001 (282950 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 1177 (101874 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1180 (253599 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1025 (135709 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1024 (100840 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 996 (515615 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 997 (105037 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 1181 (141591 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1181 (118152 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 565 (118092 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1023 (135663 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 996 (100886 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 997 (848727 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 997 (178334 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1001 (106095 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 997 (108215 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1005 (161269 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 997 (172153 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1404 (172954 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1376 (168716 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1479 (240465 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1769 (100297 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1347 (105316 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1023 (116808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1483 (199268 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1380 (119752 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1546 (157568 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 997 (120196 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1483 (143700 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1482 (101577 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1482 (105880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1488 (166685 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1482 (103762 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1488 (126400 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1406 (124171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1294 (128123 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1403 (205284 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1380 (165143 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1406 (165361 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1485 (115203 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1487 (117795 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1406 (112846 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1496 (106910 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1483 (109071 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1407 (107237 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1492 (103936 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1250 (534003 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 1, first atom 264 (212920 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 564 (361356 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 3, first atom 475 (154956 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 4, first atom 486 (136172 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 564 (304529 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 6, first atom 468 (117700 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 566 (118863 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 8, first atom 486 (121437 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 1029 (198580 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 1029 (312068 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1185 (138238 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 1029 (171483 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1030 (114772 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1218 (214754 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1302 (167778 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1302 (151939 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1186 (321896 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1148 (113692 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1028 (133106 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1407 (129064 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1352 (123859 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1434 (249648 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1494 (475351 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1523 (129365 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1343 (253103 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1481 (177467 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1425 (105740 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1500 (104551 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1218 (108645 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1469 (1013821 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1417 (104005 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1028 (169329 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1421 (113913 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1395 (163826 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1421 (186330 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1484 (120578 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 1302 (142955 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1355 (103384 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1392 (106177 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1302 (114040 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1469 (176325 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1488 (111244 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1315 (102651 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1315 (128143 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 54, first atom 1241 (108155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1239 (440577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1239 (205372 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1239 (138750 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 901 (260240 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1226 (134417 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 62, first atom 1239 (337239 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1411 (170464 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1491 (157949 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1253 (182838 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 67, first atom 881 (151209 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1237 (1720769 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 69, first atom 1142 (141920 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1776 (109782 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1763 (108110 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1779 (106480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1727 (189826 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 78, first atom 1004 (129659 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 79, first atom 1162 (483713 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 80, first atom 1481 (4129862 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 81, first atom 1002 (130948 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 82, first atom 1002 (555158 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 83, first atom 322 (112864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 84, first atom 1002 (100612 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1002 (112077 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 86, first atom 1100 (228115 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 87, first atom 1004 (138260 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 88, first atom 1004 (161707 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1585 (139681 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 90, first atom 1002 (122313 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 91, first atom 1003 (260707 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1000 (180670 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 94, first atom 1000 (157760 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 95, first atom 1000 (129710 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 1004 (160040 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 97, first atom 1583 (120311 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 98, first atom 1040 (128949 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 99, first atom 1000 (134548 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 100, first atom 1754 (195183 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 101, first atom 1041 (125504 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 102, first atom 645 (300676 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 103, first atom 999 (114788 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 104, first atom 1039 (106438 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 105, first atom 603 (112285 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 106, first atom 972 (124912 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 107, first atom 1001 (307719 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 108, first atom 1001 (130324 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 109, first atom 1002 (102884 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 110, first atom 37 (300095 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 111, first atom 599 (104070 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 112, first atom 603 (267464 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 113, first atom 15 (199102 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 114, first atom 1019 (116408 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 115, first atom 1019 (143793 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 116, first atom 1029 (126513 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 117, first atom 1031 (126902 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 118, first atom 1030 (190834 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 119, first atom 1001 (100109 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 120, first atom 915 (169430 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 121, first atom 999 (111714 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 122, first atom 1019 (103181 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 123, first atom 1037 (190817 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 124, first atom 1037 (134449 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 125, first atom 1018 (111234 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 126, first atom 741 (130476 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 127, first atom 105 (165452 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 128, first atom 714 (229080 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 129, first atom 1008 (300626 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 130, first atom 290 (106134 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 131, first atom 1011 (400745 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 132, first atom 1008 (948665 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 133, first atom 6 (148139 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 134, first atom 1008 (502705 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 135, first atom 966 (314434 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 136, first atom 1010 (124935 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 137, first atom 360 (139258 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 138, first atom 375 (262310 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 139, first atom 603 (148027 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 140, first atom 1010 (447070 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 141, first atom 585 (100028 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 142, first atom 1006 (449284 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 143, first atom 915 (192131 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 144, first atom 156 (178879 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 145, first atom 716 (184761 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 146, first atom 104 (141963 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 147, first atom 339 (122010 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 148, first atom 146 (167139 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 149, first atom 271 (179738 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 150, first atom 140 (367590 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 151, first atom 699 (161840 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 152, first atom 139 (116318 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 153, first atom 70 (105581 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 154, first atom 140 (113421 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 155, first atom 717 (134168 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 156, first atom 684 (224653 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 157, first atom 144 (357169 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 158, first atom 713 (261559 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 159, first atom 99 (158284 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 160, first atom 475 (256226 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 161, first atom 3 (254999 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 162, first atom 87 (257873 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 163, first atom 137 (164685 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 164, first atom 320 (340315 -> 100000)
+Warn: 103 atom(s) hit accel clamp on step 165, first atom 986 (154744 -> 100000)
+Warn: 120 atom(s) hit accel clamp on step 166, first atom 8 (164970 -> 100000)
+Warn: 116 atom(s) hit accel clamp on step 167, first atom 41 (256383 -> 100000)
+Warn: 121 atom(s) hit accel clamp on step 168, first atom 4 (301739 -> 100000)
+Warn: 114 atom(s) hit accel clamp on step 169, first atom 41 (230636 -> 100000)
+Warn: 135 atom(s) hit accel clamp on step 170, first atom 11 (104108 -> 100000)
+Warn: 144 atom(s) hit accel clamp on step 171, first atom 108 (120536 -> 100000)
+Warn: 148 atom(s) hit accel clamp on step 172, first atom 89 (303877 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 173, first atom 3 (169288 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 174, first atom 91 (110461 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 175, first atom 40 (199222 -> 100000)
+Warn: 215 atom(s) hit accel clamp on step 176, first atom 5 (125483 -> 100000)
+Warn: 243 atom(s) hit accel clamp on step 177, first atom 10 (175158 -> 100000)
+Warn: 246 atom(s) hit accel clamp on step 178, first atom 19 (354295 -> 100000)
+Warn: 257 atom(s) hit accel clamp on step 179, first atom 19 (272790 -> 100000)
+Warn: 252 atom(s) hit accel clamp on step 180, first atom 2 (161815 -> 100000)
+Warn: 264 atom(s) hit accel clamp on step 181, first atom 19 (388277 -> 100000)
+Warn: 278 atom(s) hit accel clamp on step 182, first atom 151 (167602 -> 100000)
+Warn: 310 atom(s) hit accel clamp on step 183, first atom 2 (229970 -> 100000)
+Warn: 351 atom(s) hit accel clamp on step 184, first atom 44 (250811 -> 100000)
+Warn: 363 atom(s) hit accel clamp on step 185, first atom 87 (208523 -> 100000)
+Warn: 378 atom(s) hit accel clamp on step 186, first atom 42 (327547 -> 100000)
+Warn: 401 atom(s) hit accel clamp on step 187, first atom 2 (102758 -> 100000)
+Warn: 464 atom(s) hit accel clamp on step 188, first atom 41 (249098 -> 100000)
+Warn: 463 atom(s) hit accel clamp on step 189, first atom 0 (309115 -> 100000)
+Warn: 511 atom(s) hit accel clamp on step 190, first atom 35 (171516 -> 100000)
+Warn: 554 atom(s) hit accel clamp on step 191, first atom 42 (249083 -> 100000)
+Warn: 588 atom(s) hit accel clamp on step 192, first atom 33 (360381 -> 100000)
+Warn: 655 atom(s) hit accel clamp on step 193, first atom 0 (307605 -> 100000)
+Warn: 679 atom(s) hit accel clamp on step 194, first atom 27 (101510 -> 100000)
+Warn: 716 atom(s) hit accel clamp on step 195, first atom 10 (358004 -> 100000)
+Warn: 758 atom(s) hit accel clamp on step 196, first atom 29 (388980 -> 100000)
+Warn: 773 atom(s) hit accel clamp on step 197, first atom 8 (107415 -> 100000)
+Warn: 836 atom(s) hit accel clamp on step 198, first atom 15 (298847 -> 100000)
+Warn: 887 atom(s) hit accel clamp on step 199, first atom 26 (108973 -> 100000)
+Warn: 947 atom(s) hit accel clamp on step 200, first atom 0 (303111 -> 100000)
+Warn: 986 atom(s) hit accel clamp on step 201, first atom 1 (354286 -> 100000)
+Warn: 1037 atom(s) hit accel clamp on step 202, first atom 0 (282978 -> 100000)
+Warn: 1072 atom(s) hit accel clamp on step 203, first atom 0 (141732 -> 100000)
+Warn: 1155 atom(s) hit accel clamp on step 204, first atom 5 (128677 -> 100000)
+Warn: 1195 atom(s) hit accel clamp on step 205, first atom 3 (213348 -> 100000)
+Warn: 1197 atom(s) hit accel clamp on step 206, first atom 4 (335253 -> 100000)
+Warn: 1273 atom(s) hit accel clamp on step 207, first atom 0 (188233 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1628 (271769 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1628 (124192 -> 100000)
+Warn: 179 atom(s) hit accel clamp on step 7, first atom 4 (332989 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 8, first atom 560 (362423 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 9, first atom 573 (131282 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 573 (165361 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 1023 (113354 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 1022 (137866 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 562 (104106 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 482 (126046 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 995 (139742 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 996 (122142 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 997 (177612 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 18, first atom 1000 (120105 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 996 (112372 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1427 (188414 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 565 (120376 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1174 (101182 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 996 (222968 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 1174 (100360 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 993 (209870 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 26, first atom 993 (142159 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1245 (103061 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1311 (166239 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 29, first atom 996 (105222 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1004 (115576 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1347 (100106 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1022 (135753 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1482 (349366 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1347 (107704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1406 (117952 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1405 (145419 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1022 (192518 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1402 (355374 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1347 (122701 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1483 (129505 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1349 (104729 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1401 (114248 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1480 (397117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1480 (218400 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1300 (102909 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1337 (107847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1483 (104152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1343 (117227 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1343 (109471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1490 (126738 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1418 (132684 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1482 (112513 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1482 (170418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1482 (101334 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1418 (108474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1415 (109145 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1497 (122443 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1482 (107126 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1339 (186372 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1418 (140108 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 4, first atom 4 (328615 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 5, first atom 560 (359389 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 6, first atom 471 (125470 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 7, first atom 482 (118389 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 8, first atom 560 (150180 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 1025 (112057 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 469 (229312 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 1002 (257560 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 1002 (100345 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1002 (168060 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 999 (179743 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1094 (114297 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1002 (172510 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1002 (103102 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 998 (335991 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 998 (153738 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1002 (152603 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1686 (100865 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1024 (100034 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1148 (105199 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1395 (117126 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1500 (183002 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1345 (147034 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1243 (137632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1486 (120608 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1489 (114357 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1400 (102717 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1000 (166247 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1486 (164330 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 998 (111742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1488 (114036 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1492 (118866 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1490 (343131 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1024 (127694 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1431 (123700 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1385 (100554 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1490 (145422 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1412 (116777 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1494 (158997 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1488 (122033 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1422 (123160 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1422 (118439 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.20 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5647 / 5706 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41335 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1060 (118030 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1341 (108133 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1375 (103902 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1392 (102308 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.18 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5645 / 5705 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42440 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.16 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5645 / 5704 solvent mols in 332 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39158 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1063 (127677 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1418 (129380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1418 (117488 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1418 (131193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1418 (271789 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1357 (131893 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.19 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5647 / 5705 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37219 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.19 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5647 / 5705 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36489 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1047 (359256 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1047 (161966 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1057 (116800 -> 100000)
+Warn: 189 atom(s) hit accel clamp on step 8, first atom 4 (335089 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 9, first atom 557 (369664 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 10, first atom 468 (141334 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 11, first atom 479 (100100 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 12, first atom 557 (154197 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 990 (162028 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 14, first atom 559 (113063 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 995 (165220 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 991 (228950 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 992 (145082 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 989 (171915 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1078 (120938 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1322 (107801 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1283 (166628 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 562 (103566 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1294 (123230 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 991 (164817 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 1078 (113666 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 26, first atom 562 (113366 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1283 (120619 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 568 (106940 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1380 (187011 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1463 (140166 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1380 (108961 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1337 (341568 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 993 (222130 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 993 (102551 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1380 (110268 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1296 (279377 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1296 (171657 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1226 (145631 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1332 (132146 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1390 (108502 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1470 (136020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1467 (105666 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1468 (491637 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1391 (113718 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 992 (210787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 990 (153081 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1225 (109783 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 48, first atom 1289 (122769 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1465 (109997 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1400 (123096 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1472 (230777 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1451 (181667 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1011 (124235 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1468 (110011 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 59, first atom 1013 (128660 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1800 (154615 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1333 (146295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1473 (116328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1456 (109462 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1385 (103626 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1322 (104152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1482 (104337 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1473 (129135 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1475 (345058 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1473 (100213 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.29 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5650 / 5709 solvent mols in 324 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37044 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1031 (181129 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1031 (114999 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.28 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5648 / 5708 solvent mols in 324 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37146 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.26 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5648 / 5708 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41122 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1060 (107986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1421 (155938 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1233 (114868 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1750 (124570 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1750 (256223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1763 (105103 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1763 (118867 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.26 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5648 / 5708 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41389 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1045 (519631 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1045 (149608 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 10, first atom 4 (331463 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 11, first atom 552 (375466 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 12, first atom 463 (145039 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 13, first atom 519 (132577 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 14, first atom 552 (348876 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 15, first atom 1013 (131342 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 16, first atom 1010 (284901 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 1015 (124974 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 18, first atom 991 (131666 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1238 (103957 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 984 (107716 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 21, first atom 985 (109929 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 22, first atom 1154 (216473 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1220 (119585 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1329 (405801 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 987 (156638 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 985 (108069 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 985 (138922 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 1013 (151066 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1355 (107877 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 1278 (129303 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1326 (375332 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1290 (289592 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1290 (106709 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 34, first atom 1326 (394883 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1290 (138238 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1382 (122335 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1463 (354482 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1327 (260522 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1463 (127908 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1284 (105670 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1461 (144185 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1381 (144984 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1189 (102221 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1303 (102378 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1470 (485100 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1463 (195627 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1453 (255094 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1462 (152781 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1327 (111256 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1468 (151665 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1327 (105398 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1376 (126383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1467 (112431 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1382 (145901 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1007 (103753 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1384 (184321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1661 (106646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1661 (107200 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1466 (128696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1466 (120343 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1704 (106489 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 64, first atom 820 (348101 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1135 (4141163 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1016 (125044 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 68, first atom 1135 (119316 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1665 (214980 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1335 (102127 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1704 (140316 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1128 (114175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1017 (103871 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 75, first atom 955 (131742 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 76, first atom 1126 (128807 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 77, first atom 1261 (104539 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 78, first atom 306 (261454 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 79, first atom 312 (149517 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 80, first atom 1217 (4135694 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 81, first atom 1243 (187926 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 82, first atom 1101 (143488 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 83, first atom 1261 (101251 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 84, first atom 1101 (175017 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 85, first atom 1243 (150154 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 86, first atom 1243 (128025 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 87, first atom 1275 (300063 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 88, first atom 453 (300403 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 89, first atom 818 (350540 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 90, first atom 1243 (101282 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 91, first atom 1120 (169721 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 92, first atom 1277 (125881 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 93, first atom 429 (260755 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 94, first atom 327 (131473 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 95, first atom 844 (350440 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 96, first atom 1288 (142995 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 97, first atom 791 (130508 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 98, first atom 1279 (130462 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 99, first atom 770 (137930 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 100, first atom 1257 (120621 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 101, first atom 1125 (218669 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 102, first atom 1257 (475391 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 103, first atom 1125 (154124 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 104, first atom 1257 (206614 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 105, first atom 1140 (877211 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 106, first atom 1140 (1669119 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 107, first atom 171 (174757 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 108, first atom 170 (349444 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 109, first atom 1137 (269940 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 110, first atom 294 (102191 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 111, first atom 970 (102564 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 112, first atom 795 (234856 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 113, first atom 4 (348856 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 114, first atom 1159 (115493 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 115, first atom 994 (268789 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 116, first atom 1128 (132883 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 117, first atom 1140 (105142 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 118, first atom 890 (260466 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 119, first atom 933 (190588 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 120, first atom 977 (133574 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 121, first atom 977 (340560 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 122, first atom 948 (106890 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 123, first atom 964 (212596 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 124, first atom 144 (140329 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 125, first atom 1101 (210541 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 126, first atom 1079 (131534 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 127, first atom 170 (184429 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 128, first atom 991 (112196 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 129, first atom 180 (250396 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 130, first atom 87 (256101 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 131, first atom 563 (139962 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 132, first atom 992 (102909 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 133, first atom 1074 (104956 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 134, first atom 992 (111533 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 135, first atom 93 (262677 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 136, first atom 991 (136880 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 137, first atom 528 (262447 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 138, first atom 991 (201968 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 139, first atom 1070 (144134 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 140, first atom 991 (135704 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 141, first atom 149 (156367 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 142, first atom 130 (298479 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 143, first atom 125 (106145 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 144, first atom 329 (290882 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 145, first atom 539 (221247 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 146, first atom 553 (272805 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 147, first atom 273 (262793 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 148, first atom 93 (162791 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 149, first atom 333 (283167 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 150, first atom 274 (319372 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 151, first atom 99 (263281 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 152, first atom 4 (154956 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 153, first atom 598 (109980 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 154, first atom 305 (140093 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 155, first atom 116 (340200 -> 100000)
+Warn: 97 atom(s) hit accel clamp on step 156, first atom 90 (140933 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 157, first atom 319 (107272 -> 100000)
+Warn: 98 atom(s) hit accel clamp on step 158, first atom 344 (264248 -> 100000)
+Warn: 104 atom(s) hit accel clamp on step 159, first atom 93 (138912 -> 100000)
+Warn: 104 atom(s) hit accel clamp on step 160, first atom 166 (171222 -> 100000)
+Warn: 125 atom(s) hit accel clamp on step 161, first atom 5 (130789 -> 100000)
+Warn: 156 atom(s) hit accel clamp on step 162, first atom 3 (260444 -> 100000)
+Warn: 154 atom(s) hit accel clamp on step 163, first atom 128 (114494 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 164, first atom 71 (271404 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 165, first atom 54 (116196 -> 100000)
+Warn: 241 atom(s) hit accel clamp on step 166, first atom 36 (125204 -> 100000)
+Warn: 246 atom(s) hit accel clamp on step 167, first atom 21 (133225 -> 100000)
+Warn: 288 atom(s) hit accel clamp on step 168, first atom 18 (153558 -> 100000)
+Warn: 286 atom(s) hit accel clamp on step 169, first atom 9 (219846 -> 100000)
+Warn: 297 atom(s) hit accel clamp on step 170, first atom 3 (243699 -> 100000)
+Warn: 329 atom(s) hit accel clamp on step 171, first atom 9 (258345 -> 100000)
+Warn: 353 atom(s) hit accel clamp on step 172, first atom 0 (265864 -> 100000)
+Warn: 362 atom(s) hit accel clamp on step 173, first atom 4 (346017 -> 100000)
+Warn: 391 atom(s) hit accel clamp on step 174, first atom 4 (215254 -> 100000)
+Warn: 441 atom(s) hit accel clamp on step 175, first atom 12 (274343 -> 100000)
+Warn: 513 atom(s) hit accel clamp on step 176, first atom 20 (340330 -> 100000)
+Warn: 519 atom(s) hit accel clamp on step 177, first atom 30 (268487 -> 100000)
+Warn: 561 atom(s) hit accel clamp on step 178, first atom 9 (281325 -> 100000)
+Warn: 573 atom(s) hit accel clamp on step 179, first atom 0 (322674 -> 100000)
+Warn: 658 atom(s) hit accel clamp on step 180, first atom 4 (197196 -> 100000)
+Warn: 673 atom(s) hit accel clamp on step 181, first atom 5 (110387 -> 100000)
+Warn: 759 atom(s) hit accel clamp on step 182, first atom 9 (106764 -> 100000)
+Warn: 758 atom(s) hit accel clamp on step 183, first atom 2 (366985 -> 100000)
+Warn: 820 atom(s) hit accel clamp on step 184, first atom 4 (167625 -> 100000)
+Warn: 881 atom(s) hit accel clamp on step 185, first atom 3 (268649 -> 100000)
+Warn: 923 atom(s) hit accel clamp on step 186, first atom 0 (340480 -> 100000)
+Warn: 931 atom(s) hit accel clamp on step 187, first atom 4 (327069 -> 100000)
+Warn: 1004 atom(s) hit accel clamp on step 188, first atom 0 (278100 -> 100000)
+Warn: 1075 atom(s) hit accel clamp on step 189, first atom 0 (126192 -> 100000)
+Warn: 1096 atom(s) hit accel clamp on step 190, first atom 0 (289334 -> 100000)
+Warn: 1150 atom(s) hit accel clamp on step 191, first atom 2 (106886 -> 100000)
+Warn: 1167 atom(s) hit accel clamp on step 192, first atom 2 (121696 -> 100000)
+Warn: 1216 atom(s) hit accel clamp on step 193, first atom 2 (111740 -> 100000)
+Warn: 1262 atom(s) hit accel clamp on step 194, first atom 10 (439277 -> 100000)
+Warn: 1278 atom(s) hit accel clamp on step 195, first atom 2 (294038 -> 100000)
+Warn: 1313 atom(s) hit accel clamp on step 196, first atom 0 (302583 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1017 (348165 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1017 (147903 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 10, first atom 3 (108530 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 11, first atom 557 (371607 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 12, first atom 468 (170698 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 13, first atom 479 (116136 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 14, first atom 557 (346847 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 15, first atom 1080 (123207 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 1200 (128848 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 1139 (144732 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 18, first atom 987 (116400 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 994 (231879 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 1234 (106557 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 21, first atom 987 (152911 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1231 (112864 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1288 (105860 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1139 (112083 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1288 (469722 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 987 (208431 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 989 (127966 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 562 (105159 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 994 (128216 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 30, first atom 489 (179362 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1330 (122649 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1381 (114726 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 987 (245150 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1380 (109723 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1288 (112919 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1329 (118596 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1397 (104645 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1377 (103840 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1480 (160403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1570 (135869 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1328 (111393 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1336 (131000 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1480 (118211 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1481 (115896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1393 (189610 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1474 (112816 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1332 (200481 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1481 (343738 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1338 (242524 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1290 (194517 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1489 (381867 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1476 (281282 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1387 (104761 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 573 (140497 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1476 (131027 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1477 (378979 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1406 (246525 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1491 (163508 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1405 (169407 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 64, first atom 1380 (162633 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1500 (129879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 989 (121379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1380 (102251 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1380 (128908 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1492 (106525 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1480 (100388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1478 (131829 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1481 (123109 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1476 (110504 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1480 (136353 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1480 (103007 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1475 (110377 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 104, first atom 1480 (160065 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1049 (113813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1059 (153025 -> 100000)
+Warn: 198 atom(s) hit accel clamp on step 8, first atom 4 (349929 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 9, first atom 556 (364527 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 10, first atom 467 (152326 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 11, first atom 569 (172715 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 12, first atom 556 (346182 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 13, first atom 572 (119066 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 1019 (215013 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 15, first atom 1230 (131136 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 16, first atom 990 (125387 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 995 (183670 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 18, first atom 560 (143991 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 19, first atom 1160 (210516 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 991 (137133 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 991 (261041 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 989 (144795 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 23, first atom 990 (138487 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 989 (182457 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 989 (516574 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1226 (128428 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1017 (139328 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 1256 (139153 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1017 (111937 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 1380 (125246 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 990 (127159 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 988 (129610 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 33, first atom 1283 (143431 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1244 (110583 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1335 (138791 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 1335 (177282 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1007 (290013 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1007 (1076262 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 24 (133699 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 993 (1117043 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 41, first atom 4 (175898 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 42, first atom 988 (156387 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 43, first atom 988 (131360 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1007 (139880 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1030 (616532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1009 (183510 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 47, first atom 1007 (138773 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1010 (118579 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 49, first atom 1030 (105311 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 50, first atom 1044 (107843 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1328 (113887 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1471 (109623 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1018 (124617 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1323 (126160 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1012 (130727 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1323 (103771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1830 (164307 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1825 (115352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1825 (183170 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 61, first atom 1475 (251139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1014 (105228 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1014 (424589 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1014 (260546 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1018 (147321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 992 (137964 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 67, first atom 1332 (113856 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 68, first atom 1014 (205892 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 70, first atom 1013 (108498 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1824 (266352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1824 (122328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1470 (332612 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1824 (126452 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1470 (131017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1010 (101358 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1819 (105378 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1483 (118173 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 88, first atom 1829 (143397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 97, first atom 1010 (106278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 109, first atom 1010 (100866 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.36 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5650 / 5711 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41938 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1016 (159181 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1404 (119157 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1332 (107605 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1380 (157022 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.33 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5648 / 5710 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41123 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.33 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5648 / 5710 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41274 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1018 (101019 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1748 (130389 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1345 (104194 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1748 (122513 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1345 (111923 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1761 (115843 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.35 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5648 / 5711 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41509 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.35 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5648 / 5711 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42075 ms
+Warn: 205 atom(s) hit accel clamp on step 1, first atom 4 (352336 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 2, first atom 557 (361983 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 3, first atom 468 (164555 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 479 (154725 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 5, first atom 1015 (165496 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 6, first atom 465 (143936 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 559 (120467 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 479 (125594 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 992 (469001 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 547 (223923 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 547 (119805 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 1020 (140959 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1016 (152252 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 987 (623953 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 988 (612402 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1023 (110578 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1323 (283690 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 986 (103420 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1283 (114443 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 996 (110707 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1162 (106245 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 996 (146811 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1020 (195508 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1020 (151741 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1324 (115468 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1380 (154059 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1412 (155914 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1335 (127382 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 564 (161005 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1020 (154575 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1378 (138596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1020 (199732 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1403 (216292 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1403 (125534 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1162 (131037 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1017 (104013 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1162 (125637 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1403 (115263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1358 (101893 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1332 (301212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1455 (130426 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1403 (102405 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1390 (111964 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1467 (101511 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1392 (127039 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1412 (138757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1390 (101391 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1390 (102742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1412 (155765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1412 (103126 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1412 (115114 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1385 (110016 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1400 (119199 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1332 (164994 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1391 (119603 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 1, first atom 4 (355912 -> 100000)
+Warn: 91 atom(s) hit accel clamp on step 2, first atom 557 (361872 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 3, first atom 468 (162072 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 479 (154088 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 5, first atom 1015 (106022 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 6, first atom 461 (122789 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 7, first atom 559 (102950 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 479 (125110 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 992 (364397 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 10, first atom 1023 (119976 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1023 (126986 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 377 (119313 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1040 (127475 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 987 (1080818 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 988 (126564 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1023 (103102 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1404 (134051 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 987 (238169 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1283 (106740 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 996 (109353 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1162 (109978 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 996 (101749 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1010 (411621 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1335 (128472 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1378 (106261 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 992 (112376 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1331 (177538 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1296 (158628 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 985 (153670 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1451 (1737797 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1367 (146416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1020 (177618 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1596 (100408 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1334 (159909 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1334 (151055 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1466 (119100 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1334 (115556 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 992 (105237 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 992 (140100 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1323 (121687 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1020 (102592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1463 (116017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1393 (104039 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 985 (138724 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1278 (122499 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1337 (109337 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1386 (187777 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1364 (121219 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1337 (108382 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1412 (102527 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1469 (103258 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1469 (100822 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1475 (136601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1475 (134391 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1475 (136011 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1475 (130465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1390 (142096 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1330 (166938 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1473 (150843 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.44 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5652 / 5714 solvent mols in 334 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38708 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 985 (143564 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1402 (138105 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1389 (131460 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1389 (331226 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1330 (116418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1379 (123153 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.42 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5650 / 5713 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36871 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.41 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5650 / 5713 solvent mols in 324 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36816 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 1016 (123096 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1394 (126067 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1229 (131136 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1711 (116038 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1343 (121478 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1745 (181158 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.42 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5650 / 5713 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36804 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.42 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5650 / 5713 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41255 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1046 (140660 -> 100000)
+Warn: 211 atom(s) hit accel clamp on step 11, first atom 4 (353168 -> 100000)
+Warn: 95 atom(s) hit accel clamp on step 12, first atom 557 (368896 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 13, first atom 458 (153273 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 14, first atom 476 (127811 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 15, first atom 450 (113033 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 16, first atom 564 (170054 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 17, first atom 1197 (132866 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1300 (238094 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 19, first atom 992 (130931 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 20, first atom 1231 (110364 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 21, first atom 1252 (115698 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 22, first atom 1246 (125955 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 23, first atom 1130 (123068 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1285 (202887 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 988 (116833 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 987 (135236 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 27, first atom 1166 (110988 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1285 (137697 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 29, first atom 1130 (121252 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 30, first atom 1285 (152649 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 31, first atom 1285 (262885 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 32, first atom 985 (122310 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1285 (154532 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 34, first atom 368 (261835 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1320 (273968 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1320 (266091 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1405 (301814 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 38, first atom 1303 (174777 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 351 (131621 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1305 (294916 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1228 (114461 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 1301 (120047 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1197 (121979 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1299 (322339 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 45, first atom 1301 (581024 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1301 (128199 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1382 (146577 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1303 (700812 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1128 (109289 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1301 (175277 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1300 (104108 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1405 (103816 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1301 (127549 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1302 (132853 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 1334 (118909 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1320 (125400 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 1301 (107660 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1470 (126599 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1369 (103682 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1369 (100277 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1329 (147610 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 62, first atom 1469 (154635 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1468 (143321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1339 (117918 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1468 (113791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1339 (100228 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1299 (201668 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1405 (101230 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1470 (100315 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1311 (100678 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1469 (302903 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 89, first atom 1468 (489102 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 90, first atom 1468 (106409 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1468 (159983 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1468 (201542 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1468 (101770 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 1468 (108737 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 112, first atom 1474 (111615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1048 (142285 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1053 (100637 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 9, first atom 4 (350049 -> 100000)
+Warn: 89 atom(s) hit accel clamp on step 10, first atom 554 (367023 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 465 (152627 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 12, first atom 476 (118770 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 13, first atom 554 (296593 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 14, first atom 561 (127059 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 1013 (121003 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 740 (197120 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 982 (183751 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 989 (113557 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 1027 (111325 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1153 (120016 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1275 (185321 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 22, first atom 982 (735929 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 985 (424132 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 989 (124901 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 984 (518497 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 984 (223123 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 984 (381516 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 984 (275733 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 29, first atom 1236 (100067 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 30, first atom 1270 (162979 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1011 (101367 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 32, first atom 982 (219090 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 982 (153117 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1316 (162966 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1325 (227819 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 770 (339279 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 1324 (162735 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1017 (153886 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1187 (105776 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1377 (413963 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1269 (100316 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1187 (102150 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1371 (165425 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1019 (109736 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1378 (107625 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 46, first atom 1380 (146865 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1357 (103920 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 48, first atom 1017 (101430 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 49, first atom 1356 (115925 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 50, first atom 1461 (119506 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1467 (141320 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 52, first atom 1388 (132331 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1465 (266492 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1390 (169136 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1329 (125766 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 56, first atom 1466 (153492 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 1329 (130543 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1390 (167471 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 59, first atom 1329 (164008 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1459 (230681 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 61, first atom 1329 (157134 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 62, first atom 1329 (106191 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1329 (218785 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1016 (139350 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 65, first atom 1016 (497759 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 66, first atom 1006 (100514 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 67, first atom 1006 (148773 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 68, first atom 1005 (343355 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 69, first atom 455 (300502 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 70, first atom 1009 (154880 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 71, first atom 1016 (134495 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 72, first atom 1011 (144798 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 73, first atom 1201 (2055840 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 74, first atom 1017 (244034 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 75, first atom 1201 (838332 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 76, first atom 276 (109769 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 77, first atom 556 (223422 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 78, first atom 351 (125211 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 79, first atom 558 (124159 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 80, first atom 1203 (114711 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 81, first atom 1226 (556464 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 82, first atom 1200 (153628 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 83, first atom 1200 (334466 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 84, first atom 1200 (105311 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 85, first atom 435 (115942 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 86, first atom 1199 (109945 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 87, first atom 1005 (159969 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 88, first atom 1204 (316155 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 89, first atom 1008 (132945 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 90, first atom 1005 (120335 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 91, first atom 569 (177770 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 92, first atom 1038 (132278 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 93, first atom 1038 (127336 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 94, first atom 1038 (135871 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 95, first atom 470 (120405 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 96, first atom 555 (265968 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 97, first atom 1396 (108485 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 98, first atom 959 (257550 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 99, first atom 1228 (113574 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 100, first atom 1228 (123309 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 101, first atom 1223 (187019 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 102, first atom 265 (262344 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 103, first atom 1228 (135145 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 104, first atom 265 (174550 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 105, first atom 50 (208678 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 106, first atom 370 (139408 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 107, first atom 1207 (4136840 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 108, first atom 1211 (117877 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 109, first atom 1203 (274431 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 110, first atom 41 (262007 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 111, first atom 1221 (339853 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 112, first atom 915 (123582 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 113, first atom 1030 (166366 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 114, first atom 1192 (565191 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 115, first atom 1004 (132335 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 116, first atom 1008 (295306 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 117, first atom 1010 (4128575 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 118, first atom 37 (204291 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 119, first atom 973 (299618 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 120, first atom 1012 (107704 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 121, first atom 1009 (143253 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 122, first atom 1008 (208233 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 123, first atom 1001 (147604 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 124, first atom 1001 (215032 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 125, first atom 1001 (271583 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 126, first atom 864 (310342 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 127, first atom 1001 (106648 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 128, first atom 982 (104938 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 129, first atom 35 (147612 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 130, first atom 3 (262076 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 131, first atom 982 (111980 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 132, first atom 170 (203156 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 133, first atom 984 (401811 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 134, first atom 36 (148231 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 135, first atom 123 (251361 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 136, first atom 159 (122455 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 137, first atom 130 (256889 -> 100000)
+Warn: 100 atom(s) hit accel clamp on step 138, first atom 143 (262926 -> 100000)
+Warn: 107 atom(s) hit accel clamp on step 139, first atom 27 (105961 -> 100000)
+Warn: 121 atom(s) hit accel clamp on step 140, first atom 37 (159776 -> 100000)
+Warn: 127 atom(s) hit accel clamp on step 141, first atom 40 (174467 -> 100000)
+Warn: 122 atom(s) hit accel clamp on step 142, first atom 27 (174746 -> 100000)
+Warn: 153 atom(s) hit accel clamp on step 143, first atom 0 (442702 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 144, first atom 3 (139093 -> 100000)
+Warn: 173 atom(s) hit accel clamp on step 145, first atom 34 (140019 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 146, first atom 4 (142308 -> 100000)
+Warn: 208 atom(s) hit accel clamp on step 147, first atom 74 (117679 -> 100000)
+Warn: 259 atom(s) hit accel clamp on step 148, first atom 7 (155683 -> 100000)
+Warn: 302 atom(s) hit accel clamp on step 149, first atom 9 (224071 -> 100000)
+Warn: 309 atom(s) hit accel clamp on step 150, first atom 3 (143462 -> 100000)
+Warn: 357 atom(s) hit accel clamp on step 151, first atom 8 (127445 -> 100000)
+Warn: 405 atom(s) hit accel clamp on step 152, first atom 2 (127728 -> 100000)
+Warn: 392 atom(s) hit accel clamp on step 153, first atom 3 (153078 -> 100000)
+Warn: 433 atom(s) hit accel clamp on step 154, first atom 4 (278875 -> 100000)
+Warn: 472 atom(s) hit accel clamp on step 155, first atom 4 (188036 -> 100000)
+Warn: 537 atom(s) hit accel clamp on step 156, first atom 2 (157813 -> 100000)
+Warn: 572 atom(s) hit accel clamp on step 157, first atom 2 (312174 -> 100000)
+Warn: 611 atom(s) hit accel clamp on step 158, first atom 32 (145750 -> 100000)
+Warn: 695 atom(s) hit accel clamp on step 159, first atom 1 (339063 -> 100000)
+Warn: 727 atom(s) hit accel clamp on step 160, first atom 16 (222999 -> 100000)
+Warn: 798 atom(s) hit accel clamp on step 161, first atom 10 (140334 -> 100000)
+Warn: 817 atom(s) hit accel clamp on step 162, first atom 10 (281987 -> 100000)
+Warn: 917 atom(s) hit accel clamp on step 163, first atom 1 (104788 -> 100000)
+Warn: 965 atom(s) hit accel clamp on step 164, first atom 1 (347042 -> 100000)
+Warn: 1002 atom(s) hit accel clamp on step 165, first atom 3 (120920 -> 100000)
+Warn: 1073 atom(s) hit accel clamp on step 166, first atom 1 (357170 -> 100000)
+Warn: 1073 atom(s) hit accel clamp on step 167, first atom 1 (115119 -> 100000)
+Warn: 1155 atom(s) hit accel clamp on step 168, first atom 0 (128873 -> 100000)
+Warn: 1219 atom(s) hit accel clamp on step 169, first atom 1 (125841 -> 100000)
+Warn: 1211 atom(s) hit accel clamp on step 170, first atom 0 (311626 -> 100000)
+Warn: 1246 atom(s) hit accel clamp on step 171, first atom 1 (317183 -> 100000)
+Warn: 1273 atom(s) hit accel clamp on step 172, first atom 1 (149686 -> 100000)
+Warn: 1286 atom(s) hit accel clamp on step 173, first atom 1 (177452 -> 100000)
+Warn: 1294 atom(s) hit accel clamp on step 174, first atom 0 (249210 -> 100000)
+Warn: 1283 atom(s) hit accel clamp on step 175, first atom 1 (276007 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.39 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5653 / 5712 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41686 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1014 (118954 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1389 (104462 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1389 (122871 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.37 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5651 / 5711 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41324 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.35 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5651 / 5711 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41690 ms
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 1056 (146819 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1394 (132789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1229 (114278 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 1404 (178591 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1745 (113390 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1745 (236084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1745 (116004 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1758 (137830 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 12, first atom 1745 (108031 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1758 (125761 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1745 (116976 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 171.37 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5651 / 5711 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41533 ms
+Initializing solvent molecules...
+Solvent-free vol: 171.37 Cell vol: 195.53 (ų / 1,000). Dims: 61.130104:.2 x 53.93 x 59.31 Å
+Added 5651 / 5711 solvent mols in 355 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41662 ms
+Warn: 200 atom(s) hit accel clamp on step 8, first atom 4 (333202 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 9, first atom 557 (364693 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 10, first atom 468 (107682 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 11, first atom 570 (151660 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 12, first atom 450 (154061 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 13, first atom 377 (114036 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 559 (110475 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 15, first atom 743 (222345 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 1012 (116314 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 984 (133677 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 18, first atom 982 (184868 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 989 (182784 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 989 (103452 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1383 (117923 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 982 (130038 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 23, first atom 984 (865192 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 24, first atom 984 (379179 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 985 (124326 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 985 (131506 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 27, first atom 1159 (111828 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 985 (321650 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1292 (116673 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1227 (110359 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1280 (179656 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 32, first atom 1280 (136170 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 33, first atom 1280 (181044 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1468 (815326 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1194 (105629 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 760 (115890 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 37, first atom 1290 (103548 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1377 (193437 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1377 (256676 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1377 (123903 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1327 (125532 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1382 (111099 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1293 (135151 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 44, first atom 1293 (101622 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1464 (244769 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1464 (222888 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1460 (190531 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1277 (110873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1363 (124146 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1460 (182973 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1466 (135228 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1629 (105404 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 54, first atom 1382 (137554 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1594 (126108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1644 (159690 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1377 (103079 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1645 (203836 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1417 (117231 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1315 (114458 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1315 (122279 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1472 (281825 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 64, first atom 1296 (108459 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1469 (100521 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1464 (129737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1466 (115988 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1472 (125483 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.46 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5281 solvent mols in 330 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39124 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1011 (175797 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1192 (110714 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.43 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5237 / 5280 solvent mols in 314 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39134 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.43 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5237 / 5280 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37503 ms
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 1013 (268995 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 1, first atom 1340 (356433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1340 (164149 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1340 (248304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1340 (118214 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1755 (109061 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1755 (104279 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1755 (113617 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.45 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5237 / 5281 solvent mols in 297 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36990 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.45 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5237 / 5281 solvent mols in 287 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34577 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1016 (126217 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 5, first atom 4 (348762 -> 100000)
+Warn: 91 atom(s) hit accel clamp on step 6, first atom 557 (363024 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 7, first atom 468 (115543 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 8, first atom 479 (115065 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 9, first atom 1016 (157972 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 10, first atom 765 (297014 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 988 (148733 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 743 (308754 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 992 (186592 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 1250 (106145 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 989 (117782 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1244 (104228 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 775 (144945 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 990 (106710 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 988 (109335 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 992 (201615 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 761 (148989 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 1284 (199857 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 1289 (377866 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 986 (104974 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1296 (210195 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 568 (176859 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1296 (128753 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1334 (102266 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1387 (167897 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1412 (120942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1389 (109455 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1284 (104017 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1374 (382430 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1659 (109614 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1469 (111539 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1647 (258559 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1473 (172965 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 39, first atom 1456 (131753 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1390 (100049 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1650 (126757 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1371 (105313 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 43, first atom 1395 (183022 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1412 (110204 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1386 (232178 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1386 (118764 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1458 (104058 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1334 (134521 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1648 (113528 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1364 (108128 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1648 (360839 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1323 (115124 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1330 (107762 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1287 (112044 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1364 (108746 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1385 (105058 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1396 (213440 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1649 (177090 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1649 (119526 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1328 (127432 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1719 (107049 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 66, first atom 839 (116091 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 67, first atom 1665 (117346 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1717 (102269 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1648 (134779 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1648 (126252 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1669 (164018 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 72, first atom 1669 (104233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1463 (563393 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 74, first atom 677 (167838 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 75, first atom 343 (187747 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 76, first atom 1288 (2075907 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 77, first atom 1288 (160230 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 78, first atom 1285 (263113 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 79, first atom 1289 (120487 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 80, first atom 1668 (120993 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 81, first atom 1463 (295279 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 82, first atom 1290 (149900 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 83, first atom 980 (185147 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 84, first atom 1119 (122278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1119 (762874 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 86, first atom 1119 (220619 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 87, first atom 1285 (155850 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 88, first atom 1294 (116487 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 89, first atom 851 (147520 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 90, first atom 1119 (101094 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 91, first atom 1132 (111747 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 92, first atom 176 (173956 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 93, first atom 9 (261884 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 94, first atom 174 (144204 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 95, first atom 568 (349712 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 96, first atom 1075 (896786 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 97, first atom 1075 (119495 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 98, first atom 175 (115040 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 99, first atom 770 (230435 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 100, first atom 1149 (110277 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 101, first atom 1150 (138221 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 102, first atom 1150 (148215 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 103, first atom 1109 (193178 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 104, first atom 1109 (214506 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 105, first atom 1119 (125013 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 106, first atom 1101 (117796 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 107, first atom 1145 (148618 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 108, first atom 1108 (314591 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 109, first atom 994 (109933 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 110, first atom 133 (124612 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 111, first atom 1 (113865 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 112, first atom 987 (169989 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 113, first atom 249 (258737 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 114, first atom 987 (315996 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 115, first atom 997 (138029 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 116, first atom 996 (109524 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 117, first atom 248 (327209 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 118, first atom 996 (156928 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 119, first atom 89 (129887 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 120, first atom 78 (251691 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 121, first atom 204 (348784 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 122, first atom 210 (348828 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 123, first atom 785 (354673 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 124, first atom 778 (116358 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 125, first atom 482 (349823 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 126, first atom 436 (146445 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 127, first atom 64 (258257 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 128, first atom 131 (122054 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 129, first atom 99 (301882 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 130, first atom 56 (123383 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 131, first atom 184 (116328 -> 100000)
+Warn: 103 atom(s) hit accel clamp on step 132, first atom 161 (262501 -> 100000)
+Warn: 108 atom(s) hit accel clamp on step 133, first atom 34 (162949 -> 100000)
+Warn: 121 atom(s) hit accel clamp on step 134, first atom 385 (141403 -> 100000)
+Warn: 132 atom(s) hit accel clamp on step 135, first atom 341 (349004 -> 100000)
+Warn: 135 atom(s) hit accel clamp on step 136, first atom 107 (297248 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 137, first atom 43 (111688 -> 100000)
+Warn: 150 atom(s) hit accel clamp on step 138, first atom 43 (141607 -> 100000)
+Warn: 184 atom(s) hit accel clamp on step 139, first atom 312 (340022 -> 100000)
+Warn: 180 atom(s) hit accel clamp on step 140, first atom 126 (117421 -> 100000)
+Warn: 189 atom(s) hit accel clamp on step 141, first atom 186 (171537 -> 100000)
+Warn: 203 atom(s) hit accel clamp on step 142, first atom 131 (116957 -> 100000)
+Warn: 228 atom(s) hit accel clamp on step 143, first atom 37 (123480 -> 100000)
+Warn: 245 atom(s) hit accel clamp on step 144, first atom 4 (249336 -> 100000)
+Warn: 249 atom(s) hit accel clamp on step 145, first atom 64 (259224 -> 100000)
+Warn: 269 atom(s) hit accel clamp on step 146, first atom 41 (270130 -> 100000)
+Warn: 283 atom(s) hit accel clamp on step 147, first atom 41 (287392 -> 100000)
+Warn: 289 atom(s) hit accel clamp on step 148, first atom 4 (148787 -> 100000)
+Warn: 320 atom(s) hit accel clamp on step 149, first atom 34 (135272 -> 100000)
+Warn: 353 atom(s) hit accel clamp on step 150, first atom 99 (253174 -> 100000)
+Warn: 339 atom(s) hit accel clamp on step 151, first atom 84 (301077 -> 100000)
+Warn: 400 atom(s) hit accel clamp on step 152, first atom 77 (170394 -> 100000)
+Warn: 419 atom(s) hit accel clamp on step 153, first atom 10 (117575 -> 100000)
+Warn: 449 atom(s) hit accel clamp on step 154, first atom 2 (343840 -> 100000)
+Warn: 463 atom(s) hit accel clamp on step 155, first atom 10 (188403 -> 100000)
+Warn: 502 atom(s) hit accel clamp on step 156, first atom 2 (162530 -> 100000)
+Warn: 524 atom(s) hit accel clamp on step 157, first atom 5 (132632 -> 100000)
+Warn: 572 atom(s) hit accel clamp on step 158, first atom 44 (297786 -> 100000)
+Warn: 607 atom(s) hit accel clamp on step 159, first atom 0 (240686 -> 100000)
+Warn: 686 atom(s) hit accel clamp on step 160, first atom 7 (135140 -> 100000)
+Warn: 761 atom(s) hit accel clamp on step 161, first atom 5 (151029 -> 100000)
+Warn: 799 atom(s) hit accel clamp on step 162, first atom 7 (101628 -> 100000)
+Warn: 803 atom(s) hit accel clamp on step 163, first atom 4 (390926 -> 100000)
+Warn: 889 atom(s) hit accel clamp on step 164, first atom 3 (199858 -> 100000)
+Warn: 913 atom(s) hit accel clamp on step 165, first atom 2 (153296 -> 100000)
+Warn: 946 atom(s) hit accel clamp on step 166, first atom 1 (115259 -> 100000)
+Warn: 1033 atom(s) hit accel clamp on step 167, first atom 0 (294242 -> 100000)
+Warn: 1040 atom(s) hit accel clamp on step 168, first atom 4 (375691 -> 100000)
+Warn: 1056 atom(s) hit accel clamp on step 169, first atom 0 (263056 -> 100000)
+Warn: 1132 atom(s) hit accel clamp on step 170, first atom 1 (163109 -> 100000)
+Warn: 1181 atom(s) hit accel clamp on step 171, first atom 1 (396115 -> 100000)
+Warn: 1175 atom(s) hit accel clamp on step 172, first atom 1 (248296 -> 100000)
+Warn: 1188 atom(s) hit accel clamp on step 173, first atom 1 (178404 -> 100000)
+Warn: 1287 atom(s) hit accel clamp on step 174, first atom 0 (244048 -> 100000)
+Warn: 1258 atom(s) hit accel clamp on step 175, first atom 0 (114944 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1013 (239239 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1200 (121715 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1742 (101171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1340 (134815 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1755 (108845 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.43 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5237 / 5280 solvent mols in 286 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34557 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.43 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5237 / 5280 solvent mols in 289 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34099 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1050 (224362 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1059 (108592 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 6, first atom 4 (349020 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 7, first atom 554 (364709 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 8, first atom 465 (114499 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 9, first atom 567 (148725 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 1010 (296876 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 1008 (105294 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 762 (280910 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 986 (100141 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 505 (118370 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 758 (106395 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 16, first atom 1017 (155444 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1234 (200482 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 459 (144846 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1112 (246975 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 982 (226660 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 979 (131352 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 982 (104782 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 23, first atom 575 (143981 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1274 (101029 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1154 (106368 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 26, first atom 759 (137205 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 27, first atom 759 (126488 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 28, first atom 1286 (198663 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1154 (110660 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1367 (136283 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1006 (112604 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1475 (111635 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1325 (107694 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1014 (105056 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1370 (330418 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1459 (149964 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1382 (131093 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1642 (129577 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1014 (129288 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1010 (177646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1345 (106103 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1382 (114456 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1014 (100575 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1322 (111632 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1642 (718592 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1365 (103489 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1460 (167689 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 48, first atom 1356 (103743 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1323 (120950 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1404 (161806 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1641 (301524 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1365 (107170 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1446 (105915 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1346 (118876 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1378 (127243 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1641 (423435 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 57, first atom 1356 (108975 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1642 (2101056 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 59, first atom 1274 (177803 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1382 (142862 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1641 (172851 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1641 (181882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1642 (119124 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1641 (327782 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1641 (372198 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1523 (110077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1637 (261843 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1380 (102558 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1404 (121583 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1644 (140022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 95, first atom 1356 (103264 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 114, first atom 1639 (150958 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.64 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 289 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34047 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1008 (155980 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1064 (100094 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 313 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38842 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.61 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5286 solvent mols in 311 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38996 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 1009 (155890 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1009 (109757 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1216 (140169 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1330 (160596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1732 (170258 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 305 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39118 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39266 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1010 (305467 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1010 (109828 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1326 (167773 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1010 (103019 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39245 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1010 (193896 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1067 (102295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1456 (182402 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 3, first atom 1010 (113114 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1725 (119675 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1326 (219203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1738 (110913 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1387 (115759 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5286 solvent mols in 310 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39345 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1008 (262426 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1184 (106085 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1447 (104019 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1008 (124620 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 1008 (103789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1446 (104388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1721 (100225 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 315 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39198 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1010 (197479 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1328 (203239 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1328 (234667 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1328 (106331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1740 (100737 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 323 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39222 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1010 (213235 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1188 (145582 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1725 (120135 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1326 (140198 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1738 (105758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1738 (118822 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39295 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 980 (142594 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1067 (115257 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 312 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39497 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1010 (157424 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1067 (126981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1010 (107770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1725 (148447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1326 (122394 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1357 (102931 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5286 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39003 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1008 (241770 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1395 (141658 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1008 (119622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1008 (119861 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1010 (126753 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1189 (137551 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 337 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39837 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1008 (228596 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1184 (110303 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1008 (107376 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1708 (104801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1708 (111244 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1708 (115053 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39318 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1010 (180723 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1188 (100556 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1326 (149324 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1725 (111821 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1725 (110638 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1326 (145507 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1326 (100284 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 303 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36588 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 297 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36933 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1008 (291992 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1064 (123907 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1008 (117388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1008 (100227 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1008 (130223 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.61 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5286 solvent mols in 294 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37171 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 979 (3539748 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 1, first atom 979 (162102 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1236 (409827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1236 (850054 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1236 (223092 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 981 (474140 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 7, first atom 981 (905791 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 981 (156382 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 981 (305637 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 981 (110779 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1234 (125035 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 285 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34514 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 1009 (199491 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1009 (126776 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1216 (172748 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1318 (138192 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1320 (107851 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 284 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34204 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 285 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34439 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 980 (162831 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1064 (148943 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1446 (306576 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1322 (148332 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1008 (197014 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1064 (173924 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1008 (116615 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1008 (119880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1322 (123335 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 283 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34691 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1007 (110708 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1322 (383043 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1382 (106233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1322 (215392 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1322 (117441 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1008 (106069 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1708 (133032 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 288 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34238 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 286 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 34730 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1008 (320492 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1008 (137016 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1708 (112868 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1007 (101291 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1184 (127396 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 283 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 33930 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 309 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38800 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1008 (110021 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1382 (1393050 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1322 (152095 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 1010 (145183 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1188 (116675 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1725 (174668 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 13, first atom 1738 (129009 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 158.63 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5241 / 5287 solvent mols in 316 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39110 ms
+Initializing solvent molecules...
+Solvent-free vol: 158.62 Cell vol: 182.45 (ų / 1,000). Dims: 57.886234:.2 x 53.93 x 58.44 Å
+Added 5239 / 5287 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39647 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 1007 (125429 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1184 (107801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1382 (120261 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1008 (106786 -> 100000)
+=== [n10] 6qqe RL done  Wed Aug 19 20:07:02 CST 2026 ===
+=== [n10] 8d8f RL start Wed Aug 19 20:07:02 CST 2026 ===
+Initializing solvent molecules...
+Solvent-free vol: 177.40 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 397 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42537 ms
+Warn: 32 atom(s) hit accel clamp on step 0, first atom 364 (177774 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 1, first atom 1082 (171943 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1339 (104719 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1334 (107876 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 4, first atom 1334 (114118 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 5, first atom 1334 (183740 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1338 (303052 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 7, first atom 1359 (1103113 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 8, first atom 1334 (209533 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 9, first atom 1334 (105514 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 10, first atom 1334 (221834 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1334 (217780 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 12, first atom 1334 (339453 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 13, first atom 1334 (293493 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1334 (324721 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1365 (112641 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.40 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 361 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41981 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1043 (199584 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1043 (110811 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.42 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5787 / 5913 solvent mols in 379 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41627 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1042 (198131 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1042 (117831 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1799 (137421 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.40 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41772 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.40 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5912 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41925 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1629 (358738 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1629 (169917 -> 100000)
+Warn: 149 atom(s) hit accel clamp on step 6, first atom 304 (346471 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 7, first atom 1002 (137654 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 8, first atom 460 (128983 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 1104 (201373 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1006 (101871 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 915 (162456 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1040 (260704 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 1180 (150207 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1284 (124964 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1290 (154351 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1293 (114890 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1317 (124330 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1408 (280166 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1426 (128465 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1323 (100826 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1203 (152899 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1290 (111983 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1310 (401256 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1340 (125709 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1323 (101150 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1791 (175065 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1403 (108947 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1427 (118854 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1433 (124221 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1002 (209958 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1423 (252635 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1422 (132215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1284 (130223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1847 (119975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1649 (103997 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 1, first atom 60 (103502 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 1002 (224063 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 3, first atom 455 (174299 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 4, first atom 464 (268727 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 5, first atom 1068 (129501 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 6, first atom 1025 (110449 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 7, first atom 1004 (191261 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 484 (122043 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1040 (121236 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 1284 (113904 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 1201 (136186 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1311 (108691 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1265 (110145 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1003 (129842 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1411 (168034 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 468 (148033 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1203 (102970 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1290 (115020 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 465 (131083 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1428 (380781 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1285 (141457 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1421 (529296 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1198 (117629 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1306 (182803 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1043 (110471 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1046 (156016 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1411 (223946 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1428 (353948 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1199 (115495 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1427 (198064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1427 (121035 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1427 (193761 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1411 (127472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1411 (221145 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1422 (102060 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1430 (154920 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1422 (103867 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1421 (223637 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1424 (122222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1124 (141406 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1124 (103571 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1430 (446696 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1430 (103654 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1428 (1866243 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1427 (104583 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1427 (150272 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1429 (134362 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1423 (110933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1084 (244743 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 3, first atom 304 (346598 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 4, first atom 1044 (217156 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 455 (173720 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 6, first atom 464 (105712 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 1069 (136539 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 1041 (110361 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1041 (387260 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 10, first atom 1266 (142734 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 11, first atom 1444 (639862 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1285 (175136 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1202 (154616 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1287 (102042 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1409 (323930 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1003 (134276 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1430 (174509 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1204 (154599 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1200 (155652 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1199 (200454 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1199 (137473 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1349 (102267 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1286 (152301 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1286 (112033 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1203 (101158 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1307 (165281 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1311 (103060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1429 (104069 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1311 (115977 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1430 (131186 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1043 (103217 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1287 (125449 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1422 (106726 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1428 (170522 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1422 (109010 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1422 (445309 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1428 (202530 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1428 (149815 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1422 (104994 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1428 (225375 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1408 (198874 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1426 (125077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1408 (144683 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1286 (172018 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1431 (159127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1429 (103275 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1429 (115272 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1629 (359847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1629 (171229 -> 100000)
+Warn: 150 atom(s) hit accel clamp on step 6, first atom 60 (101811 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1002 (163754 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 455 (166158 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 1068 (138730 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 1006 (116230 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 914 (105528 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1040 (304067 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1180 (149870 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1284 (140975 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1290 (315113 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1201 (128528 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1408 (136498 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1317 (164179 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1434 (128016 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1202 (104566 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1403 (124359 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1422 (179641 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1339 (115927 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1339 (113552 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1286 (110700 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1323 (273183 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1286 (126706 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1410 (119800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1427 (102031 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1317 (131325 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1428 (190164 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1317 (172908 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1849 (552197 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1849 (260065 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1428 (144086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1291 (193427 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1285 (127443 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1850 (130438 -> 100000)
+Warn: 157 atom(s) hit accel clamp on step 11, first atom 111 (262510 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 12, first atom 1027 (113361 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 1182 (158298 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 1046 (178522 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 1046 (128550 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 1046 (238165 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1042 (271920 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1267 (111172 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1042 (103991 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1319 (141925 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1325 (163306 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1361 (181574 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1361 (133798 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1368 (125265 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1359 (157509 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1824 (102630 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1201 (108640 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1128 (104429 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1428 (122299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1325 (190940 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1325 (197143 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1126 (102597 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1200 (116510 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1824 (138935 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1325 (100634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1337 (107166 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1315 (111521 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1044 (105479 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1363 (182173 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1008 (108398 -> 100000)
+Warn: 148 atom(s) hit accel clamp on step 10, first atom 111 (262660 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 11, first atom 1049 (133001 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 1186 (129517 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 1110 (114684 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 1050 (134426 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 15, first atom 110 (146015 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1046 (262415 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1311 (142907 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1274 (119498 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1354 (132573 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1282 (127802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1819 (242689 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1209 (194186 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1209 (164784 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1123 (115532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1910 (120374 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1130 (156229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1123 (106668 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1437 (106181 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1356 (115521 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1124 (120166 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1478 (107129 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1792 (116029 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1444 (109773 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1316 (105225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1316 (106182 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1130 (102563 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1860 (101974 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1629 (358385 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1629 (171033 -> 100000)
+Warn: 148 atom(s) hit accel clamp on step 6, first atom 304 (346352 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 7, first atom 1002 (155642 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 8, first atom 455 (129194 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 1068 (121072 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 1006 (130018 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 914 (122007 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1040 (246325 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1180 (151085 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1284 (108995 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1284 (104154 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1317 (110647 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1323 (126325 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1068 (100187 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1368 (160334 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1428 (109602 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1323 (108287 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1290 (199191 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1290 (235113 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1354 (123184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1285 (125895 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1293 (104760 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1306 (160150 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1424 (127735 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1310 (122161 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1046 (101883 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1291 (115133 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1422 (101175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1002 (121672 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1427 (113115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1354 (107649 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.41 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5788 / 5913 solvent mols in 337 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37078 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1082 (105096 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1639 (103367 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.39 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5912 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42083 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.38 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5912 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42086 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1084 (128414 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1723 (109587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1817 (125597 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1830 (110038 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.38 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5912 solvent mols in 380 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42019 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1742 (1490358 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 1, first atom 60 (105370 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 2, first atom 1000 (293601 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 3, first atom 455 (174300 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 4, first atom 464 (265745 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 5, first atom 1067 (144351 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 6, first atom 1023 (108505 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 1000 (118530 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 8, first atom 1000 (100698 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1012 (100648 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 1285 (192282 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1201 (194931 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1311 (142656 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1012 (101303 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1003 (126504 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1287 (112040 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1012 (106588 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1412 (114625 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1331 (111525 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1356 (148486 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1044 (108677 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1368 (108384 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1286 (101604 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1368 (114962 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1307 (116734 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1406 (101790 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1673 (128658 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1430 (103984 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1285 (100332 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1287 (126700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1431 (135380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1426 (101034 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1356 (123670 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1427 (544369 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1427 (116560 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1430 (154203 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1430 (110687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1796 (100288 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1331 (131187 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1431 (103631 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1428 (163889 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 1, first atom 60 (104341 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 1003 (324034 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 3, first atom 455 (174599 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 4, first atom 464 (238737 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 5, first atom 1070 (123839 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 1026 (104540 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 7, first atom 1003 (106965 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 8, first atom 1003 (105812 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 1015 (108763 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1288 (171273 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1204 (173151 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1015 (119347 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1015 (129559 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1355 (130650 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1005 (226420 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1205 (112904 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1415 (119160 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1359 (166210 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1373 (102959 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1168 (100145 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1289 (125760 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1201 (180163 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1205 (218282 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1312 (100208 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1359 (115794 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1427 (112321 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1427 (103423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1434 (131634 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1433 (109528 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1288 (116056 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1412 (105555 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1428 (137621 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1433 (142332 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1438 (101608 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1438 (113615 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1433 (283992 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1433 (116458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1427 (207865 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1434 (788262 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1434 (291790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1291 (107740 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1449 (526660 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1427 (292002 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1438 (275079 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1427 (119455 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1434 (112690 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1437 (113078 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1086 (172875 -> 100000)
+Warn: 164 atom(s) hit accel clamp on step 3, first atom 304 (346320 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 4, first atom 1045 (172229 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 455 (174127 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 6, first atom 464 (170634 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 1269 (112096 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 1044 (123132 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1042 (227873 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 1322 (107392 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 11, first atom 1289 (100945 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 1289 (218789 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1205 (127109 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1291 (143130 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1410 (174133 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1004 (140064 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1004 (112188 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1206 (157441 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1203 (102434 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1295 (168520 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1353 (104124 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1435 (464639 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1290 (121294 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1353 (114386 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1206 (131862 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1311 (141376 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1353 (108537 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1430 (186247 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1436 (112041 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1464 (104372 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1290 (101110 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1044 (181538 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1430 (128587 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1433 (222338 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1433 (256235 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1412 (117191 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1431 (146494 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1431 (201995 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1450 (107784 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1411 (152739 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1289 (103135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1435 (197074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1428 (167955 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1432 (116878 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1434 (200466 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1428 (335867 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.48 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5788 / 5915 solvent mols in 386 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42435 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1080 (225078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1080 (113332 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.46 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5914 solvent mols in 371 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42258 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.45 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5914 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42590 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1042 (178113 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.46 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5914 solvent mols in 383 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43105 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.46 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5791 / 5914 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41432 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1644 (150468 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 2, first atom 60 (105526 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 3, first atom 1042 (195805 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 4, first atom 455 (174301 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 5, first atom 468 (120229 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 6, first atom 1067 (178490 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 1041 (178457 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 8, first atom 1001 (141008 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1264 (113928 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 10, first atom 1283 (103347 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1283 (261823 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1200 (184744 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1285 (117236 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 1407 (426122 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 1001 (113875 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1283 (100677 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1201 (177435 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1198 (143575 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1197 (192847 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1195 (253717 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1309 (157303 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1284 (147677 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1423 (104961 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1123 (119585 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1123 (102665 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1432 (173361 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1296 (119233 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1041 (151810 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1285 (197544 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1426 (196736 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1348 (221407 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1041 (118927 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1432 (101744 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1429 (148310 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1425 (132985 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1285 (120043 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1428 (113948 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1409 (118772 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1431 (118379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1426 (147970 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1083 (191601 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1646 (126637 -> 100000)
+Warn: 148 atom(s) hit accel clamp on step 7, first atom 304 (346483 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 8, first atom 1002 (165553 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 9, first atom 460 (128203 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 340 (101335 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1002 (490816 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 1002 (231914 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1040 (164203 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1291 (136591 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1204 (160808 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1293 (160968 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1323 (133979 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1362 (101640 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 19, first atom 1408 (138778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1426 (105034 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1290 (115463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1862 (102699 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1199 (113513 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1290 (135761 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1198 (101026 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1434 (117575 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1323 (228806 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1323 (169579 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1338 (109289 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1306 (225309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1426 (121225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1323 (131024 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1317 (125122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1422 (111825 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1427 (167397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1402 (104307 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1846 (101440 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1427 (113813 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1422 (204914 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1422 (138429 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1427 (157298 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1078 (166999 -> 100000)
+Warn: 162 atom(s) hit accel clamp on step 9, first atom 110 (262411 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 10, first atom 999 (257892 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 999 (200450 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 1285 (100225 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 1260 (200823 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 109 (186811 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1000 (217525 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1000 (107616 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1199 (115688 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 999 (112240 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1112 (108629 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1119 (133454 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1119 (308169 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1815 (102501 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1363 (160808 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 999 (266658 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1119 (211433 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1193 (231680 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1193 (179468 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1411 (178322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1802 (111487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1122 (116132 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1285 (192233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1308 (113089 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1429 (114841 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1914 (106368 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1119 (131196 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1119 (143582 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1119 (153122 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1119 (153545 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1819 (100192 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1641 (113322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1641 (101646 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1113 (149757 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1076 (306586 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1076 (161010 -> 100000)
+Warn: 147 atom(s) hit accel clamp on step 6, first atom 111 (262938 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 7, first atom 1041 (188649 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 455 (119797 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 1071 (161560 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 1042 (116233 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 1178 (145929 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 12, first atom 1038 (131653 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1178 (107975 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 1282 (135111 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1263 (107195 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1282 (116425 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1357 (101681 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1288 (136582 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1406 (128585 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1424 (195952 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1282 (128204 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1124 (172290 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1288 (113373 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1122 (238636 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1284 (129766 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1284 (110775 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1201 (109677 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1295 (117100 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1304 (108579 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1426 (102242 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1040 (167700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1295 (102408 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1283 (129874 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1040 (128959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1040 (107458 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1040 (119434 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1040 (103303 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1283 (111693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1304 (376991 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1040 (177199 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1420 (101751 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1420 (117537 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1083 (216712 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1646 (125445 -> 100000)
+Warn: 146 atom(s) hit accel clamp on step 6, first atom 304 (346646 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1002 (221589 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 455 (113631 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 1297 (131566 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 1006 (118966 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1114 (248053 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1040 (203782 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1180 (108438 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 1284 (113475 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1265 (118608 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1339 (113151 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1366 (121964 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1408 (316138 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1366 (112775 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1003 (106686 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1203 (102079 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1203 (123677 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1290 (336908 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1913 (121989 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1293 (142044 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1359 (107534 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1285 (116382 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1428 (114903 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1284 (210913 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1427 (134933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1427 (106529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1427 (252421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1350 (121185 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1427 (216015 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1427 (240222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1427 (104321 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1422 (153946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1427 (139351 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.46 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5789 / 5914 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42353 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1042 (108955 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.44 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5914 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42400 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.42 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5913 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42670 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1083 (104405 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.44 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5914 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42122 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.44 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5914 solvent mols in 373 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42792 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1064 (107580 -> 100000)
+Warn: 161 atom(s) hit accel clamp on step 14, first atom 110 (262389 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 15, first atom 1000 (709538 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 16, first atom 310 (176252 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 981 (116502 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 18, first atom 1261 (202255 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 1110 (105600 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1301 (267713 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 1261 (129585 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1293 (114236 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1423 (242202 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1197 (157371 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1286 (121893 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1428 (138551 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1287 (244560 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 303 (185206 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 1122 (177502 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1280 (218147 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1280 (172840 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1280 (332831 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1908 (103346 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1286 (163642 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1287 (111906 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1287 (142445 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1287 (144899 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1424 (212722 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1120 (169345 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1294 (129628 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1113 (121884 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1661 (104579 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1346 (104890 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1288 (109940 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1425 (101164 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1816 (103646 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1287 (2064342 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1288 (146479 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1287 (177840 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1287 (164862 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1423 (117453 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1423 (111893 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1287 (139799 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1084 (120237 -> 100000)
+Warn: 151 atom(s) hit accel clamp on step 8, first atom 304 (346398 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 9, first atom 1003 (812757 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 10, first atom 460 (128863 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 1007 (118766 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 1266 (167341 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 13, first atom 363 (114417 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1041 (611550 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1041 (101692 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1041 (316824 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1285 (165495 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1202 (120815 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1007 (108282 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1009 (108571 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1359 (119653 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1039 (129832 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1204 (129544 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1287 (112101 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1340 (121893 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1338 (122926 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1004 (342178 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1291 (135640 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1341 (183338 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1787 (105712 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1403 (104222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1351 (108965 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1292 (166443 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1410 (118887 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1356 (117132 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1339 (121085 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1423 (140780 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1004 (108939 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1846 (115009 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1007 (104793 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1776 (117522 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1285 (199232 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 718 (1533566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1652 (114365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1656 (115477 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 5, first atom 304 (346550 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 6, first atom 1044 (178703 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 455 (145582 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 8, first atom 1306 (107055 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 1045 (122777 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 363 (128999 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 363 (107814 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1041 (184890 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1041 (113992 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1291 (204702 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1277 (103640 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1427 (203428 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1409 (120961 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1314 (102239 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1340 (192908 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1204 (153399 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1199 (127295 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1291 (203851 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1339 (165196 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1339 (387785 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1339 (129400 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1199 (109302 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1341 (209259 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1311 (105308 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1292 (174709 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1337 (247286 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1337 (125630 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1342 (141960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1342 (215483 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1340 (359134 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1340 (375775 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1409 (121787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1342 (270397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1342 (112909 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1338 (660376 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1338 (349723 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1339 (168040 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1342 (112397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1342 (107422 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1339 (167916 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1337 (231502 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1285 (106029 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1349 (119545 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1349 (110824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1341 (101960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1360 (116803 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1055 (110205 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1236 (121852 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 15, first atom 114 (262219 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 16, first atom 1004 (1588466 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 17, first atom 314 (176080 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 18, first atom 314 (153613 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 19, first atom 1236 (121460 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 20, first atom 3 (110709 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1263 (151428 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 22, first atom 1288 (104136 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1236 (114435 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1236 (170104 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1110 (181960 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1236 (156213 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1236 (110154 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1288 (163402 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1015 (118620 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 1124 (128300 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 315 (137333 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1290 (242009 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1122 (147932 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1282 (101274 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1281 (158482 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 1287 (213812 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1282 (559608 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 1004 (106722 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1282 (123756 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1289 (103266 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1287 (139857 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1287 (392655 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1282 (135729 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1287 (136077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1287 (105694 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1287 (162890 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1288 (367588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1288 (152144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1287 (127806 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1429 (106879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1845 (119521 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1639 (130543 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1282 (100501 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1282 (145780 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1282 (113074 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1295 (113416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1284 (159937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 103, first atom 1282 (121446 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1609 (273534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1648 (109868 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 16, first atom 111 (262173 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 17, first atom 1002 (685813 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 18, first atom 1260 (131698 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 19, first atom 1104 (109493 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 20, first atom 1025 (122424 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 21, first atom 1040 (205219 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 1040 (945937 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 1040 (315364 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1040 (160366 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1040 (343625 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1040 (111722 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1310 (106412 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1408 (342514 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1293 (147894 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1284 (120397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1433 (122582 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1284 (115796 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1112 (109257 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1116 (113948 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1293 (199514 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 1044 (115181 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1286 (271380 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1297 (137242 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1822 (105924 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1297 (126362 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1576 (102614 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1861 (116256 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1427 (105603 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1042 (130543 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1645 (110533 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1309 (115860 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.51 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5790 / 5916 solvent mols in 336 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37408 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1041 (145691 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.49 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5793 / 5915 solvent mols in 338 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39306 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.47 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5793 / 5915 solvent mols in 379 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1946 (120219 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1946 (120016 -> 100000)
+Solvent initialization MD complete in 42902 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1080 (156827 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1080 (106662 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1759 (103087 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.47 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5793 / 5915 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1946 (120219 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1946 (120016 -> 100000)
+Solvent initialization MD complete in 43063 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 681 (1346734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1657 (132367 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1640 (107776 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1626 (586788 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 4, first atom 30 (140603 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 5, first atom 1033 (192779 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 6, first atom 454 (173891 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 1055 (138074 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 8, first atom 1033 (118584 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 1033 (139847 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 1033 (100281 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1055 (157069 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1285 (144642 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1351 (182836 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1312 (109448 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1033 (146692 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1003 (179446 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1003 (153409 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1036 (127132 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1055 (117482 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 454 (137698 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1198 (132655 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1198 (101942 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1341 (103643 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1286 (118579 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1198 (106118 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1311 (130875 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1198 (131677 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1198 (125525 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1430 (191059 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1340 (103539 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1321 (245324 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1911 (123301 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1436 (148419 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1042 (140796 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1055 (125372 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1430 (732234 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1352 (130278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1424 (103966 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1430 (127775 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1430 (140860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1430 (122046 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1430 (107215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1612 (233981 -> 100000)
+Warn: 164 atom(s) hit accel clamp on step 10, first atom 29 (155989 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 11, first atom 1001 (191187 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 454 (172265 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 461 (109691 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 1043 (123510 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 1032 (121451 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 461 (105512 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1290 (218282 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1050 (103662 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1076 (259271 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 1076 (446430 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1034 (102427 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1375 (245077 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1066 (130168 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1076 (138093 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1054 (120861 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1201 (106575 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1198 (102176 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1348 (108539 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1379 (118933 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1198 (123974 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1323 (136793 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1424 (336024 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1198 (120791 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1348 (105355 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1428 (117544 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1041 (119943 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1036 (171589 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1427 (253677 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1455 (176201 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1036 (110859 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1041 (106612 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1041 (172101 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1041 (139838 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1290 (149041 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1051 (257164 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1041 (107634 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1423 (100407 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1348 (120882 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1349 (110090 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1051 (127484 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1051 (129879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1051 (138601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1434 (133109 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1034 (109864 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1235 (130671 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 10, first atom 113 (262475 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 11, first atom 1003 (348800 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 462 (129222 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 1100 (179319 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 1263 (177172 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 15, first atom 1108 (134283 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 1263 (106441 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1366 (146978 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1281 (167090 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1287 (175706 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1287 (145765 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1431 (155663 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1356 (120280 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1366 (118750 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1407 (136748 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1402 (117890 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1004 (166324 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1408 (109933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1337 (111865 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1337 (188738 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1424 (118129 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1442 (138563 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1345 (114667 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1421 (155042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1426 (116577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1426 (159244 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1426 (101117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1426 (428648 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1426 (388588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1782 (161458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1426 (104542 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1404 (163399 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1427 (109530 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1442 (104534 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1082 (218396 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1657 (130902 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 5, first atom 30 (172606 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 6, first atom 1002 (130114 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 7, first atom 454 (173979 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 8, first atom 1055 (136968 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 1033 (108641 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 1033 (148054 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1033 (115342 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1349 (107378 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1285 (150572 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1291 (118914 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1201 (174881 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1033 (135337 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1036 (111176 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1372 (105540 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1002 (206341 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1002 (226854 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1199 (115878 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1291 (100814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1340 (398520 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1340 (591084 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1349 (132922 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1430 (152693 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1341 (154193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1311 (114309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1425 (224509 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1285 (109215 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1041 (118071 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1037 (125577 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1425 (145097 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1430 (174866 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1425 (343001 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1425 (370089 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1430 (151250 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1430 (142614 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1430 (120580 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1430 (115179 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1424 (126140 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1424 (105718 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1414 (205490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1424 (102263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1424 (110636 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1077 (165743 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 1, first atom 30 (107216 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 1002 (222324 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 3, first atom 454 (174354 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 463 (152323 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 5, first atom 1033 (122045 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 1033 (144330 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 7, first atom 1002 (133530 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 8, first atom 1266 (160968 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 1285 (192011 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 1285 (148937 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 1201 (153131 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1266 (134175 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 454 (120990 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1352 (103677 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1424 (218717 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1055 (673270 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1055 (1475506 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1005 (118947 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1166 (101964 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1002 (142306 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1286 (105594 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1198 (150069 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1202 (102227 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1307 (141735 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1425 (449917 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1424 (456426 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1042 (105448 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1053 (125388 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1042 (107755 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1412 (110819 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1042 (109563 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1425 (225747 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1425 (182433 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1801 (105963 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1425 (953220 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1320 (193525 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1320 (251250 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1430 (168568 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1320 (146887 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1425 (109740 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1427 (232720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1425 (138909 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1425 (160851 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1430 (238191 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1431 (146142 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1426 (106248 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1406 (252000 -> 100000)
+Warn: 189 atom(s) hit accel clamp on step 1, first atom 30 (106852 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 1003 (311125 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 3, first atom 454 (174468 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 4, first atom 463 (156018 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 5, first atom 1026 (111551 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 6, first atom 1026 (101832 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 1041 (256439 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 1267 (101167 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 1286 (116629 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1286 (166472 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1056 (293625 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1056 (160245 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 453 (105128 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1353 (100353 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1005 (147505 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1056 (618137 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1003 (203145 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1006 (108869 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1197 (153868 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1047 (109412 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1056 (129993 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1199 (133133 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1769 (111875 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1056 (109257 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1026 (146568 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1292 (131515 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1032 (142700 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1432 (100084 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1053 (124181 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1428 (111441 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1888 (121221 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1426 (113828 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1431 (128147 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1429 (127321 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1431 (232376 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1426 (264169 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1425 (235293 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1428 (144588 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1427 (105692 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1370 (116296 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1432 (116679 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1432 (184310 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1433 (168408 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.51 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5789 / 5916 solvent mols in 386 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43017 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1043 (136360 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.50 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5916 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39821 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.48 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5915 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40113 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1201 (246645 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.50 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5916 solvent mols in 337 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36666 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.50 Cell vol: 202.21 (ų / 1,000). Dims: 61.537834:.2 x 53.87 x 61.00 Å
+Added 5792 / 5916 solvent mols in 338 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37573 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1647 (435449 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 1, first atom 30 (107047 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 2, first atom 1003 (213993 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 3, first atom 454 (174484 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 4, first atom 463 (184741 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 5, first atom 1034 (241651 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 1026 (103397 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 7, first atom 1003 (169186 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 8, first atom 1003 (110767 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1054 (102301 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 1283 (218585 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1105 (151079 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 1116 (145762 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1164 (105531 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1452 (126778 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1409 (176244 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1426 (174432 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1408 (151623 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1111 (107236 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1427 (247122 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1047 (122613 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1284 (129369 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1004 (136776 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1201 (128838 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1305 (161199 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1420 (2082968 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1420 (1283096 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1047 (112041 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1420 (134721 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1421 (386443 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1283 (217263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1284 (100549 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1285 (210825 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1429 (102668 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1420 (289076 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1431 (233632 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1423 (203048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1420 (124011 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1420 (101154 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1420 (139482 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1426 (197849 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1431 (199657 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1421 (1020947 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1421 (170398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1426 (404462 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1426 (278490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1427 (109256 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1422 (110715 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1428 (101580 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 84, first atom 1421 (104252 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1427 (104946 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1643 (375236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1649 (116245 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1643 (107567 -> 100000)
+Warn: 163 atom(s) hit accel clamp on step 6, first atom 30 (115521 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 7, first atom 1030 (109293 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 459 (128964 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 1054 (173267 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 1045 (105020 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 1034 (117122 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 12, first atom 1041 (143268 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1109 (124979 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1052 (102925 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1052 (112314 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1077 (194139 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 17, first atom 1077 (111463 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1004 (115518 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1004 (113961 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1077 (148073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1280 (100507 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1202 (151289 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1408 (101351 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1844 (101162 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1339 (149242 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1339 (245903 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1339 (123144 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1201 (203699 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1661 (174536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1402 (103456 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1054 (144324 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1044 (129321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1349 (163331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1353 (114495 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1813 (106212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1043 (118355 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1349 (292064 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1043 (104178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1043 (104156 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1426 (137687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1426 (102848 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1424 (124019 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1275 (124259 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1426 (147550 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1426 (117860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1064 (105307 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 9, first atom 108 (161292 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 10, first atom 1000 (692034 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 11, first atom 1000 (100373 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1004 (170040 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 1000 (114232 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 1103 (142052 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1095 (111581 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1108 (259617 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1108 (185990 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1108 (190636 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1108 (143404 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1301 (131940 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1277 (116626 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1461 (142698 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1399 (123681 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1277 (587450 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1190 (116830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1348 (131075 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1277 (121251 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1412 (159810 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1394 (138682 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1281 (106520 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1394 (103200 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1394 (125893 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1352 (183379 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1394 (151138 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1620 (105264 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1282 (166106 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1418 (127459 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1418 (102327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1332 (107511 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1621 (113337 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1623 (190344 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1809 (168206 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1332 (112975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1276 (108772 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1288 (102338 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1109 (116319 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1647 (412462 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 1, first atom 30 (105255 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 1003 (218071 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 3, first atom 454 (174743 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 463 (192559 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 5, first atom 1034 (196602 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 1026 (111794 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 1003 (168260 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 482 (158699 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 1116 (140540 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 1237 (108822 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 1105 (217255 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 1116 (226403 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1115 (101372 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1420 (251114 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1312 (104294 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1202 (119600 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1197 (135139 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1197 (101861 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1111 (117770 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1047 (117392 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1111 (110460 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1426 (173580 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1197 (135430 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1198 (100037 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1420 (126453 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1305 (198385 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1047 (100744 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1442 (113144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1442 (136149 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1428 (232456 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1055 (149544 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1055 (193733 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1043 (105336 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1428 (105498 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1043 (118001 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1427 (110538 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1431 (104804 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1426 (100881 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1289 (137365 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1426 (110526 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1123 (184653 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1421 (113278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1432 (223428 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1426 (250627 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1421 (219832 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1426 (115218 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1421 (164868 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1426 (257594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1442 (100045 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1427 (195869 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1421 (114903 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1426 (110352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1426 (106859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1429 (155893 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1077 (234075 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1077 (134203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1650 (105680 -> 100000)
+Warn: 153 atom(s) hit accel clamp on step 7, first atom 30 (114385 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 8, first atom 1003 (221772 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 9, first atom 459 (128945 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1054 (120165 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 1003 (214968 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 12, first atom 1043 (115056 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1041 (160546 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1052 (111265 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1052 (130688 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1283 (157476 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1283 (119184 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 53 (240765 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1054 (115975 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1054 (226115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1054 (115462 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1309 (118482 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1198 (117814 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1408 (139265 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1883 (131921 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1077 (135970 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1055 (255493 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1055 (116458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1198 (109996 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1779 (109917 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1338 (112589 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1289 (133468 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1043 (101449 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1068 (127022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1043 (113883 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1283 (115768 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1424 (214898 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1406 (127963 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1424 (155937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1424 (143339 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1426 (114674 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1283 (124565 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1424 (228687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1424 (104771 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1423 (150962 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1054 (112475 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1056 (118520 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.73 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6090 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42980 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1044 (135316 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1090 (108088 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6089 solvent mols in 378 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42659 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.69 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5934 / 6089 solvent mols in 378 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43425 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1070 (216294 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1083 (122742 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6089 solvent mols in 413 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42801 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6089 solvent mols in 396 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43731 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1609 (163964 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 1, first atom 30 (105668 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 1004 (330825 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 3, first atom 454 (174716 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 4, first atom 463 (287707 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 5, first atom 1035 (172452 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 6, first atom 1027 (106084 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 1006 (208044 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 8, first atom 483 (134187 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1042 (124121 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 1284 (195499 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1053 (153311 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1055 (229802 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 454 (130621 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1421 (483782 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1004 (104904 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 467 (145418 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1199 (110641 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1366 (134763 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1421 (207091 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 467 (138941 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1285 (143091 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1198 (143279 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 1202 (138626 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1424 (1188424 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1422 (105970 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1411 (104980 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1421 (497653 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1417 (401176 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1056 (129733 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1424 (127802 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1284 (652297 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1284 (139733 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1284 (105619 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1286 (117935 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1416 (105928 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1428 (166325 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1035 (114614 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1290 (107416 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1411 (102061 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1421 (170196 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1409 (127133 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1428 (172098 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1428 (364771 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1054 (106667 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1430 (110856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1428 (381367 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1421 (168019 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1427 (110993 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1055 (119945 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1844 (100066 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1421 (190400 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1421 (160046 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1421 (200599 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1046 (297401 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1231 (156641 -> 100000)
+Warn: 156 atom(s) hit accel clamp on step 6, first atom 30 (112290 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 7, first atom 1005 (254164 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 8, first atom 456 (173750 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 1056 (126368 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 1005 (104668 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1036 (113094 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1055 (111027 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1121 (130179 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1079 (141152 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1055 (116598 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1055 (107668 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1079 (136735 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1045 (127728 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 455 (101218 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1079 (150751 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1122 (136608 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1080 (101908 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1401 (147261 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1119 (120300 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1288 (153006 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1288 (116576 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1357 (118903 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1357 (118338 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1420 (2357918 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1420 (117072 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1420 (107977 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1425 (121050 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1420 (151345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1631 (126150 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1420 (248242 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1420 (432599 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1057 (293972 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1057 (118740 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1425 (923687 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1055 (144642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1057 (107737 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1425 (248336 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1125 (122694 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1057 (106704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1455 (120313 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1426 (202753 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1426 (282448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1283 (119636 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1427 (127639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1422 (150763 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1426 (158841 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1426 (102452 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1426 (149978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1421 (129111 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1451 (106677 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1077 (234591 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 1, first atom 1077 (110981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1608 (145404 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1642 (102796 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1614 (101431 -> 100000)
+Warn: 151 atom(s) hit accel clamp on step 6, first atom 30 (112553 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 7, first atom 1003 (124759 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 8, first atom 454 (153435 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 463 (135536 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 1003 (224137 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 1003 (104300 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 1041 (187947 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1055 (156900 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1072 (130990 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1072 (340655 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1072 (327134 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1034 (105630 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 464 (130292 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1421 (540828 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1037 (136265 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1201 (111672 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1037 (193060 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1428 (116772 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1290 (2086665 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1290 (193638 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1289 (115404 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1293 (165221 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1201 (114915 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1290 (114194 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1283 (129957 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1431 (319723 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1366 (265315 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1123 (181965 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1296 (117549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1452 (107165 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1420 (111798 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1283 (130075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1424 (223271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1424 (159060 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1426 (188657 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1431 (117429 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1431 (103919 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1427 (336756 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1452 (128687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1286 (103237 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1422 (122270 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1284 (104023 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.73 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6090 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40245 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1069 (327865 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6089 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37039 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.69 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5934 / 6088 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37652 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1071 (125695 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1084 (137490 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6089 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38171 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6089 solvent mols in 386 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43173 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1078 (284506 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1078 (146859 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1615 (113608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1615 (206483 -> 100000)
+Warn: 151 atom(s) hit accel clamp on step 6, first atom 30 (106686 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 7, first atom 1035 (582569 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 8, first atom 454 (110447 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 1055 (137670 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1055 (153590 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1053 (112684 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 1042 (213453 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1053 (117546 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1053 (125446 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1073 (242831 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1054 (102187 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1056 (149582 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1038 (121186 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1038 (115801 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1038 (104779 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1037 (221589 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1403 (164480 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1037 (106296 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1124 (156346 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1290 (255904 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1285 (123919 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1290 (104746 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1284 (168420 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1403 (260432 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1292 (109939 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1124 (116634 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1284 (109442 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1297 (135160 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1421 (189200 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1428 (105101 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1422 (106221 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1424 (413014 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1424 (123570 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1284 (198007 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1424 (106116 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1360 (101497 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1284 (114812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1284 (143057 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1421 (112412 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1424 (150801 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1057 (102112 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1047 (267025 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1227 (114308 -> 100000)
+Warn: 159 atom(s) hit accel clamp on step 6, first atom 30 (123248 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1006 (489065 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 8, first atom 456 (104062 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 1057 (131058 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 10, first atom 1010 (101384 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 11, first atom 1058 (115022 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1057 (212556 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1058 (109078 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1119 (447404 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1080 (132649 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1056 (102508 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1058 (109173 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1289 (118310 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1427 (108639 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1367 (113019 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1431 (236995 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1402 (126900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1367 (134511 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1126 (135597 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1120 (181201 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1452 (133664 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1120 (140253 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1284 (107374 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1429 (186303 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1367 (212825 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1367 (194357 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1289 (122461 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1289 (105626 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1409 (127461 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1411 (124982 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1647 (100017 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1422 (104144 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1420 (300959 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1367 (148384 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1420 (143804 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1426 (116115 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1426 (113216 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1284 (113961 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1075 (300079 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1075 (146130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1089 (113628 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 7, first atom 53 (131732 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 8, first atom 1001 (155831 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 9, first atom 456 (128812 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 1003 (156351 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 1003 (124336 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 1041 (108074 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1039 (152280 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1052 (118345 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1052 (172917 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1002 (118799 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1002 (131633 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1281 (106645 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1278 (176236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1420 (192786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1338 (101387 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1034 (129812 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1002 (100438 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1278 (124990 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1338 (108432 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 52 (219464 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1298 (134494 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 53 (101421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 53 (107177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1391 (200460 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1002 (229606 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1391 (114684 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1052 (211469 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1041 (182590 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1279 (175142 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1654 (169001 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1053 (173960 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1041 (125477 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1052 (103510 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1041 (120934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1053 (129903 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1050 (127055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1050 (105720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1050 (821936 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1053 (128398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1053 (180157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1416 (146908 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 67, first atom 1051 (100574 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1075 (106393 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1075 (102151 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1416 (122193 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1160 (119604 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1693 (134066 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 10, first atom 53 (101494 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 11, first atom 55 (143857 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 12, first atom 456 (129372 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 1070 (186810 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 1042 (184194 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 15, first atom 1041 (109533 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1039 (111533 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 1002 (143865 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1050 (103345 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1114 (375868 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1114 (219939 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1053 (128174 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 53 (127342 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1278 (147492 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1103 (158150 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1278 (115354 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1050 (106627 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1391 (125557 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1413 (194102 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1338 (134993 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1278 (140969 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1296 (112338 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1298 (146134 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1298 (136282 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1593 (117389 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1053 (195006 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1121 (134871 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1621 (136006 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1626 (105713 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1417 (118756 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1117 (216468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1414 (118477 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1343 (115555 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1278 (124788 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1111 (160390 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1462 (103353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1461 (205890 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.72 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5940 / 6090 solvent mols in 397 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42768 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1069 (254443 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1082 (123286 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6089 solvent mols in 386 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42938 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.68 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6088 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43191 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1071 (131824 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1084 (138229 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1658 (100929 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1658 (105299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1658 (119190 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6089 solvent mols in 395 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42601 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6089 solvent mols in 375 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43109 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1642 (202286 -> 100000)
+Warn: 195 atom(s) hit accel clamp on step 1, first atom 30 (107022 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 1003 (335920 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 3, first atom 454 (174611 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 4, first atom 463 (272080 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 5, first atom 1034 (164262 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 1026 (102343 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 1005 (169108 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 482 (124710 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 1420 (131887 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 1179 (136336 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1052 (132795 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1264 (122817 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1054 (238528 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1004 (117799 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1005 (284832 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1036 (115955 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1203 (111006 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1289 (100621 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1409 (122530 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1365 (107459 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1426 (232663 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1197 (218550 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1053 (122944 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1409 (111869 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1052 (131464 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1432 (117936 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1052 (126625 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1057 (120686 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1198 (106216 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1420 (122082 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1283 (115607 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1437 (103678 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1420 (176792 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1423 (155067 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1428 (129164 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1305 (155295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1429 (122476 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1365 (150482 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1422 (230203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1283 (126320 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1423 (227178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1423 (318057 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1421 (108403 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1047 (373053 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1227 (114559 -> 100000)
+Warn: 164 atom(s) hit accel clamp on step 5, first atom 30 (118862 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 6, first atom 1037 (339905 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 7, first atom 456 (174586 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 469 (110941 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 1029 (121005 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 1037 (142818 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 471 (123146 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 1085 (116434 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1058 (167160 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1058 (149394 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1058 (201929 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1058 (107824 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1058 (205143 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1120 (104616 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1309 (338968 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1120 (183003 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1120 (168968 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1289 (205277 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1426 (241473 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1365 (136396 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1349 (187593 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1349 (162068 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1289 (118325 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1309 (125341 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1637 (109718 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1425 (104171 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1126 (198496 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1290 (136263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1428 (101492 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1432 (360125 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1284 (129757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1126 (155119 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1056 (114410 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1421 (116200 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1423 (100569 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1309 (247609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1322 (102182 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1056 (108557 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1284 (160559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1289 (130015 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1421 (133049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1427 (102606 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1056 (155818 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1057 (132340 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1056 (155425 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1081 (417976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1081 (153176 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 7, first atom 113 (262135 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 8, first atom 1007 (198939 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 9, first atom 457 (140950 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 10, first atom 470 (307891 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 1086 (127092 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1047 (154558 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1183 (185562 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1268 (130094 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1183 (159335 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1121 (107705 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1123 (139059 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1353 (116241 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1311 (108807 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1411 (185901 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1293 (108936 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1351 (144069 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 714 (112968 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1293 (256418 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1202 (114129 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1313 (250534 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1288 (101196 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1289 (105377 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1431 (211226 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1429 (218310 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1429 (221072 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1371 (219617 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1371 (124055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1435 (125571 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1293 (107976 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1412 (101900 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1431 (153011 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1433 (133590 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1425 (420892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1309 (103886 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1430 (153225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1430 (102834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1433 (101259 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1425 (154362 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1326 (140527 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 1, first atom 30 (105442 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 2, first atom 1002 (309056 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 3, first atom 710 (113120 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 4, first atom 1002 (154606 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 5, first atom 1033 (173962 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 1025 (103048 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 1004 (154227 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 8, first atom 1178 (107099 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 9, first atom 1115 (131429 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 1178 (109612 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1051 (124319 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1115 (156074 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1053 (126705 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1003 (152170 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1004 (209306 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1029 (540875 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1029 (127997 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1196 (247510 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1029 (104261 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1196 (110323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1197 (121004 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1196 (112456 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1196 (150098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1637 (106540 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1196 (114713 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1196 (107449 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1634 (113927 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1622 (193544 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1636 (120843 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1288 (107108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1639 (108979 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1304 (170004 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1619 (105730 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1644 (111884 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1052 (150103 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1623 (198353 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1641 (121516 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 1, first atom 30 (105512 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 2, first atom 1003 (308670 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 3, first atom 454 (174582 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 463 (252888 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 5, first atom 1034 (176881 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 1026 (111376 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 1005 (199526 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 8, first atom 482 (145600 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 1054 (101497 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 1283 (185762 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1052 (136014 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1054 (122560 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1309 (117708 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1004 (136257 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1006 (101657 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 467 (130343 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1426 (299371 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1347 (103956 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 464 (131057 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1329 (103369 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1359 (106984 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1197 (101557 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1422 (233830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1402 (113749 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1402 (265551 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1054 (122291 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1359 (103934 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1427 (148828 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1365 (106302 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1421 (102710 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1359 (149746 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1426 (112822 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 463 (175317 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1426 (271562 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1426 (232524 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1420 (108307 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 463 (100655 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 463 (101549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1446 (158123 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1432 (130792 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1365 (135541 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1349 (114753 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1365 (117948 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1426 (198254 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1349 (134617 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1426 (149595 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1426 (118193 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1359 (126233 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1348 (186162 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1426 (149066 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1428 (105083 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1426 (292327 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1430 (102005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1443 (113043 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1426 (158311 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1426 (140359 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1426 (112378 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1421 (123789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1421 (149482 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1421 (115453 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1431 (208647 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1431 (248668 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1421 (104113 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1431 (378177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1431 (169425 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1431 (120304 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1327 (147475 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 1, first atom 30 (105310 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 2, first atom 999 (310892 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 3, first atom 454 (129641 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 999 (147959 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 5, first atom 1030 (178364 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 6, first atom 1022 (106506 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 7, first atom 1001 (158001 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 8, first atom 1175 (114766 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1050 (109048 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 1175 (109782 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 1048 (139214 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1050 (134796 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1635 (247499 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1000 (133589 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1001 (279123 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1032 (137046 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1026 (110865 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 18, first atom 1193 (214819 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1059 (204288 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1390 (116834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1415 (116078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 23, first atom 1271 (111629 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1051 (116555 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1048 (141188 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1048 (104976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1887 (101437 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1048 (124795 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1415 (127037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1390 (114664 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1628 (104710 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1415 (118056 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1611 (107019 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1049 (131978 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1610 (143323 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.72 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5940 / 6090 solvent mols in 390 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42570 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1044 (178299 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1044 (121362 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6089 solvent mols in 382 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42477 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.69 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5936 / 6089 solvent mols in 373 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42238 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1070 (278056 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1083 (119538 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6089 solvent mols in 376 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42193 ms
+Initializing solvent molecules...
+Solvent-free vol: 182.71 Cell vol: 207.50 (ų / 1,000). Dims: 61.537834:.2 x 55.28 x 61.00 Å
+Added 5938 / 6089 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42741 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1326 (522834 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 1, first atom 30 (105800 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 2, first atom 998 (335481 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 3, first atom 454 (129218 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 998 (215065 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 5, first atom 1218 (104464 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 1038 (165979 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 7, first atom 1036 (262773 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 8, first atom 1036 (155261 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1036 (150143 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 10, first atom 1278 (183288 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 1047 (121273 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1049 (190648 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1049 (112344 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1111 (190797 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 998 (184308 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 998 (120571 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1112 (116494 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1192 (131632 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1058 (153028 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1280 (105760 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1112 (117323 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1192 (133852 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1327 (104816 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1192 (181324 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1040 (105907 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1630 (120409 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1001 (117668 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1409 (122658 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1630 (101867 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1828 (133384 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1615 (138058 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1617 (117900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1278 (104650 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1278 (101694 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1609 (131626 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1046 (289890 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1226 (110013 -> 100000)
+Warn: 157 atom(s) hit accel clamp on step 5, first atom 30 (120213 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 6, first atom 1005 (128556 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 7, first atom 456 (173570 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 8, first atom 469 (106813 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 9, first atom 1028 (102877 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 918 (139568 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1423 (178180 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1401 (112309 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1118 (112360 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1122 (115024 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1054 (136053 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1036 (149942 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1288 (115184 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1420 (116852 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1288 (151294 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1288 (143870 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1288 (297903 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1288 (302756 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1125 (101538 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1063 (103289 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1426 (783321 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1119 (129286 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1360 (115482 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1431 (120532 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1426 (105417 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1441 (130050 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1431 (126889 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1431 (163470 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1419 (104282 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1422 (134183 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1423 (166438 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1638 (143779 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1422 (113732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1425 (116666 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1646 (109199 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1425 (108198 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1428 (100457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1425 (111534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1640 (109427 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1425 (127418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1425 (120154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1290 (106704 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1080 (115345 -> 100000)
+Warn: 161 atom(s) hit accel clamp on step 6, first atom 113 (262349 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 7, first atom 1006 (336681 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 8, first atom 457 (143530 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 470 (113575 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 10, first atom 1010 (112927 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 919 (188108 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 12, first atom 1119 (103352 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1368 (125725 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1206 (159815 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1119 (195405 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1122 (128657 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1312 (164612 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1312 (105840 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1370 (124124 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1292 (137066 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1205 (139684 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1201 (126292 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1292 (161001 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1312 (166136 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1431 (134179 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1287 (109521 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1312 (296451 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1312 (288215 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1292 (106478 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1426 (122117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1898 (124086 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1322 (117794 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1413 (192517 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1625 (111308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1607 (111498 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1425 (118225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1424 (101753 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1424 (239422 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1430 (125813 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1293 (174478 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1429 (113692 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1293 (129851 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1646 (110162 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1649 (106581 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1424 (150229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1429 (749567 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1429 (155386 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1432 (118462 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1429 (136936 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1067 (195372 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1072 (107008 -> 100000)
+Warn: 162 atom(s) hit accel clamp on step 9, first atom 110 (262279 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 10, first atom 1003 (105726 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 11, first atom 454 (167206 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 467 (302494 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 13, first atom 467 (167292 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 3 (112302 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 701 (110439 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1041 (179097 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 467 (323674 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 467 (212787 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1362 (113268 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1284 (128352 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1402 (126820 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1278 (123340 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1397 (672909 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1263 (114910 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1426 (103126 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1162 (102911 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1005 (109091 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1047 (109762 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1280 (104070 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1413 (120365 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1112 (100853 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1418 (142562 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1621 (110752 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1396 (100371 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1284 (187377 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1421 (382961 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1044 (112219 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1285 (329408 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1227 (106515 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1633 (137325 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1291 (101072 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1421 (112542 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1421 (667219 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1421 (254848 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1279 (157899 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1353 (164847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1279 (180742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1284 (153218 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1421 (105619 -> 100000)
+Warn: 172 atom(s) hit accel clamp on step 9, first atom 53 (104728 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 10, first atom 55 (104679 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 11, first atom 1024 (109711 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 1001 (105932 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 13, first atom 1042 (142711 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 14, first atom 1041 (162903 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1039 (119028 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1052 (300951 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1050 (139274 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1075 (143562 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1050 (105439 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1287 (644262 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1075 (113349 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1287 (176384 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 53 (103274 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1034 (204319 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1195 (190276 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1195 (102221 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1307 (367061 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1399 (203835 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1115 (130889 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1307 (107358 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1307 (129775 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1195 (103000 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1419 (522116 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1052 (256810 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1288 (101098 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1003 (198496 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1041 (112855 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1768 (138129 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1346 (201590 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1637 (133256 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1424 (109203 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1287 (256915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1287 (112337 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1406 (108827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1345 (100802 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1345 (124597 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1281 (102685 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1281 (127538 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1281 (118027 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1404 (111420 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1306 (102612 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1489 (172734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1362 (156962 -> 100000)
+Warn: 180 atom(s) hit accel clamp on step 9, first atom 30 (109213 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 10, first atom 1032 (100301 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 11, first atom 464 (171573 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 465 (335737 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 13, first atom 465 (134815 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1045 (165892 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1043 (146476 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 421 (119579 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1054 (143095 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1054 (136411 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1056 (507549 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1056 (165172 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1079 (135355 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1429 (1554713 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1427 (141396 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1038 (180923 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1039 (150612 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1432 (119957 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1428 (319747 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1287 (202705 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1065 (104983 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1421 (156893 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1427 (112043 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1449 (142763 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1056 (101723 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1350 (134137 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1121 (125964 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1444 (134716 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1427 (139014 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1350 (115741 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1417 (112650 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1057 (134553 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1421 (104215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1381 (116399 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1428 (346876 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1647 (103703 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 9, first atom 111 (262893 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 10, first atom 1040 (186315 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 1255 (251079 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 1260 (117598 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 13, first atom 1040 (167983 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 1039 (161447 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1037 (225959 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1255 (105309 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1037 (135678 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1112 (165791 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1112 (109748 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1363 (161592 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1112 (105732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1427 (195734 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1077 (139947 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1112 (109434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1194 (120794 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1419 (129868 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1193 (124770 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1427 (109192 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1306 (101417 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1193 (103855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1852 (123119 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1419 (140267 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1041 (101900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1405 (110058 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1416 (118986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1035 (123165 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.20 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5914 / 6039 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40679 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1071 (120155 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1299 (108588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1624 (168196 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1624 (110385 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1624 (146645 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1624 (128899 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.18 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5912 / 6038 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40259 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5909 / 6038 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40317 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1039 (104970 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1068 (105632 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.18 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5912 / 6038 solvent mols in 375 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42395 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.18 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5912 / 6038 solvent mols in 376 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42883 ms
+Warn: 165 atom(s) hit accel clamp on step 9, first atom 111 (263062 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 10, first atom 1035 (194536 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 11, first atom 450 (127800 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 457 (154874 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 13, first atom 1094 (128289 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 14, first atom 1034 (188837 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 444 (106943 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1107 (131592 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1313 (123863 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 444 (115935 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1342 (121093 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1107 (164309 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 459 (123060 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1107 (108943 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1072 (121256 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1072 (104989 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1403 (245942 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1394 (118931 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1333 (182519 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1333 (155789 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1385 (115271 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1409 (101449 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1409 (103051 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1385 (117494 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1188 (126735 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1410 (161939 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1410 (287428 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1410 (237129 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1415 (101321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1621 (153869 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1393 (110407 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1621 (126748 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1109 (107400 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1626 (131364 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1410 (133821 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1405 (223632 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1333 (155446 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1410 (123812 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1404 (100819 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1405 (100953 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1410 (132472 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1405 (113394 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1410 (381199 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1410 (140669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1410 (110873 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1410 (102273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1405 (104847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 101, first atom 1415 (109751 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1062 (252253 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1062 (115242 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1067 (125502 -> 100000)
+Warn: 162 atom(s) hit accel clamp on step 11, first atom 110 (262685 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 12, first atom 1040 (156080 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 13, first atom 449 (175066 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 14, first atom 1116 (104200 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 1254 (115158 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 3 (102569 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1106 (117124 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1036 (194289 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 999 (105574 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1107 (302094 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1004 (102281 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1107 (114549 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1038 (100781 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1297 (105142 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1407 (153171 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1107 (211792 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1385 (142735 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1341 (170651 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1408 (268869 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1385 (129238 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1341 (104763 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1609 (135443 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 998 (147044 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1384 (182279 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1825 (105397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1279 (108486 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1385 (229028 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1273 (119922 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1273 (109547 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1408 (130519 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1273 (108765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1390 (108828 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1385 (110708 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1410 (169989 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1218 (115085 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1223 (119684 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 8, first atom 30 (119099 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 9, first atom 55 (171368 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 10, first atom 455 (115544 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 999 (108948 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 999 (127788 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 304 (108950 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1000 (136508 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1037 (417383 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1037 (204532 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1044 (103585 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1266 (111330 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1112 (152489 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1039 (139807 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1259 (162584 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1000 (109277 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1300 (104084 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1012 (322518 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1012 (123710 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1057 (134999 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1436 (111530 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1012 (115538 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1610 (139422 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1392 (100900 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1390 (103947 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1000 (283421 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1385 (109502 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1621 (280629 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1049 (129512 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1386 (124787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1386 (167019 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1628 (100572 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1391 (119989 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1386 (160180 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1039 (100070 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1049 (148393 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1622 (115482 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1884 (211485 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1884 (157679 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1321 (103753 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1313 (168519 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1313 (110100 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1338 (119820 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1313 (120985 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1041 (382859 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1221 (112336 -> 100000)
+Warn: 159 atom(s) hit accel clamp on step 6, first atom 30 (124710 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 7, first atom 1000 (141538 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 8, first atom 451 (110419 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 9, first atom 1000 (197541 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 1051 (139986 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 359 (115830 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 1001 (125069 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1001 (134354 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1052 (1000493 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1074 (482522 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1074 (275386 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1283 (787823 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1074 (113302 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1033 (126639 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1311 (132418 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1079 (134528 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1079 (115171 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1034 (112253 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1325 (140179 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1079 (107680 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1079 (116970 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1285 (154918 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1051 (137215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1284 (172600 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1613 (112172 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1627 (115483 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1285 (620372 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1284 (101888 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1284 (100609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1396 (104669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1413 (102000 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1323 (134260 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1392 (169968 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1395 (129596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1614 (130907 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1352 (122074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1408 (101533 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1120 (118516 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1050 (129573 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1050 (114352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1050 (101847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1341 (125717 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1050 (107423 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1050 (142654 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1050 (123937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1070 (112105 -> 100000)
+Warn: 159 atom(s) hit accel clamp on step 6, first atom 113 (262239 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1001 (149800 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 452 (164267 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 9, first atom 1121 (158211 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 1005 (120960 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 1041 (137723 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1002 (101213 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 1320 (149334 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1281 (115178 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1287 (108515 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1118 (136712 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1329 (117423 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1398 (468779 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1310 (102524 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1287 (184582 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1200 (146392 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1287 (137933 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1329 (133864 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1330 (414259 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1330 (260191 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1329 (154517 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1393 (127954 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1329 (121656 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1121 (102854 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1415 (127824 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1392 (111285 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1628 (126659 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1628 (152427 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1288 (111932 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1282 (101075 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1329 (104641 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1617 (149416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1331 (132388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1420 (123956 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1417 (138583 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1633 (106600 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1633 (120351 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1617 (105284 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1418 (136953 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1418 (120027 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1154 (114477 -> 100000)
+Warn: 179 atom(s) hit accel clamp on step 12, first atom 29 (118997 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 13, first atom 55 (150166 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 14, first atom 446 (175126 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 15, first atom 703 (132385 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 16, first atom 1037 (227164 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 17, first atom 300 (103370 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1045 (108083 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 1110 (111905 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 1028 (103564 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1029 (106899 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1047 (130256 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1029 (128834 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1272 (131846 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1029 (223399 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1251 (136801 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1028 (221186 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1272 (124818 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1383 (137142 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1752 (136529 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1108 (105223 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1272 (111828 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1272 (175599 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1279 (155533 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1108 (152828 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1047 (151711 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1602 (129129 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1613 (139363 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1069 (148633 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1035 (104671 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1618 (131331 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1035 (112353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1325 (112833 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1035 (115918 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1618 (100675 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1618 (106807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1044 (103179 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1399 (105336 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1618 (107735 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1618 (108959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1622 (100995 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1874 (106038 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1874 (145975 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.17 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5916 / 6038 solvent mols in 375 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42653 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1072 (135675 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1620 (195642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1620 (160077 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1620 (114892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1620 (138369 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1620 (165526 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5914 / 6037 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43889 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.13 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5911 / 6037 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43116 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1065 (204091 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1065 (121508 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5914 / 6037 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40541 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5914 / 6037 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40303 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1037 (324726 -> 100000)
+Warn: 159 atom(s) hit accel clamp on step 8, first atom 31 (138439 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 9, first atom 56 (132447 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 10, first atom 457 (129213 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 1048 (261535 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 1001 (108027 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 306 (123467 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1046 (119433 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1172 (145707 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1001 (198171 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1047 (273014 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1047 (1142092 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 1070 (133438 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1054 (221837 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1258 (154570 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1054 (109118 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1074 (170198 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1279 (338133 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1279 (170507 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1111 (102073 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1279 (100799 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1279 (316096 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1322 (100908 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1407 (162269 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1279 (132328 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1387 (111137 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1341 (104754 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1274 (119521 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1389 (108687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1407 (165192 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1322 (109090 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1392 (101339 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1279 (101191 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1279 (116697 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1392 (102367 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1046 (155852 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1274 (144605 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1046 (179841 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1274 (189178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1388 (119799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1387 (105278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1392 (106243 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1058 (261100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1223 (140397 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1058 (135496 -> 100000)
+Warn: 171 atom(s) hit accel clamp on step 12, first atom 111 (262298 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 13, first atom 1013 (103783 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 14, first atom 707 (114636 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 15, first atom 1013 (101391 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 16, first atom 1036 (205863 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 17, first atom 3 (105979 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 18, first atom 1032 (141967 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 19, first atom 1013 (121469 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1032 (266276 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1013 (121398 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1275 (108509 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1386 (134500 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1276 (131898 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1035 (106318 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1278 (123049 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1111 (296466 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1271 (261441 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1275 (104497 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1295 (190742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1431 (107940 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1275 (151956 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1275 (133662 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1387 (147133 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1001 (148704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1276 (119176 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1276 (112268 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1411 (119752 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1000 (124806 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1403 (102870 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1218 (111375 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1218 (146539 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1421 (128075 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1109 (123207 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1328 (113433 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1751 (108573 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1038 (169501 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1038 (109650 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1071 (112495 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1046 (105981 -> 100000)
+Warn: 161 atom(s) hit accel clamp on step 8, first atom 114 (262418 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 9, first atom 1002 (167673 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 10, first atom 458 (129019 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 11, first atom 1004 (134616 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 1006 (154070 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 13, first atom 915 (109711 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1110 (134965 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1039 (123196 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1303 (109467 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1110 (132842 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1113 (215534 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 1283 (287615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1283 (103720 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1345 (111526 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1173 (109745 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1195 (119730 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1283 (137625 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1345 (109228 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1107 (105939 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1336 (129349 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1326 (142504 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1283 (136779 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1195 (112100 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1117 (119407 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1284 (110964 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1290 (139496 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1004 (145100 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1284 (246737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1284 (146046 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1411 (107240 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1284 (233050 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1614 (106738 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1117 (137622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1278 (137539 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1411 (127872 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1411 (107616 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1284 (132002 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1629 (127154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1825 (116288 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1825 (109169 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1608 (126380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1825 (110144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1825 (133892 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1037 (411544 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 8, first atom 31 (145002 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 9, first atom 56 (130280 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 10, first atom 4 (116351 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 1015 (126629 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 1001 (109799 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 13, first atom 1005 (175913 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1046 (133146 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1046 (132501 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1047 (504518 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1047 (118773 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1047 (672025 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1047 (239045 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1048 (112665 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1279 (157163 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1279 (131432 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1048 (100314 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1074 (202963 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1279 (550354 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1054 (133700 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1321 (136942 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1322 (104017 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1110 (107318 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1002 (393703 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1002 (399593 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1279 (272132 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1004 (181685 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1047 (124921 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1046 (147345 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1001 (109203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1735 (117937 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1404 (100672 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1286 (114764 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1390 (104311 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1409 (113424 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1410 (125912 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1279 (144767 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1350 (194300 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1350 (133849 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1002 (116498 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1279 (114760 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1628 (110441 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1250 (437538 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1250 (131326 -> 100000)
+Warn: 162 atom(s) hit accel clamp on step 7, first atom 31 (113116 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 8, first atom 56 (115766 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 9, first atom 999 (925544 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 10, first atom 463 (111051 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 1003 (235804 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 1046 (238842 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 1032 (296377 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1046 (1142122 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1068 (236763 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1068 (156034 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1068 (128036 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1280 (153246 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1068 (290314 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1068 (202734 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1280 (162288 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1027 (147611 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1072 (115404 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1280 (110472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1410 (206594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1434 (125316 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1280 (118124 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1403 (556788 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1281 (142397 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1280 (156372 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1295 (191088 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1409 (474232 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1046 (202185 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1403 (111403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1409 (112053 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1297 (101032 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1027 (110201 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1044 (504155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1434 (108933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1280 (141092 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1409 (206082 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1275 (120564 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1403 (123739 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1403 (143062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1043 (107732 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1821 (155308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1295 (101323 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1295 (108785 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1037 (315432 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1227 (108712 -> 100000)
+Warn: 154 atom(s) hit accel clamp on step 6, first atom 31 (127314 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 7, first atom 1001 (314242 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 8, first atom 452 (114298 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 9, first atom 1001 (118099 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 1001 (106414 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 1027 (109990 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1047 (232401 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1048 (107160 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1045 (101147 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1070 (890404 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1070 (275967 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1408 (118940 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1390 (757913 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1312 (105821 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1279 (104121 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1065 (140704 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1279 (132031 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1279 (135750 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1065 (135731 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1608 (101365 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1385 (234311 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1385 (110278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1003 (142903 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1299 (109055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1391 (113233 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1392 (172981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1407 (101058 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1392 (102748 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1048 (146971 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1392 (131838 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1046 (167713 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1281 (198616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1046 (109037 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1046 (788845 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1047 (131855 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1409 (220710 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1409 (133981 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.17 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 371 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42973 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1064 (105874 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1074 (112105 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1619 (166131 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1619 (116455 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1619 (136002 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1619 (138028 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5915 / 6037 solvent mols in 385 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42895 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.13 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5912 / 6037 solvent mols in 374 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43610 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1077 (188425 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1077 (107452 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1808 (100718 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.15 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5915 / 6037 solvent mols in 384 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42779 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.15 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5915 / 6037 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43374 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1040 (179780 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1040 (118256 -> 100000)
+Warn: 160 atom(s) hit accel clamp on step 9, first atom 114 (262119 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 10, first atom 713 (124884 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 11, first atom 1043 (171121 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 1043 (105893 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 13, first atom 1018 (117640 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 14, first atom 1007 (113164 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 1080 (254180 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1263 (107454 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1347 (171475 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1004 (117115 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1114 (111341 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1415 (152463 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1395 (926422 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1355 (104957 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1327 (120202 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1196 (112441 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1199 (111105 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1390 (365868 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1403 (100710 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1337 (102846 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1284 (100305 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1327 (183872 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1199 (102182 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1634 (185977 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1561 (132218 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1428 (109078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1561 (140879 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1285 (142622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1397 (111904 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1631 (100575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1004 (108853 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1314 (103221 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1389 (175230 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1395 (104446 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1612 (116417 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1614 (134548 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1632 (610044 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1635 (114404 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1635 (225486 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1635 (232664 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1631 (161942 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1040 (165883 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1040 (112112 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1048 (160052 -> 100000)
+Warn: 160 atom(s) hit accel clamp on step 8, first atom 114 (262359 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 9, first atom 1004 (154948 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 10, first atom 1004 (259752 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1119 (133167 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 12, first atom 1078 (102705 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 13, first atom 309 (135290 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1005 (154430 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1039 (102131 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1276 (109222 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1005 (102567 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1010 (123559 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1282 (176229 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1282 (230335 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1282 (221107 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1282 (126944 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1194 (101681 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1198 (104726 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1388 (167696 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1388 (190225 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1057 (112806 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1282 (154828 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1282 (235084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1388 (164952 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1119 (102472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1612 (150574 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1005 (105871 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1289 (108215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1612 (137164 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1559 (139684 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1739 (198277 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1892 (174607 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1388 (104972 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1559 (101019 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1277 (125658 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1613 (171137 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1282 (147363 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1302 (120981 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1739 (106075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1279 (115921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1631 (113225 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1612 (119480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1632 (164479 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1632 (121230 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1152 (114830 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 8, first atom 31 (106271 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 9, first atom 56 (256146 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 10, first atom 454 (129095 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 1012 (118339 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 1106 (138842 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 1033 (139560 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 999 (143841 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1043 (430230 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1043 (129728 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1044 (420896 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1337 (128646 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 998 (106364 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1378 (1271317 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1045 (116189 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 998 (104996 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1011 (220450 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 998 (104948 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1007 (133394 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1044 (129938 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1320 (128212 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1338 (135013 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1338 (176812 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1395 (172458 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1045 (536546 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1045 (240334 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1544 (125332 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1113 (110819 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1337 (104743 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1043 (181237 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1598 (112533 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1398 (101197 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1330 (114161 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1592 (139319 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1336 (116804 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1045 (164326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1045 (188631 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1336 (111269 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1152 (114823 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 7, first atom 31 (111212 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 8, first atom 56 (196911 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 9, first atom 230 (128829 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 1045 (268559 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 998 (125416 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 998 (117678 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1031 (182647 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1045 (328432 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 1042 (104027 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1106 (177262 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1267 (158430 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 1106 (178083 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1067 (123046 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1300 (104590 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1215 (106437 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1183 (106647 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1327 (323408 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1106 (106586 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1114 (104643 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1398 (122416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1396 (136094 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1399 (110959 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1035 (137226 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1373 (205013 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1392 (1934459 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 998 (103885 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1057 (100881 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1597 (206442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1057 (119627 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1329 (102232 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1198 (123580 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1329 (106627 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1391 (130971 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1200 (116489 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1200 (157212 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1392 (784894 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1267 (130048 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1195 (131280 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1195 (100428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1395 (141577 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1380 (112865 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1846 (149916 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1044 (105162 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1593 (105770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1398 (147856 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1107 (100439 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1398 (140586 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.17 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40538 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1079 (145096 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1624 (196163 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1624 (175266 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1624 (106300 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1624 (132258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1624 (118080 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1628 (107727 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5915 / 6037 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40281 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.13 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5912 / 6037 solvent mols in 343 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37904 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1081 (334142 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1081 (139745 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1220 (103713 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.15 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5915 / 6037 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37896 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.15 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5915 / 6037 solvent mols in 342 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37736 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1022 (107973 -> 100000)
+Warn: 188 atom(s) hit accel clamp on step 1, first atom 114 (262520 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 2, first atom 1004 (302833 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 3, first atom 455 (174487 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 4, first atom 464 (254728 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 5, first atom 1018 (116819 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 1006 (138310 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 7, first atom 1109 (177288 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 483 (113178 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 9, first atom 1109 (142184 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1109 (134455 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1109 (140998 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1109 (103643 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1109 (116484 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1279 (102727 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1018 (177265 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1195 (126698 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1299 (148141 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1109 (142849 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1190 (120790 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1395 (118173 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1408 (187395 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1310 (100225 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1279 (111486 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1385 (151028 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1295 (104099 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1019 (137568 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1393 (147001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1191 (103438 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1410 (559792 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1410 (214774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1414 (113641 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1414 (167295 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1414 (153258 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1295 (162068 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1116 (133149 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1410 (120407 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1413 (106867 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1628 (101507 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1157 (105099 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1675 (108640 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 7, first atom 28 (306341 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 8, first atom 1001 (156375 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 9, first atom 233 (127341 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 10, first atom 24 (165594 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 1001 (417579 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1019 (104734 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 1019 (102055 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1045 (348025 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 1027 (208924 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 1016 (211572 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1023 (187973 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1050 (166027 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 455 (101115 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1027 (116342 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1077 (199593 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1062 (106384 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1049 (101226 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1062 (156609 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1045 (152510 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1048 (156551 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1402 (320110 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1045 (160733 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1045 (240567 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1048 (254302 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1025 (143514 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1050 (111548 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1001 (173419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1602 (117714 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1385 (137523 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1413 (122048 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1381 (133790 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1381 (122339 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1288 (123772 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1046 (185987 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1205 (102191 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1205 (111327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1020 (198226 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1020 (119396 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1399 (117093 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1399 (107321 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1118 (108608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1031 (112049 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1201 (100223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1022 (118748 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1047 (104902 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1205 (101671 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1205 (143212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1400 (104550 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1157 (105101 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1675 (106964 -> 100000)
+Warn: 185 atom(s) hit accel clamp on step 7, first atom 18 (101585 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 8, first atom 1001 (300909 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 9, first atom 233 (127271 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 10, first atom 24 (221199 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 11, first atom 1001 (129330 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 306 (116411 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1034 (131783 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 1019 (146689 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 1015 (101583 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 1016 (302143 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1007 (111538 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1048 (169886 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1027 (123617 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1027 (100143 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1029 (102388 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1027 (120015 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1029 (263477 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1029 (299482 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1272 (109543 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1266 (101639 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 305 (126891 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1266 (108446 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1118 (134224 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1025 (251375 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1002 (228441 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1020 (545884 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1118 (242736 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1020 (124090 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1269 (109951 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1038 (104175 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1030 (139902 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1019 (121726 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1020 (174110 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1118 (104989 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1019 (115523 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1021 (139406 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1046 (152570 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1022 (104386 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1045 (603403 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1045 (104677 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1041 (105071 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1046 (254209 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1027 (208588 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1021 (150391 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1272 (104051 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1020 (101155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1020 (112758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1065 (150173 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1021 (268899 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1272 (112044 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1030 (125130 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1157 (107622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1675 (107289 -> 100000)
+Warn: 185 atom(s) hit accel clamp on step 7, first atom 19 (109419 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 8, first atom 1001 (177347 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 9, first atom 233 (127446 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 24 (208839 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 11, first atom 1019 (230098 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 1019 (212884 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1034 (127085 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1019 (144005 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 480 (145064 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1016 (377475 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1023 (126036 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1048 (244486 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1027 (117104 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1027 (113430 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1077 (152475 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1027 (169599 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1029 (277392 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1029 (550529 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1048 (154048 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1077 (118371 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1334 (109690 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1025 (242882 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1025 (211251 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1419 (101001 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1020 (127343 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1027 (169974 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1027 (124574 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1027 (107111 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1398 (102625 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1602 (185333 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1407 (106815 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1205 (151693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1047 (112839 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1020 (102130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1382 (102530 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1045 (251813 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1045 (121342 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1020 (492886 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1020 (178548 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1323 (112158 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1020 (124697 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1419 (201022 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1016 (145398 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1157 (107633 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1675 (108567 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 7, first atom 18 (101521 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 8, first atom 1001 (189524 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 9, first atom 233 (127308 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 10, first atom 24 (162718 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 1001 (133658 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 12, first atom 306 (132762 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1050 (132615 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1019 (133654 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1027 (141308 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1016 (308235 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1023 (187303 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1049 (275762 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1027 (112863 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1077 (139847 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1047 (103156 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1383 (100373 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1029 (119288 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1029 (172427 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1050 (185160 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1050 (127401 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1023 (120875 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 305 (104357 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1048 (110629 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1273 (112680 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1025 (1167680 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1025 (356749 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1049 (100600 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1398 (100963 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1048 (139799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1385 (112914 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1036 (177101 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1021 (133288 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1267 (142571 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1618 (164550 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1331 (107799 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1021 (100154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1064 (163920 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1032 (100283 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1020 (117743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1377 (114159 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1377 (374944 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1602 (112593 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1022 (116262 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1030 (133068 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1063 (105331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1204 (102380 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.18 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5919 / 6038 solvent mols in 380 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42877 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1032 (112273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1619 (220380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1619 (195492 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1619 (111011 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1619 (145985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1619 (113678 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1619 (136507 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 378 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42776 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.14 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5914 / 6037 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43045 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1076 (156949 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 379 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42839 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43338 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1046 (323228 -> 100000)
+Warn: 200 atom(s) hit accel clamp on step 1, first atom 18 (253863 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 1005 (286198 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 3, first atom 456 (174254 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 4, first atom 465 (277652 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 5, first atom 1019 (119892 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 6, first atom 1007 (133074 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 7, first atom 1027 (134568 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 484 (100851 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 9, first atom 1027 (221281 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1110 (142613 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 11, first atom 1110 (470971 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1110 (313137 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 1007 (113920 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 14, first atom 1110 (170834 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1006 (114064 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 469 (146857 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1275 (126548 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1054 (100921 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1394 (112888 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1350 (100536 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1411 (242721 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1024 (228357 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 459 (101781 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 24, first atom 1411 (284718 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1350 (100092 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1397 (273777 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1645 (102116 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1413 (700035 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1020 (154549 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1411 (181512 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1411 (125699 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1406 (578084 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1408 (103946 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1299 (102511 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1406 (337399 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1427 (181529 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1406 (109946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1408 (143946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1408 (462416 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1405 (100738 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1390 (104434 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1406 (246760 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1406 (172409 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1406 (146428 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1411 (107998 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1411 (246033 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1344 (158571 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1411 (154965 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1411 (100896 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1416 (125017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1416 (103269 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1416 (109163 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1416 (119193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1427 (112140 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1411 (100474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1411 (126376 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1411 (235086 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1411 (209593 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1411 (225946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1411 (390171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 105, first atom 1411 (122347 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1152 (102439 -> 100000)
+Warn: 199 atom(s) hit accel clamp on step 10, first atom 18 (180533 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 11, first atom 31 (117375 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 12, first atom 24 (111941 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 13, first atom 465 (110353 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 14, first atom 1003 (111453 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 1019 (136920 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 24 (110732 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 1019 (197383 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 206 (188441 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1042 (235733 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1003 (107557 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 21, first atom 1057 (173996 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1042 (226100 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1048 (131371 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1048 (149992 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1107 (115483 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1047 (108334 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1046 (441823 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1005 (126910 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1005 (103276 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1041 (104961 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1360 (156232 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1025 (101671 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1048 (115397 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1057 (101212 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1372 (103638 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1023 (234533 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1391 (153160 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1056 (161255 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1020 (123010 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1056 (121236 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1391 (134746 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1020 (992955 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1045 (102752 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1318 (100025 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1053 (192574 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1031 (116137 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1053 (157037 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1031 (121538 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1392 (109207 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1031 (162962 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1179 (198734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1179 (110457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1027 (141288 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1624 (114582 -> 100000)
+Warn: 211 atom(s) hit accel clamp on step 1, first atom 18 (269446 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 2, first atom 1003 (297591 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 3, first atom 236 (129087 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 4, first atom 464 (246560 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 5, first atom 1017 (117232 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 6, first atom 1005 (116769 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 1036 (504869 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 483 (109414 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 9, first atom 1044 (174518 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 1021 (114484 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1051 (388143 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1017 (103963 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 455 (158909 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1049 (103302 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1004 (122891 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1209 (109797 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1226 (101645 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1036 (103341 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1057 (146140 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1403 (104345 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1022 (216053 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1055 (229770 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1051 (146093 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1402 (612283 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1402 (232780 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1057 (107526 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1017 (152768 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1405 (236818 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1410 (101296 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1033 (132406 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1402 (250314 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1402 (241030 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1404 (166057 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1033 (119559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1408 (119130 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1402 (137669 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1005 (114568 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1033 (162154 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1033 (158527 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1033 (706091 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1061 (142559 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1407 (163480 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1033 (120976 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1402 (260337 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1033 (119695 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1408 (139236 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1060 (149485 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1425 (114154 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1402 (644995 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1403 (263697 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1404 (168222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1402 (123477 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1403 (158821 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1402 (1354117 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1402 (464949 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1403 (832176 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1402 (198141 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1032 (114239 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1406 (183951 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1404 (108179 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1049 (170332 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1049 (215163 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1402 (126951 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1405 (101158 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1408 (790070 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1409 (147400 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 83, first atom 1403 (271348 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1408 (170785 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1408 (237976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1409 (218392 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1408 (135144 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1408 (328816 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 1408 (101731 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 110, first atom 1408 (108523 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.18 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5918 / 6038 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37106 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1033 (102993 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1456 (109781 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1621 (143120 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1621 (109182 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1621 (130108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1789 (106423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1621 (171664 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5916 / 6038 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37393 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.14 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5913 / 6037 solvent mols in 343 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37517 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1035 (207043 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1077 (102166 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1634 (153578 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1634 (167716 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1634 (120236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1634 (156595 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5916 / 6038 solvent mols in 375 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42460 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5916 / 6038 solvent mols in 381 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42564 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1040 (261564 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1207 (125009 -> 100000)
+Warn: 175 atom(s) hit accel clamp on step 3, first atom 18 (176208 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 4, first atom 1030 (1141003 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 5, first atom 455 (174216 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 468 (135334 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 7, first atom 1018 (138246 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 1022 (163453 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 9, first atom 1033 (109857 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1172 (121259 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1109 (128149 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 1019 (212009 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 1098 (101156 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1104 (102196 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1052 (170707 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1052 (180530 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1031 (152175 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1330 (127734 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1109 (112304 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1279 (105243 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1330 (149739 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1330 (136690 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1274 (141644 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1306 (112641 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1330 (148892 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1330 (109756 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1385 (129704 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1096 (112845 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1609 (122872 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1273 (615999 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1273 (104355 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1403 (111327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1403 (112878 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1409 (121170 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1393 (122479 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1348 (118281 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1332 (100060 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1308 (102091 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1627 (105357 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1405 (103297 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1404 (521782 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1273 (100098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1404 (402473 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1048 (102134 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1409 (125961 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1410 (121108 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1331 (121445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1409 (122538 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1626 (159180 -> 100000)
+Warn: 214 atom(s) hit accel clamp on step 1, first atom 18 (262181 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 1004 (322030 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 3, first atom 456 (174409 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 4, first atom 63 (135903 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 5, first atom 1018 (118016 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 6, first atom 1006 (175376 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 7, first atom 35 (100203 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 8, first atom 1026 (317630 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 1026 (263243 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 1048 (120735 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1051 (196312 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1051 (151910 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 456 (106935 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1018 (134301 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1274 (124716 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1018 (107972 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1051 (131111 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1018 (157955 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1058 (135432 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1056 (210437 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1005 (139420 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1023 (409202 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1023 (126691 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1024 (115841 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1407 (657781 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1057 (103251 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1040 (103066 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1005 (162950 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1023 (152539 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1871 (122645 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1022 (104660 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1407 (130994 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1280 (108187 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1410 (166701 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1405 (109244 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1405 (212165 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1058 (115692 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 39, first atom 1061 (120924 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1408 (167661 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1063 (125179 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1036 (114152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1407 (123690 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1060 (127275 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1060 (113484 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1060 (142649 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1350 (148449 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1207 (136044 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1005 (157421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1410 (268959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1049 (123055 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1411 (118245 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1627 (101971 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1352 (112623 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1207 (108506 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1153 (112245 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 7, first atom 28 (309134 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 8, first atom 1002 (201401 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 9, first atom 458 (129416 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 10, first atom 24 (197271 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 11, first atom 1006 (291746 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 12, first atom 307 (133060 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1020 (108114 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1020 (111661 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 1004 (110246 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1017 (120058 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1050 (104225 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1107 (108198 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1007 (124723 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1028 (110078 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1057 (135622 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1185 (120548 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1024 (239460 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1046 (129559 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1046 (138102 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1056 (168938 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1006 (108458 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1046 (122155 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1024 (104861 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1038 (100024 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1024 (193456 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1032 (123884 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1028 (106064 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1057 (135125 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1200 (132483 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1405 (118283 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1047 (154098 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1271 (106374 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1028 (106802 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1021 (122385 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1264 (124349 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1114 (102472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1353 (122294 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1028 (111086 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1057 (182375 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1057 (110459 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1032 (128146 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1057 (151620 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1053 (233181 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1032 (280469 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1049 (142422 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1053 (126713 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1597 (100098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1016 (105603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1871 (112804 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1153 (112276 -> 100000)
+Warn: 184 atom(s) hit accel clamp on step 7, first atom 28 (307390 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 8, first atom 1002 (168874 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 9, first atom 458 (129050 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 10, first atom 24 (191106 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 11, first atom 1004 (107621 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 12, first atom 1020 (175267 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 13, first atom 1024 (207140 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1020 (118496 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1046 (240206 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 1017 (394652 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1049 (107988 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1062 (106453 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1049 (283407 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1049 (378423 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1024 (146503 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1032 (113425 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 1024 (342200 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1049 (192228 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1046 (148990 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1048 (178149 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1048 (378499 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1024 (126120 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1024 (169538 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1546 (131352 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1021 (158449 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1024 (190437 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1028 (234406 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1059 (114391 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1197 (109740 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1017 (216582 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1026 (113210 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1056 (109200 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1028 (134370 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1021 (393583 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1395 (628672 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1602 (232123 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1395 (462711 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1022 (108956 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1056 (133188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1600 (111998 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1055 (102636 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1056 (100961 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1034 (109490 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1057 (102609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1621 (108732 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1051 (132120 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1057 (109408 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1030 (151548 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1030 (109577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1033 (122309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1054 (113569 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1040 (172934 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 1, first atom 18 (267081 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 1004 (332206 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 3, first atom 455 (174344 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 4, first atom 464 (216931 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 5, first atom 1018 (119564 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 6, first atom 1006 (221136 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 7, first atom 1109 (104245 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 483 (172150 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 1109 (133843 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 1026 (192344 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1109 (142857 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 12, first atom 1052 (230877 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 455 (131037 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1004 (136423 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1007 (102471 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1023 (104074 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1110 (131395 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1404 (133814 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1018 (122307 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1393 (107603 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1274 (106397 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1299 (147647 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1384 (161728 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1404 (139838 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1299 (120017 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1395 (227927 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1404 (489572 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1393 (114269 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1404 (157454 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1395 (238498 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1438 (194871 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1394 (134930 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1408 (134789 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1408 (165668 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1401 (103498 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1404 (219531 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1404 (113659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1425 (108156 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1425 (121737 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1415 (209846 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1116 (178437 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1426 (149311 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1414 (122535 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1414 (138666 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1349 (109667 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1416 (113142 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1112 (121687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1426 (110052 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1405 (120084 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1408 (118530 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1426 (145579 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1426 (304824 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 720 (1567040 -> 100000)
+Warn: 213 atom(s) hit accel clamp on step 1, first atom 18 (267113 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 1004 (333392 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 3, first atom 456 (174191 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 63 (135497 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 1018 (117977 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 6, first atom 1006 (225082 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 7, first atom 35 (103465 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 484 (127054 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 1026 (220426 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1022 (102159 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1051 (133365 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 1051 (132291 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1030 (115726 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1004 (106735 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1004 (100806 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1023 (114813 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1051 (135841 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1051 (142024 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 1018 (122321 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1065 (121991 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1051 (137509 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1023 (231133 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1040 (119624 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1023 (134675 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1031 (124191 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1050 (140198 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1050 (173328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1411 (118526 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1023 (100173 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1034 (128547 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1034 (127414 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1275 (105041 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1054 (198581 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1411 (161167 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1019 (129181 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1404 (164821 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1411 (182451 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1061 (151895 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1061 (141527 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1061 (254772 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1036 (106068 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1412 (104858 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1034 (117364 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1063 (115757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1048 (106848 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1044 (111249 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1024 (113922 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1408 (109873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1028 (227469 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1415 (102942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1410 (103880 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.18 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5919 / 6038 solvent mols in 382 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42468 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1039 (106491 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1094 (126824 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1619 (131421 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1619 (109196 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1623 (116895 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1619 (120051 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1619 (108363 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1619 (174683 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1619 (102408 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 386 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43269 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.14 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5914 / 6037 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43603 ms
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 1034 (176874 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1076 (170904 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38199 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.16 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5917 / 6038 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42408 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1152 (120878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1670 (107570 -> 100000)
+Warn: 195 atom(s) hit accel clamp on step 7, first atom 18 (103997 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 8, first atom 1001 (210792 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 9, first atom 233 (127308 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 10, first atom 24 (217258 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 1001 (140266 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 12, first atom 1001 (138272 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1046 (104774 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1019 (107310 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 1042 (187761 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1016 (302511 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1045 (114906 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1023 (179537 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 22 (100149 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1047 (129214 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1028 (162672 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1061 (104762 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1057 (173205 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1046 (2087615 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1046 (435132 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1050 (121299 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1053 (103735 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1038 (100334 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1055 (206208 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1023 (103689 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1020 (209319 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1025 (177879 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1022 (182580 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1022 (251167 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1053 (121362 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1020 (143400 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1020 (182975 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1023 (141188 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1051 (274313 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1053 (139249 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1200 (306532 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1200 (186973 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1020 (132932 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1200 (145414 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1023 (102928 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1397 (102983 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1048 (106729 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1300 (101651 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1051 (108013 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1046 (113814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1046 (214131 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1046 (129445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1046 (173858 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1199 (136391 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1046 (167559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1046 (147610 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1152 (119613 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 7, first atom 18 (107098 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 8, first atom 1001 (257447 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 9, first atom 233 (127232 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 24 (181887 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 11, first atom 1001 (115019 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 1001 (124276 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 1057 (258878 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 1019 (135669 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 1038 (102241 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 1016 (257919 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1054 (211872 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1048 (110652 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1048 (153138 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1054 (140088 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1028 (143498 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1047 (230918 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1182 (103192 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1052 (153413 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1047 (172355 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1047 (109132 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1040 (109888 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1045 (152365 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1023 (168828 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1038 (124500 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1025 (358629 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1025 (170961 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1027 (102763 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1022 (114329 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1413 (157388 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1196 (221826 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1351 (111256 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1052 (124365 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1261 (101841 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1026 (102527 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1054 (226760 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1374 (109620 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1054 (161520 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1373 (106383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1054 (156075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1027 (140746 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1046 (292463 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1195 (127918 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1046 (177580 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1048 (215899 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1197 (119209 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1027 (136724 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1054 (115285 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1032 (187713 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1200 (125980 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1624 (113799 -> 100000)
+Warn: 210 atom(s) hit accel clamp on step 1, first atom 18 (269366 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 1003 (309427 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 3, first atom 236 (123056 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 4, first atom 464 (248537 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 5, first atom 1017 (110735 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 6, first atom 1005 (211128 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 1036 (441246 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 483 (118669 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 1025 (104548 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 1036 (101681 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1051 (324450 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1050 (190267 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1050 (122863 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 14, first atom 1031 (108501 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1272 (122482 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 468 (149331 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1057 (116496 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1017 (177004 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1057 (108800 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1347 (128849 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1022 (202146 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1057 (102367 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1004 (114963 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1294 (136855 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1347 (135262 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1017 (127064 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1022 (111925 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1022 (154802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1424 (159362 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1272 (225140 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1022 (534719 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1044 (123464 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1424 (264070 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1005 (126663 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1033 (122676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1403 (121352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1403 (101868 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1408 (135742 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1035 (100922 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1035 (107580 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1403 (156052 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1055 (137587 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1025 (103717 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1403 (157897 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1403 (116426 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1410 (117565 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1051 (262804 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1051 (125699 -> 100000)
+Warn: 158 atom(s) hit accel clamp on step 8, first atom 114 (262456 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 9, first atom 1004 (492068 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 10, first atom 460 (128798 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 1091 (150154 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 12, first atom 1004 (124385 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 309 (189982 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 1018 (149581 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 1010 (228372 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1018 (132309 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1004 (112416 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1010 (233518 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1104 (102334 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1014 (104602 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1009 (101528 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1052 (149275 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1249 (103759 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1270 (148745 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1008 (145176 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1274 (203909 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1302 (109566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1274 (254261 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 308 (130258 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1307 (101660 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1402 (103952 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1008 (106003 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1274 (134591 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1796 (105841 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1402 (167653 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1268 (217525 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1268 (293642 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1268 (106851 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1268 (221415 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1604 (124027 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1379 (184302 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1269 (155879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1620 (103295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1404 (124825 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1278 (108228 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1404 (109182 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1276 (147879 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1269 (154995 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1268 (145552 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1051 (307959 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1051 (133721 -> 100000)
+Warn: 163 atom(s) hit accel clamp on step 8, first atom 114 (263009 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 9, first atom 1004 (569018 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 10, first atom 0 (116868 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 1008 (105442 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 1202 (183145 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 917 (128466 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1167 (105025 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1004 (203925 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1004 (174508 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1018 (126990 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1202 (127345 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1005 (100338 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1274 (1007917 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1292 (131522 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1402 (161232 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1113 (121181 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1274 (343067 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1274 (165875 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1393 (116926 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1274 (126307 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1274 (390978 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1274 (341003 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1274 (280203 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1275 (141601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1582 (102971 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1281 (110366 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1005 (121678 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1275 (101571 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1605 (106858 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1751 (106204 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1402 (101060 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1604 (254901 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1111 (118540 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1402 (148566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1820 (179667 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1751 (108842 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1420 (100112 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1820 (187739 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1291 (176333 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1400 (114179 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1152 (119582 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 7, first atom 18 (109519 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 8, first atom 1001 (262551 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 9, first atom 233 (127118 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 24 (162768 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 1001 (107226 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 12, first atom 1001 (120678 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1050 (106095 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 400 (122821 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1042 (120754 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1016 (321608 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1048 (108293 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1048 (176506 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1267 (125023 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1045 (112309 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1028 (197803 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1048 (104220 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1062 (120086 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1046 (112627 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1047 (145076 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1195 (134676 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1037 (118981 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1045 (101873 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1020 (146599 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1055 (106172 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1055 (111925 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1195 (154540 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1113 (229833 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1020 (162329 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1020 (210182 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1195 (148458 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1055 (184974 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1020 (255071 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1055 (161878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1106 (119074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1196 (172369 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1198 (122968 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1198 (109481 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1262 (106723 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1372 (107820 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1046 (221255 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1054 (235766 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1054 (152569 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1195 (105626 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1046 (164219 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1048 (115527 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1052 (110661 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1046 (106950 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.34 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6044 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43052 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 1029 (193508 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1029 (119115 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (172586 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1607 (114961 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1607 (106882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1607 (121891 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1607 (113993 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.32 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5921 / 6043 solvent mols in 375 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42848 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.30 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5918 / 6042 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42961 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1057 (100276 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1073 (177217 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.32 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5921 / 6043 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40480 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.32 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5921 / 6043 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40828 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1162 (150193 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1672 (172953 -> 100000)
+Warn: 203 atom(s) hit accel clamp on step 10, first atom 18 (168099 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 11, first atom 31 (113652 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 12, first atom 233 (125497 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 13, first atom 24 (107498 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 465 (144180 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 15, first atom 306 (122880 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 16, first atom 24 (201468 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1002 (140317 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 1002 (175360 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 465 (102857 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 20, first atom 1048 (185708 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1048 (103285 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 90 (100076 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 1042 (129322 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1057 (153939 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1023 (275055 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1023 (184307 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1023 (337465 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 1045 (477826 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 1023 (237584 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1023 (126301 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1048 (177483 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1049 (142736 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1002 (143375 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1062 (133095 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1057 (361786 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1031 (100686 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1027 (111647 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1049 (122134 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1057 (114794 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1036 (116054 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1057 (138206 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1600 (125398 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1045 (115880 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1032 (239226 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 45, first atom 1022 (113472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1050 (255796 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 47, first atom 1032 (109019 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1021 (112083 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1045 (130593 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1058 (725716 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1058 (108016 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1058 (165957 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1054 (105201 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1022 (101309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1054 (100002 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 58, first atom 1019 (142093 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1030 (140955 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1031 (104686 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1056 (145057 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 65, first atom 1039 (119594 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 66, first atom 1046 (331839 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1057 (162575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1057 (111394 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1054 (126625 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1062 (103358 -> 100000)
+Warn: 210 atom(s) hit accel clamp on step 1, first atom 18 (262515 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 2, first atom 1000 (353694 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 3, first atom 233 (121251 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 461 (257183 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 5, first atom 1014 (115239 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 6, first atom 1002 (116097 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 7, first atom 1033 (351697 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 8, first atom 481 (142084 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 1022 (123513 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 1018 (106838 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1022 (117405 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1047 (215982 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1047 (195075 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1002 (139463 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1001 (111358 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1019 (157032 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1033 (103112 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1014 (118158 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1052 (109668 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1036 (272942 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1022 (132137 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1054 (213727 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1029 (129493 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1029 (123447 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1393 (102974 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1049 (167644 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1048 (178346 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1048 (165050 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1054 (300023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1054 (326231 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1055 (102636 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1031 (591121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1397 (124290 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1020 (123399 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1002 (158684 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1391 (110772 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1050 (106115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1390 (104788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1052 (230068 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1052 (114373 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1391 (193001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1402 (194792 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1045 (120597 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1046 (150154 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1046 (109395 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1046 (137178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1027 (132471 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1045 (168881 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1050 (119195 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1267 (138287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1394 (105383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1046 (126906 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1335 (224028 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 6, first atom 18 (125236 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 7, first atom 1000 (227514 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 8, first atom 233 (128360 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 9, first atom 24 (141768 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 1004 (135717 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 306 (108072 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 1022 (496496 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1018 (137112 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 1014 (132904 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1015 (238978 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1048 (109909 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1047 (112683 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1047 (203717 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1105 (104359 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1146 (212880 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1046 (322824 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1046 (311226 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1044 (144942 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1036 (102071 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1246 (103637 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1049 (273963 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1539 (123400 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1024 (193377 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1719 (105603 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1393 (205170 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1864 (255325 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1864 (170237 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1392 (101469 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1603 (117326 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1022 (144540 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1000 (109228 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1048 (107930 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1053 (114108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1266 (347293 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1030 (328411 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 1261 (121344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1053 (120031 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1053 (138290 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1596 (103601 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1387 (100703 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1194 (103175 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1194 (101087 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1045 (106807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1046 (133503 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1014 (219733 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1050 (111738 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1237 (322518 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1237 (136150 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (183244 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1607 (180156 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 8, first atom 18 (136303 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 9, first atom 31 (104741 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 10, first atom 457 (103162 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 11, first atom 24 (103536 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 12, first atom 1019 (321579 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 13, first atom 228 (266733 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 14, first atom 1023 (1071205 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1019 (462622 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1019 (249917 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1042 (151986 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1019 (118136 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 22 (103235 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1025 (235581 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1045 (145964 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1031 (104615 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1023 (236707 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1019 (123143 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1046 (536068 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1050 (235142 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1019 (107278 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1053 (132414 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1045 (133184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1027 (101194 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1023 (746675 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1023 (108113 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1388 (755099 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1022 (105011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1113 (119473 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1022 (126285 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1022 (124064 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1287 (112769 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1329 (146137 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1047 (124352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1056 (311296 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1046 (110383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1022 (186847 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1020 (206448 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1021 (185002 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1021 (636785 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1022 (117225 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1046 (106790 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 50, first atom 1045 (136372 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1025 (138960 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 52, first atom 1025 (117612 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1045 (273313 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1057 (124927 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1878 (109929 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 56, first atom 1046 (235960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1057 (117271 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1048 (115638 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1047 (123178 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1053 (105783 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1042 (120338 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 62, first atom 1042 (171517 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 64, first atom 1024 (240611 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1201 (124807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1200 (200183 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1023 (120358 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1030 (106450 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1051 (119615 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1051 (120301 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1046 (109699 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1051 (113922 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1196 (142812 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1046 (129520 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1612 (125065 -> 100000)
+Warn: 212 atom(s) hit accel clamp on step 1, first atom 18 (271061 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 1000 (329805 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 3, first atom 233 (126725 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 461 (270697 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 1014 (111770 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 6, first atom 1002 (186925 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 7, first atom 1033 (449784 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 8, first atom 1022 (277826 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 9, first atom 1041 (213051 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 1018 (101363 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1047 (165885 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 1014 (109748 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 452 (180316 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1027 (120030 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 1019 (108873 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 465 (150745 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1036 (102172 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1014 (146499 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 462 (132890 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1036 (102443 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 451 (137867 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 451 (158612 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 454 (113970 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1286 (115123 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1029 (204162 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1037 (177229 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1020 (105636 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1328 (140244 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1328 (278869 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1412 (577146 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1033 (100112 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1260 (100086 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1034 (125480 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1317 (113232 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1391 (144185 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1395 (126272 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1390 (409836 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1002 (129847 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1391 (251480 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1037 (118801 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1052 (237249 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1052 (104409 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1390 (259139 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1044 (109934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1397 (237306 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 457 (134327 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 47, first atom 1040 (138141 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1392 (100206 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1030 (131414 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1318 (135320 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1390 (107319 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1027 (116357 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1391 (114311 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 54, first atom 1391 (113127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1395 (119782 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1398 (134225 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1338 (126792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1396 (167196 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1338 (121143 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1400 (112689 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1396 (148157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1396 (123020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1391 (173028 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1390 (113438 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1392 (108570 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1392 (150301 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1392 (172519 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1396 (126942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 84, first atom 1396 (128396 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1391 (109371 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1393 (102624 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1237 (309594 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1237 (130930 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (180976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1607 (162919 -> 100000)
+Warn: 195 atom(s) hit accel clamp on step 8, first atom 18 (108498 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 9, first atom 1001 (353031 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 10, first atom 452 (104704 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 11, first atom 24 (209565 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 12, first atom 1001 (112828 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 13, first atom 228 (180894 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 1023 (704764 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 1001 (278914 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1001 (143587 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1019 (130386 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1048 (355542 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1048 (102500 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 1040 (101740 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1049 (103703 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1002 (170634 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1267 (321357 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1002 (208905 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 1002 (197928 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1050 (286955 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1047 (105112 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1391 (118711 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1037 (104855 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1038 (122278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1045 (177562 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1195 (111591 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1388 (143676 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1782 (175366 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1113 (109159 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1020 (147334 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1261 (128059 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1586 (112739 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1020 (119833 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1059 (146504 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1195 (101095 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1255 (131355 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1045 (187073 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1046 (115112 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1056 (136819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1807 (114898 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1195 (153686 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1057 (277807 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1045 (229793 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1201 (127220 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1045 (137819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1052 (111755 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1057 (123672 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1046 (125104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1046 (117418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1052 (107609 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.34 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6044 solvent mols in 380 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43087 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1071 (247342 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1609 (166174 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1609 (169889 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1609 (104892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1609 (122621 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1609 (190245 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.32 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5921 / 6043 solvent mols in 387 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43514 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.30 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5918 / 6042 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42827 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 1049 (133549 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1073 (140735 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 1623 (128921 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1630 (112570 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1797 (104002 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.32 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5921 / 6043 solvent mols in 391 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43386 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.32 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5921 / 6043 solvent mols in 374 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42663 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1337 (258624 -> 100000)
+Warn: 195 atom(s) hit accel clamp on step 7, first atom 18 (105107 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 8, first atom 1000 (213912 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 9, first atom 233 (127253 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 1014 (109843 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 1000 (136294 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 913 (103563 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 1022 (1965068 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 681 (305096 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1041 (369300 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 1015 (209911 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1047 (138896 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1047 (219811 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1027 (124205 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1046 (190259 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1022 (328066 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1022 (232704 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1022 (132285 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1037 (111908 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1044 (127542 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1039 (126933 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1022 (110650 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1044 (133893 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1201 (121592 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1024 (112803 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1019 (139819 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1268 (181100 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1263 (191523 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1071 (117538 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1054 (104439 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1053 (154301 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1054 (138761 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1275 (148836 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1047 (128584 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1015 (111705 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1021 (101724 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 42, first atom 1022 (231403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1610 (103737 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1030 (171947 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1196 (105147 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1198 (105403 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1030 (137720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1616 (169517 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1616 (107368 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1052 (134674 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1196 (104080 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1612 (222879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1044 (138196 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1048 (123263 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1320 (105750 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1796 (103327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1196 (105309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1044 (105824 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1045 (110276 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1045 (117064 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1160 (673875 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1160 (107128 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1160 (117218 -> 100000)
+Warn: 197 atom(s) hit accel clamp on step 7, first atom 18 (101010 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 8, first atom 1001 (152092 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 9, first atom 233 (127204 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 10, first atom 24 (217427 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 11, first atom 1001 (162866 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 12, first atom 914 (123889 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1023 (544278 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 1019 (203605 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1045 (130670 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1016 (429158 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1019 (111010 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1048 (128658 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1267 (2111884 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1045 (159521 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1045 (102936 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 1040 (112845 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1045 (526590 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1045 (270709 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1041 (123471 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1037 (174268 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1019 (139439 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1023 (144933 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1019 (124318 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1020 (109659 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1023 (129548 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1019 (104493 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1392 (117884 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1020 (206551 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1020 (139116 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1031 (115978 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1544 (133777 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1019 (105151 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1544 (115129 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1016 (129545 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1020 (114046 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1028 (139841 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1046 (312927 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1197 (106492 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1022 (101667 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1594 (106103 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1031 (151448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1268 (293710 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1195 (104969 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1373 (150609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1597 (114680 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1380 (100930 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1149 (595904 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1149 (122628 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 4, first atom 18 (149037 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 5, first atom 1026 (1219874 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 233 (130697 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 7, first atom 465 (192979 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 1014 (128387 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 9, first atom 1018 (171874 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1022 (209279 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 11, first atom 1018 (117899 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1033 (103090 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 1015 (490581 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1047 (319103 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1036 (102861 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1379 (305814 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1047 (136159 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1245 (106345 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1046 (151632 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1046 (146416 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1268 (115328 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1045 (137367 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1055 (105823 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1022 (113990 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1022 (168841 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1037 (149901 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1393 (225982 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1393 (138658 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1022 (116600 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1247 (109140 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1048 (107862 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1019 (273915 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1019 (268606 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1404 (147333 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1614 (109004 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1056 (286075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1053 (104395 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1030 (121736 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1216 (106430 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1053 (121239 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1059 (204624 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1045 (109247 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1393 (153156 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1021 (100762 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1021 (106388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1398 (147484 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1319 (115665 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1051 (204600 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1338 (142805 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1393 (221856 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1053 (129326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1402 (104688 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1046 (101983 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1200 (109887 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1054 (103663 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1024 (116190 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1239 (373732 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1239 (158207 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 9, first atom 18 (139098 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 10, first atom 1001 (142477 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 11, first atom 233 (129606 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 12, first atom 1001 (104908 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 13, first atom 1019 (325027 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 14, first atom 306 (189626 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 24 (116171 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 17 (100602 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1004 (128352 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 1015 (105014 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1015 (165862 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 1048 (207568 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1015 (128648 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1028 (102591 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1023 (177568 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1072 (107449 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 1026 (105989 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1019 (125525 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1019 (128350 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1041 (101549 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1019 (246749 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1019 (266850 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1311 (109570 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1204 (105767 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1020 (268696 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1199 (146725 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1269 (163819 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1263 (407350 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1031 (130602 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1277 (139757 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 1019 (165546 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1016 (101556 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1269 (686457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1269 (829850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1269 (204900 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1046 (137536 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1031 (113931 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1021 (112639 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1031 (146693 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1019 (167916 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1019 (155262 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1019 (183687 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1045 (132061 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1045 (114308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1610 (101967 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1019 (201848 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1026 (100633 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1046 (114270 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1046 (452867 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1046 (222324 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1046 (141933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1046 (127022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1020 (100030 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1068 (206918 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1078 (109710 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1192 (121799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1192 (132674 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 6, first atom 18 (104493 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 1007 (146124 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 8, first atom 463 (129260 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 9, first atom 24 (118454 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 1007 (113723 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 11, first atom 920 (153068 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1025 (121329 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1025 (116216 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1048 (270171 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1022 (285774 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1055 (145000 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1054 (122036 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1034 (336747 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1048 (104653 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1401 (185799 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1053 (432492 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1053 (169354 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1051 (121408 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1044 (106280 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1061 (103742 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1029 (231199 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1031 (108262 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1058 (144295 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1286 (100172 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1029 (221323 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1029 (173845 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1392 (108177 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1037 (128441 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1026 (295761 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1026 (115665 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1541 (130239 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1029 (145656 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1022 (143774 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1593 (113885 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1056 (253693 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1056 (107315 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1056 (139920 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1056 (108685 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1051 (101218 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1027 (148447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1055 (127258 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1285 (135213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1051 (127846 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1055 (135201 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1240 (362667 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1240 (151565 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1628 (117357 -> 100000)
+Warn: 210 atom(s) hit accel clamp on step 16, first atom 28 (314848 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 17, first atom 1002 (1038591 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 18, first atom 313 (141920 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 19, first atom 1002 (179100 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 20, first atom 1004 (148709 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 21, first atom 915 (124184 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 22, first atom 1024 (1112403 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 23, first atom 1016 (117032 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 1043 (346139 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 25, first atom 1043 (288365 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 1049 (463305 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 27, first atom 1049 (546076 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 28, first atom 1048 (102859 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 29, first atom 1029 (415326 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1024 (1013422 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 31, first atom 1024 (133660 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 32, first atom 1051 (505125 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 33, first atom 1049 (102797 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 34, first atom 1046 (120816 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1002 (121094 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1037 (102575 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 37, first atom 1029 (120805 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 38, first atom 1039 (189889 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 39, first atom 1024 (273163 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1024 (275765 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1060 (135804 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1056 (102721 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1271 (132315 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 1038 (102400 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1063 (107614 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1061 (122645 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1062 (141562 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 49, first atom 1037 (112318 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1020 (105683 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1267 (102427 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1198 (213418 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1596 (105305 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1198 (120596 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1358 (117416 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1024 (144484 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1023 (100382 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1596 (131923 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1047 (422385 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1047 (107120 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1443 (114136 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1047 (106841 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1596 (142043 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1034 (148091 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1044 (105653 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1201 (105467 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1047 (149842 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1049 (129942 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1049 (146698 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1160 (675033 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1160 (108861 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1160 (107932 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 7, first atom 28 (308826 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 8, first atom 1001 (218321 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 9, first atom 233 (127537 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 10, first atom 24 (138036 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 11, first atom 1001 (170350 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 306 (129926 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 1023 (1581938 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 14, first atom 682 (182034 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1042 (227732 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1016 (392492 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1007 (127006 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 1048 (332444 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1028 (220512 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1028 (115604 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1045 (119140 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1056 (124176 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1047 (468442 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1045 (171237 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1046 (150176 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1041 (125637 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1023 (137822 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1023 (116515 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1025 (287694 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1025 (115138 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1020 (152835 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1023 (136321 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1287 (121930 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1027 (162089 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1020 (367180 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1020 (545021 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1373 (183161 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1392 (516138 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1398 (149750 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1262 (109135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1038 (100785 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1784 (101587 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1031 (126467 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1054 (122025 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1617 (124009 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1023 (104328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1198 (307123 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1053 (113430 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1392 (384118 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1392 (135917 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1392 (130499 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1046 (833370 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1051 (113690 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1051 (101448 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1046 (154965 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1046 (185344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1046 (1114950 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 68, first atom 1046 (120979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1046 (131487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1200 (100479 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1596 (114055 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1020 (191881 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1218 (182851 -> 100000)
+Warn: 203 atom(s) hit accel clamp on step 9, first atom 18 (320394 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 10, first atom 1004 (112176 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 11, first atom 233 (129510 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 12, first atom 1002 (119486 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 13, first atom 1016 (115737 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 14, first atom 914 (112917 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 15, first atom 1016 (106910 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 683 (117658 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1016 (266145 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 1049 (596927 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1049 (273984 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 1048 (105366 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1049 (138801 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1046 (151309 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1046 (166841 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1046 (105836 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1051 (118546 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1039 (108258 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1046 (219478 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1038 (114207 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1041 (140139 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1024 (166894 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1596 (145907 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1038 (139139 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1198 (134432 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1599 (127010 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1039 (141634 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1039 (122231 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1060 (142914 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1032 (105372 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1048 (115564 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1599 (158676 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1601 (125326 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1201 (103138 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1380 (145712 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1199 (150014 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1032 (170771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1032 (143204 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1032 (451932 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1381 (110426 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1032 (235528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1029 (146314 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1856 (101275 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1039 (138575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1620 (185465 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1049 (112361 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1032 (189774 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1050 (105388 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.33 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6043 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41499 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1070 (280104 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1212 (139864 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1604 (143722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1604 (103458 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1604 (127194 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1604 (114222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1604 (152819 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.31 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6043 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42774 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.29 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5920 / 6042 solvent mols in 378 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42717 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1030 (117548 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1584 (105514 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1246 (150364 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1580 (111200 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 6, first atom 1246 (107648 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1780 (125968 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1580 (155982 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.31 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6043 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43011 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.31 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6043 solvent mols in 375 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42960 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1019 (188153 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1217 (176246 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 11, first atom 18 (353634 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 12, first atom 1015 (197079 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 13, first atom 452 (126920 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 14, first atom 60 (133927 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 15, first atom 1015 (131213 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 16, first atom 1016 (150372 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1023 (106143 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 18, first atom 1015 (103210 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 1015 (175009 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1106 (161132 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1016 (169933 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1037 (100527 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1047 (151380 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1028 (102664 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1037 (116089 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1037 (117104 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1002 (189385 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1002 (273246 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1001 (154470 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1001 (128162 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1002 (107539 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1199 (265272 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1045 (192466 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1060 (347875 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1037 (101625 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1021 (100298 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1050 (464365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1045 (112696 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1045 (109559 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1045 (110934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1542 (116643 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1027 (105690 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1032 (110817 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1020 (129322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1181 (183232 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1046 (226984 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1390 (374728 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1181 (278478 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1181 (103682 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1045 (371473 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1045 (184052 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1045 (197355 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1045 (119949 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1045 (145391 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1045 (157754 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1058 (111228 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1042 (153261 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1197 (107563 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1045 (100220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1051 (108018 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 68, first atom 1051 (261935 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 69, first atom 1045 (142933 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1049 (101733 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1048 (123217 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1048 (188040 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 88, first atom 1052 (116034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 93, first atom 1046 (101956 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1067 (193648 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1077 (116443 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1191 (103135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1191 (111510 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 11, first atom 18 (161074 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 12, first atom 31 (116404 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 13, first atom 457 (155984 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 14, first atom 1008 (137838 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 15, first atom 1024 (165928 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 16, first atom 918 (135121 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 24 (297369 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1020 (223964 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 19, first atom 1053 (277831 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 20, first atom 1006 (118330 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1006 (100907 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1050 (139370 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1020 (111237 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1356 (2626631 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1026 (987919 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1006 (105220 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1033 (119346 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1050 (293522 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1050 (105716 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1066 (115099 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1050 (102511 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1032 (202948 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1035 (112072 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1032 (124794 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1032 (102960 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 1020 (121229 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1395 (120730 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1536 (107591 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1025 (143938 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1025 (118370 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1050 (119063 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1025 (2089800 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1025 (1043877 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1026 (161615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1390 (392163 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1039 (105289 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1384 (113699 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1252 (100302 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1602 (106860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1033 (204636 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1033 (277955 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1033 (169450 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1058 (133280 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 69, first atom 1056 (104741 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1053 (104256 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1802 (165167 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1802 (142624 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1047 (139534 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1061 (126624 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1151 (127680 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1665 (137101 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 8, first atom 18 (103763 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 9, first atom 1000 (162673 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 10, first atom 451 (152437 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 11, first atom 24 (153626 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 12, first atom 1000 (105272 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 13, first atom 3 (104946 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 466 (184954 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 1006 (143493 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 1014 (103856 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 1006 (113629 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 1014 (145672 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1005 (224319 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1005 (204272 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1009 (108629 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1026 (123660 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 23, first atom 1002 (103290 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1002 (117077 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1047 (261461 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1044 (106919 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1048 (138566 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1038 (124284 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1261 (119258 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1393 (132956 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1000 (168286 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1014 (148018 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1266 (123305 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1047 (132543 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1001 (418508 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1019 (153328 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1055 (131240 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1055 (209790 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 39, first atom 1018 (113179 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1055 (266241 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1019 (2090494 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1019 (638644 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1268 (116066 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1388 (117091 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1022 (103499 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1019 (106624 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1019 (119549 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1000 (120218 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1261 (192013 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1022 (104693 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1050 (207767 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1590 (124859 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1392 (104293 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1045 (177076 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 62, first atom 1393 (218855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1027 (122474 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1024 (150457 -> 100000)
+Warn: 218 atom(s) hit accel clamp on step 1, first atom 18 (288424 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 2, first atom 1006 (355279 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 3, first atom 233 (128248 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 4, first atom 466 (274344 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 5, first atom 1006 (103051 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 6, first atom 1008 (220762 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 1024 (219392 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 8, first atom 486 (135285 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 1028 (257584 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 1202 (126231 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1042 (101245 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 1202 (120496 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 456 (110093 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1033 (117586 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1007 (458144 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1006 (124138 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1042 (114772 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 1060 (203534 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1045 (116375 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1186 (100295 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1043 (100620 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 22, first atom 1006 (144178 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1033 (107718 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1393 (751066 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1026 (131347 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1289 (209009 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1382 (143609 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1060 (101310 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1024 (117289 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1060 (374361 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1293 (201844 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1383 (141689 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1047 (107714 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1025 (192829 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1382 (143492 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1024 (115296 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1393 (137501 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1032 (376159 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1326 (139659 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1051 (113728 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1404 (109595 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1025 (181964 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1020 (120195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1051 (109085 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1032 (317598 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1032 (185141 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1026 (125510 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1396 (124992 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1395 (103280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1032 (129711 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1383 (108647 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1393 (395939 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1032 (131170 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1393 (122024 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1025 (105988 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1051 (134800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1051 (100335 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1024 (103905 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1024 (102707 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1024 (107989 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1399 (105471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1399 (120819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 91, first atom 1394 (118133 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1025 (2108886 -> 100000)
+Warn: 189 atom(s) hit accel clamp on step 1, first atom 114 (262529 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 1000 (378498 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 3, first atom 451 (174443 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 4, first atom 460 (289261 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 5, first atom 1014 (113643 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 1000 (105700 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 7, first atom 1051 (117768 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 480 (131898 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 1100 (138783 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 1055 (107428 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 11, first atom 1089 (205523 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 12, first atom 1100 (363531 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 451 (153152 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1100 (214833 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1014 (108990 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 464 (151505 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1100 (226037 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1100 (117982 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1095 (109419 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1389 (137428 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1001 (174162 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 1087 (102575 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 467 (106291 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1264 (127674 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1263 (223018 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1087 (110348 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1263 (239040 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1283 (140588 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1263 (238120 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1279 (214470 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 453 (183538 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1390 (482517 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1385 (206074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1590 (258779 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1405 (103155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1592 (105501 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1316 (141379 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1383 (129751 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1405 (101259 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1385 (290023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1373 (146693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1389 (152110 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1373 (117861 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1385 (100246 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1387 (251704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1387 (185980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1384 (106541 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1383 (134610 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1373 (107605 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1394 (121476 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1383 (105673 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1394 (104440 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1373 (118873 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 106, first atom 1373 (177312 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1151 (127687 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1665 (133151 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 8, first atom 18 (106435 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 9, first atom 1000 (399317 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 10, first atom 4 (147226 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 11, first atom 24 (174561 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 12, first atom 1000 (121557 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 13, first atom 1004 (227217 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 1001 (100618 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 1001 (158621 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 1041 (248972 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1015 (297756 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 1047 (114721 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1056 (193055 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1044 (108348 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1026 (114828 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1047 (128534 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1055 (109656 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1019 (122562 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1006 (122004 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1055 (153285 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1035 (105486 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1266 (209751 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1037 (145811 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1013 (109827 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1046 (139942 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1019 (133461 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1049 (113884 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1003 (101926 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1052 (123095 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1055 (361505 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1055 (138078 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1019 (203924 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1041 (186173 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1260 (118700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1266 (164409 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1052 (127154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1019 (137503 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1387 (174715 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1393 (155159 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1030 (100083 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1389 (118249 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1051 (100397 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1324 (100034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1024 (112713 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1324 (107181 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1045 (225752 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1045 (306090 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1324 (155553 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1267 (143301 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.28 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5924 / 6042 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40437 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1029 (112991 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1208 (111017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1605 (174900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1605 (104387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1605 (127952 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1605 (182834 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1605 (101475 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.26 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5922 / 6041 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38244 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.23 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5919 / 6040 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37781 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1031 (123808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1247 (163308 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.26 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5922 / 6041 solvent mols in 346 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37908 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.26 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5922 / 6041 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 37988 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1068 (159265 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1192 (112559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1192 (103081 -> 100000)
+Warn: 172 atom(s) hit accel clamp on step 6, first atom 18 (127508 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 7, first atom 1007 (175496 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 8, first atom 458 (108830 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 9, first atom 24 (155541 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 10, first atom 1011 (111851 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 920 (118531 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1025 (115693 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1025 (106509 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 1021 (128906 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 1022 (269409 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1055 (193450 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1078 (100266 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1048 (128663 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1034 (100346 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1037 (130736 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1264 (124222 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1053 (232814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1052 (2090346 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1052 (2081503 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1052 (228839 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1060 (112400 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1031 (193925 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1031 (155733 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1026 (121238 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1026 (161820 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1058 (105817 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1265 (126535 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1026 (274028 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1026 (268474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1026 (104600 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1026 (1720146 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1026 (342614 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1271 (112700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1027 (164643 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1029 (124508 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1052 (155372 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1052 (216958 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1052 (171583 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1049 (105898 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1049 (106627 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1152 (100528 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 7, first atom 18 (101882 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 8, first atom 1001 (263748 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 9, first atom 207 (101072 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 10, first atom 24 (121967 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 11, first atom 1005 (152465 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1019 (149752 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1001 (103822 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 1019 (144660 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1042 (295447 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1003 (196753 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1045 (130488 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1037 (119039 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1037 (115956 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 1031 (110903 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1003 (155752 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1037 (103751 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1047 (126420 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1003 (100617 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1046 (297808 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1300 (126423 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1003 (102219 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1045 (130226 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1045 (130485 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1025 (110496 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1196 (110005 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1003 (227872 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1003 (411312 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1022 (100837 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1056 (108765 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1282 (141610 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1055 (216963 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1056 (127609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1593 (152555 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1045 (120435 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1025 (318714 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1025 (260891 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1596 (146757 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1025 (183222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1053 (106795 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1046 (105110 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1045 (121271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1053 (127588 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1027 (148188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1021 (127514 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1021 (101920 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1053 (160421 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1034 (105789 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1034 (146831 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1028 (103678 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1058 (104941 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1052 (100017 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1033 (101515 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1048 (178850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1054 (111404 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 6, first atom 114 (262712 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 7, first atom 1001 (273100 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 8, first atom 452 (130520 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 9, first atom 1088 (221214 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 1001 (100359 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 1101 (121109 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 1101 (223136 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1101 (180537 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1225 (150588 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1015 (112574 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1178 (357353 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1067 (107900 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 307 (135280 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1264 (175662 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1264 (248361 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1110 (105043 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1260 (209835 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1271 (100503 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1225 (105844 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1264 (165428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1317 (115255 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1176 (117850 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1267 (105471 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1265 (161831 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1271 (108328 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1181 (113078 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1264 (104155 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1108 (183437 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1181 (109934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1258 (186211 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1258 (119428 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1264 (175773 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1258 (131656 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1258 (126044 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1308 (120391 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1390 (195991 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1258 (129273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1297 (102864 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1297 (153782 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1387 (126942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1585 (107117 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.28 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6042 solvent mols in 392 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42462 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1042 (204426 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1234 (121521 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1600 (182424 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1600 (105340 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1600 (118528 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.26 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6041 solvent mols in 378 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42445 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.23 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5920 / 6040 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42434 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1037 (129494 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1623 (119138 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.26 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6041 solvent mols in 382 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43312 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.26 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6041 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42178 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1049 (228774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1054 (163749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1062 (102161 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 6, first atom 114 (262351 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 7, first atom 1007 (194914 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 8, first atom 458 (116836 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 1007 (167946 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 10, first atom 1007 (234019 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 313 (132533 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 12, first atom 1021 (114388 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1080 (100661 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1021 (126261 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1021 (112316 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1013 (225880 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1073 (124495 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1007 (100669 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1234 (129786 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1772 (106296 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1164 (191267 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1255 (155873 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1164 (155792 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1167 (125199 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1126 (146303 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1164 (184556 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1126 (109725 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1259 (100545 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1260 (123063 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1260 (106060 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1164 (708816 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1008 (128225 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1164 (118712 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1164 (116511 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1126 (103734 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1164 (304594 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1008 (138768 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1378 (100184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1585 (119608 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1385 (101734 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1265 (116151 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1532 (101726 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1164 (138700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1277 (129398 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1259 (283104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1263 (102227 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1385 (131326 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1137 (167181 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 7, first atom 18 (103303 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 8, first atom 1007 (191140 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 9, first atom 239 (127664 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 10, first atom 24 (171871 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 11, first atom 1007 (152545 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 1007 (102846 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 13, first atom 1029 (283940 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1025 (156803 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 15, first atom 1048 (206887 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1022 (356196 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1054 (122733 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 53 (227002 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 1061 (144348 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1051 (141881 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1037 (156539 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1193 (227128 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1167 (189691 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1061 (145867 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1051 (181199 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1051 (100425 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1167 (669800 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1062 (102828 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1051 (172703 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1031 (130644 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1257 (127035 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1063 (279189 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1061 (110226 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1263 (258508 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1026 (117335 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1063 (182194 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1053 (128144 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1167 (559338 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1061 (100634 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1028 (106338 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1052 (111010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1051 (131478 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1062 (149019 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1062 (116038 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1195 (101873 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1062 (207415 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1052 (101733 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1051 (116184 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1051 (957624 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1051 (141413 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1028 (160102 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1051 (115714 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1064 (290963 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1064 (138638 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1052 (151599 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1052 (137128 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1586 (105000 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1052 (302270 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1052 (103530 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1052 (386057 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1052 (142230 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1052 (184500 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1052 (110658 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 74, first atom 1051 (150145 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1052 (122135 -> 100000)
+Warn: 223 atom(s) hit accel clamp on step 11, first atom 18 (157161 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 12, first atom 31 (113509 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 13, first atom 239 (130100 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 14, first atom 1021 (155658 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 15, first atom 1025 (299642 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 16, first atom 1025 (299904 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1025 (102738 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 1021 (145582 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 19, first atom 1025 (127255 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1022 (305102 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 1025 (131746 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1053 (240328 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 1048 (190032 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1046 (131267 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1037 (163087 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 26, first atom 1051 (100917 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 1054 (116020 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1054 (152207 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1062 (108813 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1046 (103942 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 1055 (153583 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1051 (250617 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 33, first atom 1044 (111808 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1046 (122107 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1061 (189553 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1039 (110905 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1063 (222408 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1061 (105256 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1197 (176577 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1063 (251576 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1026 (129670 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1028 (136303 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1028 (112119 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1124 (138792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1051 (132848 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1050 (109922 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1259 (100652 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1121 (105038 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1051 (103279 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1271 (114025 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1061 (155287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1052 (136034 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1052 (106660 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1052 (114795 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1052 (210172 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1052 (293122 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1137 (167167 -> 100000)
+Warn: 192 atom(s) hit accel clamp on step 7, first atom 28 (307452 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 8, first atom 31 (101249 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 9, first atom 239 (128174 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 10, first atom 24 (186561 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 11, first atom 1007 (167770 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 12, first atom 920 (166666 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 1025 (127124 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 1025 (154303 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 15, first atom 1033 (136429 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 1022 (297958 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1054 (186866 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1054 (327261 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1056 (119812 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1056 (400550 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1037 (170545 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1029 (137969 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1053 (104759 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1044 (101995 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1625 (108218 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1054 (164031 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1054 (145140 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1061 (150724 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1026 (124033 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1031 (161854 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1383 (517193 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1051 (107658 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1404 (123820 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1044 (192649 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1026 (113778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1065 (208270 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1388 (146614 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1007 (110225 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1059 (122573 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1065 (122183 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1841 (106615 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1388 (173756 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1059 (126227 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1051 (118668 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1193 (107680 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1051 (108779 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1051 (747281 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1052 (279119 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1036 (108469 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1052 (105316 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1052 (349393 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1051 (123359 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1051 (371141 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1052 (987251 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1052 (471237 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1051 (139535 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1056 (106459 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1056 (128047 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1055 (133266 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.40 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5927 / 6046 solvent mols in 383 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43272 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1031 (271998 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1203 (132595 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1595 (141992 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1595 (119065 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1595 (130174 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.38 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6045 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40125 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.35 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5922 / 6044 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40345 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 1084 (503290 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1210 (104659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1237 (168342 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.38 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6045 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40427 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.38 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6045 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40110 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1132 (164481 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 7, first atom 18 (124741 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 8, first atom 31 (245531 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 9, first atom 63 (257428 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 10, first atom 24 (343759 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 11, first atom 37 (274827 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 12, first atom 35 (234219 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 20 (110735 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 14, first atom 60 (108164 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 15, first atom 20 (261385 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 16, first atom 1034 (136388 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 17, first atom 89 (131452 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 1037 (247839 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 1037 (275655 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 20, first atom 1046 (119922 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 21, first atom 1026 (108612 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 22, first atom 1036 (182171 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 23, first atom 63 (122625 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 24, first atom 1038 (208629 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 65 (108469 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 26, first atom 1025 (183226 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1025 (200040 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1020 (122894 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 1035 (716905 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 30, first atom 30 (187188 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 31, first atom 1025 (101511 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 32, first atom 1041 (963447 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 33, first atom 35 (113503 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 34, first atom 1025 (148365 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1035 (267268 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 36, first atom 1025 (206888 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 37, first atom 63 (126319 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 38, first atom 63 (123718 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 39, first atom 1037 (112512 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 40, first atom 1035 (103548 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1041 (326068 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 42, first atom 1035 (206503 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 43, first atom 1035 (158478 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1035 (134449 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 45, first atom 1026 (243623 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 46, first atom 1026 (346108 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1026 (108639 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 48, first atom 1032 (103220 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 49, first atom 1039 (108122 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 50, first atom 1046 (144959 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1026 (265305 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 52, first atom 1031 (212178 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 53, first atom 1026 (139544 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1061 (133278 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1037 (229830 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 56, first atom 1037 (234640 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1059 (149204 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 58, first atom 1038 (920108 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 59, first atom 1037 (103316 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 60, first atom 1042 (1139425 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 61, first atom 1042 (235234 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 62, first atom 35 (131428 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 63, first atom 1037 (148988 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 64, first atom 1033 (283297 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1036 (142349 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1037 (191800 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 67, first atom 1037 (438906 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1037 (199034 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 69, first atom 1037 (111508 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1046 (208115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1038 (245920 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 72, first atom 1036 (820177 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 73, first atom 1047 (166907 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 74, first atom 1036 (350012 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1042 (122189 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1042 (112974 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1036 (130642 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 80, first atom 1036 (112486 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1034 (246946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1054 (177598 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1035 (104156 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 86, first atom 1026 (145079 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1046 (274734 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 88, first atom 1035 (207246 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1035 (121763 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 91, first atom 1036 (103964 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1047 (114231 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1035 (111098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 99, first atom 1042 (103618 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 101, first atom 1035 (123178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 104, first atom 1035 (106502 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 106, first atom 1055 (101435 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 109, first atom 1033 (102675 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1424 (161227 -> 100000)
+Warn: 229 atom(s) hit accel clamp on step 11, first atom 18 (206146 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 12, first atom 31 (240535 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 13, first atom 63 (255056 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 14, first atom 39 (117650 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 15, first atom 35 (276695 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 16, first atom 35 (114149 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 17, first atom 20 (102920 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 18, first atom 63 (157374 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 19, first atom 20 (155871 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 20, first atom 1034 (101199 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 21, first atom 1040 (104571 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 22, first atom 61 (176601 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 23, first atom 1009 (207450 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1040 (190147 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 25, first atom 63 (105847 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 26, first atom 1028 (2115418 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 27, first atom 1039 (114033 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 28, first atom 1025 (231307 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 29, first atom 1025 (234068 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 30, first atom 1035 (256059 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 31, first atom 1026 (276176 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1036 (106416 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 33, first atom 1032 (131142 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 1036 (967434 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 35, first atom 1035 (136983 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 1054 (503298 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 37, first atom 1025 (193146 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1039 (146738 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 39, first atom 1032 (428619 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 40, first atom 1038 (187844 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 41, first atom 42 (112785 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 42, first atom 1032 (172600 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 43, first atom 1034 (940316 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 44, first atom 1034 (369606 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1034 (218986 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1038 (286946 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 47, first atom 1037 (112441 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1032 (205446 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 49, first atom 1031 (126232 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1027 (198826 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 51, first atom 1106 (148043 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 52, first atom 1026 (116570 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1026 (129019 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 54, first atom 1036 (116007 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 1032 (132009 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 56, first atom 1035 (150231 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 57, first atom 1044 (196912 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 58, first atom 1032 (448181 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 59, first atom 1032 (142120 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1032 (563544 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 61, first atom 1026 (160823 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1035 (152353 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1038 (177778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1046 (104786 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1046 (147634 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1027 (111005 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 68, first atom 1023 (102271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1106 (143953 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1055 (125465 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1026 (103507 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 75, first atom 1039 (113521 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1042 (127573 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1042 (119542 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1035 (122709 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1038 (105096 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 84, first atom 1034 (142230 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1026 (135378 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1053 (108980 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1053 (108743 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 90, first atom 1043 (156891 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1053 (216473 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 100, first atom 1035 (108277 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 101, first atom 1032 (196073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 105, first atom 1030 (123717 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1132 (164478 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 7, first atom 18 (102445 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 8, first atom 31 (243243 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 9, first atom 63 (257287 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 10, first atom 21 (231249 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 11, first atom 37 (193493 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 12, first atom 35 (247232 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 20 (113009 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 1032 (119623 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 15, first atom 20 (261724 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 16, first atom 1025 (103510 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 1027 (232124 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 18, first atom 1024 (115915 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1026 (239868 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1050 (159651 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 21, first atom 1028 (2101481 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 22, first atom 1026 (198656 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 23, first atom 23 (175785 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 1020 (136649 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 65 (233906 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 1025 (311276 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 27, first atom 42 (107856 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 28, first atom 59 (154983 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 29, first atom 1035 (103718 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 30, first atom 1025 (184303 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 31, first atom 60 (119474 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 32, first atom 63 (160671 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 33, first atom 1026 (176645 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 34, first atom 1039 (190000 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 35, first atom 1008 (115400 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 36, first atom 1026 (967524 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 37, first atom 1028 (412947 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1026 (121649 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 39, first atom 1022 (392672 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1027 (158938 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 1008 (134108 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 42, first atom 58 (173244 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 58 (166959 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 60 (122572 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1037 (113931 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1013 (127946 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 47, first atom 1037 (164395 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1029 (227647 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1036 (305111 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1036 (129447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1031 (113970 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1021 (109570 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 65 (162750 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1052 (461553 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 56, first atom 60 (111880 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 57, first atom 1034 (106533 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 58, first atom 63 (128383 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1052 (305637 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 60, first atom 1042 (138378 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1052 (221311 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 62, first atom 1054 (275078 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 63, first atom 1047 (108256 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 64, first atom 1052 (200363 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 65, first atom 1052 (478517 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 66, first atom 60 (131821 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 67, first atom 60 (131498 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 68, first atom 1052 (573249 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 69, first atom 1034 (103074 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 70, first atom 66 (131479 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 71, first atom 1025 (102774 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 72, first atom 1035 (127890 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 73, first atom 1035 (306396 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 74, first atom 1035 (191378 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 75, first atom 1035 (130586 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1035 (179090 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1052 (212510 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 78, first atom 1035 (107331 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 79, first atom 1052 (257825 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 80, first atom 1038 (147089 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 81, first atom 1052 (173693 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 82, first atom 1038 (104044 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1058 (619912 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 84, first atom 63 (152530 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 85, first atom 1038 (135238 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1053 (105897 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 87, first atom 1057 (228987 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 88, first atom 1057 (104085 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 89, first atom 1058 (109296 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 90, first atom 1053 (329609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1052 (178299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1053 (149699 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 93, first atom 1053 (205448 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 94, first atom 1068 (109881 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 1049 (233401 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 97, first atom 1053 (101651 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 98, first atom 1047 (282209 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 99, first atom 1047 (131151 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 100, first atom 1049 (110287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 101, first atom 1056 (166774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 105, first atom 1052 (527163 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 106, first atom 1053 (110390 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 107, first atom 1052 (312787 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 108, first atom 1052 (181343 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 109, first atom 1063 (127264 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 111, first atom 1052 (110188 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 113, first atom 1053 (106292 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 114, first atom 1055 (369222 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 115, first atom 1055 (118497 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 116, first atom 1052 (110136 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 117, first atom 1053 (102485 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 129, first atom 1050 (123691 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 142, first atom 1052 (446914 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 144, first atom 1052 (160979 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1132 (164495 -> 100000)
+Warn: 208 atom(s) hit accel clamp on step 7, first atom 18 (107784 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 8, first atom 31 (244443 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 9, first atom 63 (252381 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 10, first atom 24 (344033 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 11, first atom 22 (184318 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 12, first atom 35 (100912 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 13, first atom 20 (121131 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 1013 (140151 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 15, first atom 20 (111951 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 16, first atom 62 (115266 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 17, first atom 62 (106195 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 18, first atom 61 (275372 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 1037 (140116 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 1026 (192705 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1032 (219435 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 1036 (287193 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 23, first atom 37 (137478 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 1025 (110193 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 1040 (443397 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 26, first atom 1040 (208149 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 27, first atom 1025 (257375 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 28, first atom 1025 (116859 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 29, first atom 1032 (671725 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 30, first atom 1026 (1857147 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 1026 (137988 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 32, first atom 1036 (103007 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 60 (132478 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 34, first atom 58 (107005 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 60 (133994 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1041 (117164 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 37, first atom 1027 (189969 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 38, first atom 1027 (117401 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 39, first atom 1053 (281153 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1060 (305634 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 41, first atom 1027 (105946 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 42, first atom 1039 (116451 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 43, first atom 1039 (114229 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 1028 (359419 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 45, first atom 1035 (146525 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1040 (216554 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1038 (202626 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1028 (130537 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 49, first atom 1026 (123241 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 50, first atom 1031 (103337 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 51, first atom 1026 (306680 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1019 (189667 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1033 (103454 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1040 (250423 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1043 (158340 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1028 (249655 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 58, first atom 1036 (140877 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 59, first atom 1040 (132940 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1035 (109086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1052 (186642 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1026 (108463 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 63, first atom 1036 (107944 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1040 (123105 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 65, first atom 1035 (149158 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 66, first atom 1035 (101387 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1035 (265112 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 68, first atom 1027 (117406 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 69, first atom 1036 (153759 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1057 (297299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1057 (105849 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 73, first atom 1053 (435713 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 74, first atom 1026 (151666 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1049 (125804 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 76, first atom 1047 (161765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1060 (150826 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1058 (632399 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1053 (211127 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1058 (108035 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1036 (155725 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 84, first atom 1042 (277883 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1042 (105660 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 86, first atom 1026 (157359 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1042 (207190 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1059 (160466 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1056 (123184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1047 (337805 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1056 (110730 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1056 (100605 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 1056 (103074 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 100, first atom 1036 (129891 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 101, first atom 1058 (118704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 1042 (124178 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 103, first atom 1058 (112609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 106, first atom 1052 (138722 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1424 (161253 -> 100000)
+Warn: 227 atom(s) hit accel clamp on step 11, first atom 18 (179294 -> 100000)
+Warn: 88 atom(s) hit accel clamp on step 12, first atom 31 (241871 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 13, first atom 63 (254547 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 14, first atom 37 (112582 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 15, first atom 35 (179196 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 16, first atom 1025 (134884 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 17, first atom 20 (118998 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 18, first atom 56 (135379 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 19, first atom 20 (190133 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 63 (144096 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 1049 (121259 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 1040 (255058 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1040 (181639 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1040 (178502 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 25, first atom 1026 (132078 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 26, first atom 58 (149423 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 27, first atom 1038 (106787 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1026 (187247 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 29, first atom 1025 (130667 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 30, first atom 1025 (182013 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 1025 (101615 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 32, first atom 1036 (161161 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 33, first atom 1025 (120912 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1041 (118542 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1025 (115143 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 36, first atom 1007 (118702 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 1036 (280719 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 1036 (950052 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 39, first atom 1008 (113993 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 40, first atom 1038 (164357 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1047 (1328295 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 42, first atom 1035 (103357 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 43, first atom 63 (122985 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1038 (134298 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1047 (1629704 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 46, first atom 1053 (273511 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 47, first atom 1036 (189307 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 608 (239671 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1040 (117066 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1033 (245656 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1033 (103324 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1036 (126173 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1037 (110132 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1038 (189638 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1042 (186092 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1036 (125467 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1052 (172545 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 58, first atom 1033 (145043 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1052 (713547 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1053 (145715 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1036 (129895 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1036 (156984 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1039 (158581 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1039 (229228 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 65, first atom 1036 (350039 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1053 (242655 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1053 (208975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1037 (144353 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1506 (143047 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1053 (2098806 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1047 (238666 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 73, first atom 1037 (118370 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1047 (196017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1056 (432022 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1052 (139383 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 78, first atom 1038 (124084 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1056 (197806 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1053 (125923 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1053 (103186 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1053 (197524 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1048 (125796 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 84, first atom 877 (108730 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 85, first atom 1750 (160143 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1750 (147912 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 87, first atom 1053 (169617 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1750 (200041 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1750 (646203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1750 (766011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 92, first atom 1740 (112989 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 93, first atom 1054 (501835 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 95, first atom 1054 (161309 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 96, first atom 1054 (193138 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 97, first atom 1754 (111764 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 98, first atom 1056 (104103 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 1755 (126798 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 108, first atom 1057 (104389 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 127, first atom 1751 (115160 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 128, first atom 1751 (142423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1132 (161363 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 7, first atom 19 (113208 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 8, first atom 31 (245227 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 9, first atom 63 (254398 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 10, first atom 21 (167433 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 11, first atom 35 (143529 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 12, first atom 35 (109424 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 20 (130301 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 63 (204918 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 15, first atom 20 (162516 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 16, first atom 238 (111474 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1034 (144410 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 61 (353817 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 61 (178182 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1040 (162364 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1028 (1282780 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 22, first atom 27 (167504 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 23, first atom 1028 (511531 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 39 (325949 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 25, first atom 1025 (163123 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 26, first atom 1031 (114102 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 27, first atom 304 (110916 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 28, first atom 1035 (420473 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 29, first atom 307 (177028 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 294 (253165 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 31, first atom 304 (152917 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 32, first atom 1028 (270989 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 33, first atom 1043 (106080 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 34, first atom 1035 (281622 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 35, first atom 1009 (110092 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 36, first atom 1028 (322992 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 1036 (144110 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 324 (104072 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 39, first atom 1032 (188634 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 40, first atom 1047 (733919 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 41, first atom 1038 (124260 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 42, first atom 1025 (293347 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 43, first atom 1025 (205159 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 44, first atom 1032 (1009572 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 45, first atom 1037 (210283 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 46, first atom 1027 (110696 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 47, first atom 1025 (155351 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1025 (161060 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1025 (433913 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 50, first atom 1011 (124721 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1272 (126744 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 52, first atom 1025 (118642 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 53, first atom 1060 (100923 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1047 (142276 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 55, first atom 1045 (123521 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1045 (179073 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 57, first atom 1049 (122640 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1257 (109577 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1391 (297249 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 60, first atom 1047 (194626 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1191 (104000 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1035 (108564 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 63, first atom 1042 (112271 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 64, first atom 1035 (181567 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 65, first atom 1035 (190533 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 66, first atom 1035 (174333 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 67, first atom 1047 (114277 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 68, first atom 1030 (137633 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 69, first atom 1035 (119245 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1035 (102545 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1042 (146602 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 72, first atom 1042 (118167 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 73, first atom 1033 (122328 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 74, first atom 1052 (495116 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 75, first atom 1038 (102360 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 76, first atom 1035 (113716 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 77, first atom 534 (113191 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 78, first atom 1038 (115084 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 79, first atom 1069 (129830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 80, first atom 400 (134003 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 81, first atom 550 (261868 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 82, first atom 535 (103455 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 83, first atom 1055 (100850 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 84, first atom 1436 (171724 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 85, first atom 1446 (102716 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 86, first atom 1035 (100245 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 87, first atom 1436 (229929 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 88, first atom 567 (113651 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 89, first atom 1433 (121128 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 90, first atom 1242 (165279 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 91, first atom 539 (270393 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 92, first atom 539 (262319 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 93, first atom 1255 (128178 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 94, first atom 1434 (841873 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 95, first atom 1438 (131809 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 96, first atom 1144 (481997 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 97, first atom 1144 (865519 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 98, first atom 1051 (1044121 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 99, first atom 36 (354286 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 100, first atom 35 (168725 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 101, first atom 637 (263315 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 102, first atom 1035 (124675 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 103, first atom 1141 (123485 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 104, first atom 954 (159218 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 105, first atom 1035 (392688 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 106, first atom 1035 (618929 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 107, first atom 1035 (262716 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 108, first atom 1035 (474254 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 109, first atom 1035 (132744 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 110, first atom 1047 (115444 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 111, first atom 541 (345238 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 112, first atom 40 (233863 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 113, first atom 1035 (292269 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 114, first atom 1035 (188469 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 115, first atom 636 (127867 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 116, first atom 577 (121182 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 117, first atom 1310 (1188654 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 118, first atom 239 (154047 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 119, first atom 1036 (128599 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 120, first atom 372 (174354 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 121, first atom 1035 (167061 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 122, first atom 1041 (125387 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 123, first atom 555 (122797 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 124, first atom 338 (261534 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 125, first atom 1110 (115078 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 126, first atom 377 (349836 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 127, first atom 379 (130497 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 128, first atom 550 (118915 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 129, first atom 554 (159639 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 130, first atom 554 (153613 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 131, first atom 1093 (3374796 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 132, first atom 370 (141066 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 133, first atom 538 (198565 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 134, first atom 473 (347164 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 135, first atom 815 (348437 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 136, first atom 374 (150101 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 137, first atom 350 (135563 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 138, first atom 809 (263688 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 139, first atom 871 (121929 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 140, first atom 351 (102304 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 141, first atom 558 (167169 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 142, first atom 372 (117493 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 143, first atom 103 (262642 -> 100000)
+Warn: 91 atom(s) hit accel clamp on step 144, first atom 284 (236360 -> 100000)
+Warn: 107 atom(s) hit accel clamp on step 145, first atom 557 (260255 -> 100000)
+Warn: 115 atom(s) hit accel clamp on step 146, first atom 208 (251295 -> 100000)
+Warn: 140 atom(s) hit accel clamp on step 147, first atom 99 (131990 -> 100000)
+Warn: 142 atom(s) hit accel clamp on step 148, first atom 182 (101132 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 149, first atom 124 (121101 -> 100000)
+Warn: 188 atom(s) hit accel clamp on step 150, first atom 154 (137486 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 151, first atom 39 (342597 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 152, first atom 126 (347441 -> 100000)
+Warn: 239 atom(s) hit accel clamp on step 153, first atom 90 (175059 -> 100000)
+Warn: 234 atom(s) hit accel clamp on step 154, first atom 16 (263343 -> 100000)
+Warn: 278 atom(s) hit accel clamp on step 155, first atom 46 (259114 -> 100000)
+Warn: 286 atom(s) hit accel clamp on step 156, first atom 94 (124933 -> 100000)
+Warn: 315 atom(s) hit accel clamp on step 157, first atom 94 (139524 -> 100000)
+Warn: 388 atom(s) hit accel clamp on step 158, first atom 94 (133425 -> 100000)
+Warn: 388 atom(s) hit accel clamp on step 159, first atom 16 (266829 -> 100000)
+Warn: 445 atom(s) hit accel clamp on step 160, first atom 56 (160675 -> 100000)
+Warn: 490 atom(s) hit accel clamp on step 161, first atom 3 (257508 -> 100000)
+Warn: 560 atom(s) hit accel clamp on step 162, first atom 43 (310866 -> 100000)
+Warn: 586 atom(s) hit accel clamp on step 163, first atom 75 (328715 -> 100000)
+Warn: 645 atom(s) hit accel clamp on step 164, first atom 5 (346971 -> 100000)
+Warn: 650 atom(s) hit accel clamp on step 165, first atom 11 (128711 -> 100000)
+Warn: 704 atom(s) hit accel clamp on step 166, first atom 6 (170733 -> 100000)
+Warn: 763 atom(s) hit accel clamp on step 167, first atom 3 (124003 -> 100000)
+Warn: 839 atom(s) hit accel clamp on step 168, first atom 3 (122066 -> 100000)
+Warn: 834 atom(s) hit accel clamp on step 169, first atom 3 (260418 -> 100000)
+Warn: 933 atom(s) hit accel clamp on step 170, first atom 3 (263537 -> 100000)
+Warn: 976 atom(s) hit accel clamp on step 171, first atom 3 (270805 -> 100000)
+Warn: 1016 atom(s) hit accel clamp on step 172, first atom 14 (220340 -> 100000)
+Warn: 1038 atom(s) hit accel clamp on step 173, first atom 7 (478191 -> 100000)
+Warn: 1071 atom(s) hit accel clamp on step 174, first atom 4 (385538 -> 100000)
+Warn: 1115 atom(s) hit accel clamp on step 175, first atom 0 (301094 -> 100000)
+Warn: 1148 atom(s) hit accel clamp on step 176, first atom 3 (107126 -> 100000)
+Warn: 1171 atom(s) hit accel clamp on step 177, first atom 0 (144031 -> 100000)
+Warn: 1203 atom(s) hit accel clamp on step 178, first atom 1 (157163 -> 100000)
+Warn: 1214 atom(s) hit accel clamp on step 179, first atom 1 (310299 -> 100000)
+Warn: 1204 atom(s) hit accel clamp on step 180, first atom 0 (132324 -> 100000)
+Warn: 1262 atom(s) hit accel clamp on step 181, first atom 2 (260403 -> 100000)
+Warn: 1262 atom(s) hit accel clamp on step 182, first atom 2 (415004 -> 100000)
+Warn: 1265 atom(s) hit accel clamp on step 183, first atom 1 (266481 -> 100000)
+Warn: 1330 atom(s) hit accel clamp on step 184, first atom 1 (366006 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1132 (164473 -> 100000)
+Warn: 204 atom(s) hit accel clamp on step 7, first atom 19 (112524 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 8, first atom 31 (223805 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 9, first atom 63 (255395 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 10, first atom 18 (109626 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 11, first atom 35 (189607 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 1026 (103009 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 42 (116871 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 63 (240279 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 15, first atom 20 (187752 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 16, first atom 62 (108387 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1026 (211655 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 1028 (153608 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1037 (155219 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1026 (181525 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1028 (2115231 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 22, first atom 59 (136353 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 23, first atom 1026 (110876 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1025 (120281 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1025 (1200521 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 26, first atom 1026 (181466 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 27, first atom 1026 (127501 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 63 (108030 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 29, first atom 1026 (299902 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 1034 (246191 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 60 (153744 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 32, first atom 1026 (217025 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 33, first atom 1025 (144088 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 34, first atom 1025 (155116 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1025 (1845874 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 36, first atom 1025 (2043553 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 37, first atom 239 (132506 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 38, first atom 1035 (154120 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 39, first atom 1029 (153662 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 40, first atom 1029 (137529 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 41, first atom 1025 (107781 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 42, first atom 1036 (1238978 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 43, first atom 1027 (206168 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 44, first atom 1034 (1264964 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 45, first atom 58 (160103 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1053 (149609 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 47, first atom 1035 (142830 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1035 (309937 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1252 (210197 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 50, first atom 1034 (218447 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1025 (148131 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1031 (104167 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1059 (106660 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1032 (141977 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 55, first atom 1032 (100723 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1037 (198379 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 57, first atom 1036 (144700 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1257 (152654 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 59, first atom 1038 (221803 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 60, first atom 342 (169558 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 61, first atom 1045 (179388 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 62, first atom 1042 (142292 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1042 (168878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1046 (115114 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 65, first atom 1046 (257299 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1046 (107047 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1024 (111086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1032 (190020 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 1032 (134182 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1022 (254881 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 71, first atom 1022 (267816 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 72, first atom 1022 (216498 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 73, first atom 1022 (201885 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 74, first atom 1022 (100144 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 75, first atom 1033 (131982 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 76, first atom 1036 (101776 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 77, first atom 1054 (113417 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1285 (178300 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 79, first atom 1035 (101384 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1477 (130216 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1051 (106746 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1026 (434659 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 84, first atom 1026 (104093 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 85, first atom 1032 (500432 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 86, first atom 1032 (406778 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 87, first atom 1032 (179220 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 88, first atom 910 (104839 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 89, first atom 1036 (148549 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 90, first atom 1032 (201357 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 91, first atom 1032 (286416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1103 (189220 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 93, first atom 1032 (186216 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 94, first atom 1103 (164373 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 95, first atom 1034 (140842 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 96, first atom 1103 (461663 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 97, first atom 1103 (272484 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 98, first atom 1506 (175028 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 99, first atom 1103 (119610 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 100, first atom 1124 (121178 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 101, first atom 1124 (147025 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 102, first atom 137 (342994 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 103, first atom 146 (162479 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 104, first atom 1124 (492604 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 105, first atom 1092 (230427 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 106, first atom 1092 (104321 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 107, first atom 1092 (110093 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 108, first atom 16 (124552 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 109, first atom 1092 (158226 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 110, first atom 1033 (125659 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 111, first atom 1092 (127489 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 112, first atom 1100 (182064 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 113, first atom 598 (122238 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 114, first atom 1100 (143350 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 115, first atom 1100 (101071 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 116, first atom 1125 (102619 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 117, first atom 1021 (145028 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 118, first atom 1025 (284368 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 119, first atom 1157 (125515 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 120, first atom 1025 (257646 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 121, first atom 1027 (103738 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 122, first atom 792 (164363 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 123, first atom 560 (101911 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 124, first atom 559 (114194 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 125, first atom 1100 (328539 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 126, first atom 1025 (136142 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 127, first atom 1455 (146940 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 128, first atom 1025 (150259 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 129, first atom 1025 (182962 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 130, first atom 1025 (231791 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 131, first atom 1265 (101644 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 132, first atom 1093 (110360 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 133, first atom 1025 (113472 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 134, first atom 1128 (201614 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 135, first atom 1133 (118320 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 136, first atom 1252 (100412 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 137, first atom 1012 (100659 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 138, first atom 1012 (4144834 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 139, first atom 1557 (116044 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 140, first atom 1133 (173923 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 141, first atom 667 (170783 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 142, first atom 1048 (346186 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 143, first atom 663 (158912 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 144, first atom 1051 (1596402 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 145, first atom 1010 (140693 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 146, first atom 1050 (223516 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 147, first atom 56 (239709 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 148, first atom 1050 (147319 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 149, first atom 263 (347973 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 150, first atom 1009 (109472 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 151, first atom 273 (190996 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 152, first atom 63 (260156 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 153, first atom 161 (300082 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 154, first atom 1048 (208518 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 155, first atom 695 (256085 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 156, first atom 297 (119155 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 157, first atom 639 (114621 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 158, first atom 639 (136417 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 159, first atom 639 (101608 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 160, first atom 618 (243000 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 161, first atom 637 (351405 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 162, first atom 360 (125303 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 163, first atom 357 (233300 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 164, first atom 359 (116413 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 165, first atom 625 (199172 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 166, first atom 691 (107391 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 167, first atom 75 (179363 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 168, first atom 623 (118610 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 169, first atom 623 (241045 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 170, first atom 623 (379225 -> 100000)
+Warn: 90 atom(s) hit accel clamp on step 171, first atom 623 (152152 -> 100000)
+Warn: 93 atom(s) hit accel clamp on step 172, first atom 698 (217721 -> 100000)
+Warn: 104 atom(s) hit accel clamp on step 173, first atom 636 (137271 -> 100000)
+Warn: 120 atom(s) hit accel clamp on step 174, first atom 172 (247494 -> 100000)
+Warn: 123 atom(s) hit accel clamp on step 175, first atom 55 (266190 -> 100000)
+Warn: 129 atom(s) hit accel clamp on step 176, first atom 348 (126710 -> 100000)
+Warn: 130 atom(s) hit accel clamp on step 177, first atom 333 (191707 -> 100000)
+Warn: 138 atom(s) hit accel clamp on step 178, first atom 49 (136988 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 179, first atom 74 (133551 -> 100000)
+Warn: 175 atom(s) hit accel clamp on step 180, first atom 31 (104030 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 181, first atom 364 (114820 -> 100000)
+Warn: 186 atom(s) hit accel clamp on step 182, first atom 14 (346963 -> 100000)
+Warn: 201 atom(s) hit accel clamp on step 183, first atom 82 (216151 -> 100000)
+Warn: 214 atom(s) hit accel clamp on step 184, first atom 82 (337463 -> 100000)
+Warn: 240 atom(s) hit accel clamp on step 185, first atom 20 (259243 -> 100000)
+Warn: 244 atom(s) hit accel clamp on step 186, first atom 78 (161204 -> 100000)
+Warn: 313 atom(s) hit accel clamp on step 187, first atom 54 (124138 -> 100000)
+Warn: 334 atom(s) hit accel clamp on step 188, first atom 30 (166163 -> 100000)
+Warn: 335 atom(s) hit accel clamp on step 189, first atom 15 (125250 -> 100000)
+Warn: 398 atom(s) hit accel clamp on step 190, first atom 14 (105131 -> 100000)
+Warn: 409 atom(s) hit accel clamp on step 191, first atom 10 (152220 -> 100000)
+Warn: 456 atom(s) hit accel clamp on step 192, first atom 15 (149765 -> 100000)
+Warn: 503 atom(s) hit accel clamp on step 193, first atom 8 (302283 -> 100000)
+Warn: 501 atom(s) hit accel clamp on step 194, first atom 21 (116768 -> 100000)
+Warn: 568 atom(s) hit accel clamp on step 195, first atom 14 (319015 -> 100000)
+Warn: 612 atom(s) hit accel clamp on step 196, first atom 29 (414251 -> 100000)
+Warn: 672 atom(s) hit accel clamp on step 197, first atom 7 (131634 -> 100000)
+Warn: 712 atom(s) hit accel clamp on step 198, first atom 5 (182416 -> 100000)
+Warn: 746 atom(s) hit accel clamp on step 199, first atom 14 (227891 -> 100000)
+Warn: 773 atom(s) hit accel clamp on step 200, first atom 15 (122354 -> 100000)
+Warn: 833 atom(s) hit accel clamp on step 201, first atom 14 (381029 -> 100000)
+Warn: 844 atom(s) hit accel clamp on step 202, first atom 14 (334936 -> 100000)
+Warn: 890 atom(s) hit accel clamp on step 203, first atom 20 (132375 -> 100000)
+Warn: 906 atom(s) hit accel clamp on step 204, first atom 1 (196644 -> 100000)
+Warn: 990 atom(s) hit accel clamp on step 205, first atom 0 (104442 -> 100000)
+Warn: 1065 atom(s) hit accel clamp on step 206, first atom 8 (426821 -> 100000)
+Warn: 1098 atom(s) hit accel clamp on step 207, first atom 6 (340739 -> 100000)
+Warn: 1117 atom(s) hit accel clamp on step 208, first atom 2 (209109 -> 100000)
+Warn: 1105 atom(s) hit accel clamp on step 209, first atom 2 (253757 -> 100000)
+Warn: 1156 atom(s) hit accel clamp on step 210, first atom 1 (100108 -> 100000)
+Warn: 1207 atom(s) hit accel clamp on step 211, first atom 1 (266217 -> 100000)
+Warn: 1215 atom(s) hit accel clamp on step 212, first atom 1 (385067 -> 100000)
+Warn: 1217 atom(s) hit accel clamp on step 213, first atom 3 (265372 -> 100000)
+Warn: 1242 atom(s) hit accel clamp on step 214, first atom 1 (316444 -> 100000)
+Warn: 1239 atom(s) hit accel clamp on step 215, first atom 0 (311811 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.40 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5927 / 6046 solvent mols in 371 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39965 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1031 (274282 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1272 (142508 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1593 (145827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1031 (114158 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1593 (168494 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 7, first atom 1593 (158327 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1593 (224873 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.37 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6045 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40263 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.35 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5922 / 6044 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40197 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1055 (117938 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1610 (166365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1610 (128920 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1610 (125470 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1610 (100223 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.37 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6045 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40385 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.37 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5925 / 6045 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40554 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1422 (142835 -> 100000)
+Warn: 232 atom(s) hit accel clamp on step 11, first atom 18 (156261 -> 100000)
+Warn: 98 atom(s) hit accel clamp on step 12, first atom 31 (237184 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 13, first atom 63 (257295 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 14, first atom 24 (131861 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 15, first atom 35 (276081 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 16, first atom 3 (137104 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 42 (145400 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 63 (226614 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 19, first atom 20 (186805 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 20, first atom 62 (118016 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 21, first atom 1013 (105396 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 22, first atom 1049 (140688 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 23, first atom 58 (185011 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 1040 (1261319 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 25, first atom 304 (178185 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 26, first atom 1043 (541467 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 27, first atom 60 (128865 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 28, first atom 1014 (234054 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 29, first atom 1035 (672375 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 30, first atom 1041 (103127 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 31, first atom 1035 (130120 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 32, first atom 298 (263487 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 33, first atom 1032 (104928 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 34, first atom 41 (162472 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 35, first atom 1036 (312729 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 36, first atom 1040 (207903 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 37, first atom 1050 (468023 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 38, first atom 1036 (124695 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 39, first atom 1042 (103972 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1047 (143202 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 41, first atom 1038 (218079 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 42, first atom 1040 (104843 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1047 (997769 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 44, first atom 1046 (158968 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 45, first atom 1029 (334874 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 46, first atom 1029 (379217 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 47, first atom 1011 (298418 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 48, first atom 1038 (118032 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 49, first atom 1030 (358847 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1073 (133631 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 51, first atom 1035 (148893 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 52, first atom 1032 (158676 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 53, first atom 1011 (118652 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 54, first atom 1034 (110925 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 55, first atom 1032 (156598 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 56, first atom 1059 (463796 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 57, first atom 1046 (118922 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1047 (172612 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1049 (106156 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1246 (149986 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 61, first atom 1032 (124643 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1049 (338659 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1049 (132431 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 64, first atom 1036 (222492 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1047 (110752 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 66, first atom 1036 (213103 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 67, first atom 1036 (180042 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 69, first atom 1041 (291556 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1041 (323672 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 71, first atom 564 (132705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1053 (265019 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 73, first atom 1053 (228453 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1049 (191168 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1047 (105541 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 76, first atom 1469 (113240 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1038 (111201 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 78, first atom 1038 (149217 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 79, first atom 1054 (174078 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1495 (382472 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 81, first atom 596 (110690 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1495 (151380 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 83, first atom 1391 (105401 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 84, first atom 1043 (104381 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 85, first atom 1424 (152918 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1403 (192940 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 87, first atom 1404 (562991 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 88, first atom 1404 (397962 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 89, first atom 1388 (100370 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 90, first atom 1046 (563889 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 91, first atom 1404 (195304 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 92, first atom 1395 (106917 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 93, first atom 1397 (197493 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 94, first atom 481 (108166 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 95, first atom 1316 (370591 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 1389 (128441 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 97, first atom 1026 (111932 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 98, first atom 1389 (118737 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 99, first atom 1396 (127775 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 100, first atom 1054 (169313 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 101, first atom 1397 (232185 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 102, first atom 1397 (181214 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 103, first atom 1396 (140213 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 104, first atom 907 (157736 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 106, first atom 1472 (105238 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 107, first atom 1396 (129318 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 108, first atom 1397 (100140 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 110, first atom 1397 (103148 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 111, first atom 539 (164523 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 112, first atom 1388 (136930 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 113, first atom 1388 (154248 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1450 (236465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 115, first atom 1450 (102131 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 116, first atom 1302 (120920 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 117, first atom 1052 (139863 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 118, first atom 1450 (143803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 119, first atom 1317 (104125 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 120, first atom 1394 (125622 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 121, first atom 1396 (102171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 122, first atom 1434 (156030 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 123, first atom 1394 (102339 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 124, first atom 1434 (140603 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 125, first atom 1394 (124164 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 127, first atom 1434 (417576 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 129, first atom 1434 (596088 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 130, first atom 1434 (237972 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 131, first atom 1304 (132728 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 132, first atom 1434 (160630 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 133, first atom 1304 (102293 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 134, first atom 1021 (134215 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 135, first atom 1021 (107701 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 136, first atom 1021 (196789 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 137, first atom 1021 (139595 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 140, first atom 1021 (160583 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 141, first atom 873 (161261 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 142, first atom 9 (294732 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 143, first atom 283 (166330 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 144, first atom 267 (116412 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 145, first atom 1237 (346517 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 146, first atom 1021 (139295 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 147, first atom 1021 (168052 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 148, first atom 1237 (1024360 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 149, first atom 1235 (110442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 150, first atom 1237 (192067 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 151, first atom 1243 (175651 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 152, first atom 1008 (105954 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 155, first atom 1275 (132889 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 156, first atom 1275 (452653 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 157, first atom 10 (118368 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 158, first atom 658 (174496 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 159, first atom 1320 (108329 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 160, first atom 432 (350581 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 161, first atom 1243 (281848 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 162, first atom 1008 (102979 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 163, first atom 41 (119068 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 164, first atom 1021 (134730 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 165, first atom 139 (197479 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 166, first atom 1055 (102237 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 167, first atom 372 (163635 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 168, first atom 809 (167148 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 169, first atom 531 (255238 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 170, first atom 1034 (137240 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 171, first atom 624 (150932 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 172, first atom 1023 (384549 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 173, first atom 13 (170035 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 174, first atom 1086 (162636 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 175, first atom 1027 (136178 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 176, first atom 314 (165743 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 177, first atom 1024 (124824 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 178, first atom 345 (261774 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 179, first atom 534 (341735 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 180, first atom 1023 (135292 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 181, first atom 1023 (154988 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 182, first atom 417 (228557 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 183, first atom 104 (350224 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 184, first atom 1034 (202262 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 185, first atom 534 (115586 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 186, first atom 512 (105284 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 187, first atom 942 (260152 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 188, first atom 1051 (110480 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 189, first atom 1019 (4143836 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 190, first atom 543 (143906 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 191, first atom 898 (164506 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 192, first atom 1042 (181349 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 193, first atom 1042 (288861 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 194, first atom 1033 (109839 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 195, first atom 317 (131830 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 196, first atom 1037 (123926 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 197, first atom 942 (186777 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 198, first atom 565 (178814 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 199, first atom 567 (157044 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 200, first atom 117 (200103 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 201, first atom 115 (134219 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 202, first atom 560 (118591 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 203, first atom 1034 (111618 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 204, first atom 152 (125623 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 205, first atom 148 (214156 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 206, first atom 1036 (174610 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 207, first atom 372 (105261 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 208, first atom 136 (126112 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 209, first atom 140 (260553 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 210, first atom 793 (129996 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 211, first atom 104 (180658 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 212, first atom 922 (258270 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 213, first atom 356 (326939 -> 100000)
+Warn: 102 atom(s) hit accel clamp on step 214, first atom 356 (218042 -> 100000)
+Warn: 102 atom(s) hit accel clamp on step 215, first atom 541 (255190 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 216, first atom 519 (165830 -> 100000)
+Warn: 107 atom(s) hit accel clamp on step 217, first atom 474 (253743 -> 100000)
+Warn: 133 atom(s) hit accel clamp on step 218, first atom 473 (140641 -> 100000)
+Warn: 157 atom(s) hit accel clamp on step 219, first atom 115 (303352 -> 100000)
+Warn: 153 atom(s) hit accel clamp on step 220, first atom 545 (274572 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 221, first atom 493 (213794 -> 100000)
+Warn: 205 atom(s) hit accel clamp on step 222, first atom 102 (100625 -> 100000)
+Warn: 223 atom(s) hit accel clamp on step 223, first atom 101 (253558 -> 100000)
+Warn: 233 atom(s) hit accel clamp on step 224, first atom 190 (237961 -> 100000)
+Warn: 272 atom(s) hit accel clamp on step 225, first atom 102 (367742 -> 100000)
+Warn: 278 atom(s) hit accel clamp on step 226, first atom 103 (217941 -> 100000)
+Warn: 291 atom(s) hit accel clamp on step 227, first atom 0 (100541 -> 100000)
+Warn: 330 atom(s) hit accel clamp on step 228, first atom 119 (110237 -> 100000)
+Warn: 355 atom(s) hit accel clamp on step 229, first atom 95 (102636 -> 100000)
+Warn: 386 atom(s) hit accel clamp on step 230, first atom 28 (101557 -> 100000)
+Warn: 450 atom(s) hit accel clamp on step 231, first atom 1 (155258 -> 100000)
+Warn: 492 atom(s) hit accel clamp on step 232, first atom 1 (308822 -> 100000)
+Warn: 527 atom(s) hit accel clamp on step 233, first atom 1 (107359 -> 100000)
+Warn: 574 atom(s) hit accel clamp on step 234, first atom 31 (261264 -> 100000)
+Warn: 621 atom(s) hit accel clamp on step 235, first atom 4 (140199 -> 100000)
+Warn: 653 atom(s) hit accel clamp on step 236, first atom 4 (349606 -> 100000)
+Warn: 733 atom(s) hit accel clamp on step 237, first atom 2 (134307 -> 100000)
+Warn: 768 atom(s) hit accel clamp on step 238, first atom 13 (188832 -> 100000)
+Warn: 814 atom(s) hit accel clamp on step 239, first atom 0 (292710 -> 100000)
+Warn: 843 atom(s) hit accel clamp on step 240, first atom 0 (156052 -> 100000)
+Warn: 897 atom(s) hit accel clamp on step 241, first atom 0 (154634 -> 100000)
+Warn: 974 atom(s) hit accel clamp on step 242, first atom 1 (176790 -> 100000)
+Warn: 983 atom(s) hit accel clamp on step 243, first atom 4 (458118 -> 100000)
+Warn: 1010 atom(s) hit accel clamp on step 244, first atom 2 (161581 -> 100000)
+Warn: 1099 atom(s) hit accel clamp on step 245, first atom 2 (216314 -> 100000)
+Warn: 1110 atom(s) hit accel clamp on step 246, first atom 0 (155864 -> 100000)
+Warn: 1164 atom(s) hit accel clamp on step 247, first atom 0 (275435 -> 100000)
+Warn: 1170 atom(s) hit accel clamp on step 248, first atom 1 (317709 -> 100000)
+Warn: 1247 atom(s) hit accel clamp on step 249, first atom 0 (320590 -> 100000)
+Warn: 1232 atom(s) hit accel clamp on step 250, first atom 0 (206626 -> 100000)
+Warn: 1250 atom(s) hit accel clamp on step 251, first atom 0 (116608 -> 100000)
+Warn: 1282 atom(s) hit accel clamp on step 252, first atom 0 (180654 -> 100000)
+Warn: 1289 atom(s) hit accel clamp on step 253, first atom 4 (482725 -> 100000)
+Warn: 1320 atom(s) hit accel clamp on step 254, first atom 1 (106002 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1422 (142610 -> 100000)
+Warn: 228 atom(s) hit accel clamp on step 11, first atom 18 (183651 -> 100000)
+Warn: 98 atom(s) hit accel clamp on step 12, first atom 31 (239142 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 13, first atom 63 (257360 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 14, first atom 24 (112625 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 15, first atom 35 (197066 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 16, first atom 313 (104909 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 20 (110408 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 18, first atom 56 (149123 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 19, first atom 20 (149498 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 20, first atom 1034 (161278 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 1049 (122829 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 22, first atom 1025 (136972 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 23, first atom 1037 (144823 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 24, first atom 62 (123958 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 25, first atom 1034 (102758 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 26, first atom 1041 (557305 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1041 (251827 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 28, first atom 60 (103997 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 29, first atom 1035 (151335 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 1035 (149376 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 31, first atom 1035 (242057 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 32, first atom 1035 (216995 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 33, first atom 1022 (119473 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 34, first atom 1046 (195405 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 35, first atom 40 (175573 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 36, first atom 1039 (567029 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1027 (139098 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 38, first atom 1041 (240927 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 39, first atom 1035 (157561 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1030 (102033 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1009 (180093 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 42, first atom 1025 (123616 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 43, first atom 1025 (164581 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 44, first atom 1032 (115718 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 45, first atom 1025 (108710 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 46, first atom 1032 (369603 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 47, first atom 1033 (155608 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 48, first atom 1039 (440505 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 49, first atom 1032 (117079 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 50, first atom 1037 (533144 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1054 (506277 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1032 (117885 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1025 (241024 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1032 (101864 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 55, first atom 1025 (109960 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 56, first atom 1039 (142387 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 57, first atom 1034 (113441 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 58, first atom 1073 (122360 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 59, first atom 1023 (123926 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 60, first atom 1052 (186802 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1052 (125273 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 62, first atom 1033 (141609 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1046 (165939 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1047 (114952 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 65, first atom 1027 (109700 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1051 (131662 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1046 (1281520 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 68, first atom 1046 (1353106 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 1052 (148063 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1046 (101603 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 72, first atom 1039 (368764 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1518 (114271 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1052 (226102 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1428 (148488 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1052 (112926 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 81, first atom 1050 (103912 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 82, first atom 1039 (296661 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1050 (230331 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1056 (101678 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 93, first atom 1026 (108080 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 96, first atom 1428 (104855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 99, first atom 1431 (116189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 101, first atom 1055 (130274 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 113, first atom 1057 (102096 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 120, first atom 1431 (102636 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1422 (142807 -> 100000)
+Warn: 226 atom(s) hit accel clamp on step 10, first atom 18 (177156 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 11, first atom 31 (241217 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 12, first atom 63 (254199 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 13, first atom 24 (164664 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 14, first atom 35 (230011 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 15, first atom 1032 (3202562 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 16, first atom 42 (145148 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 17, first atom 56 (124596 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 18, first atom 20 (203809 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 19, first atom 62 (107178 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 20, first atom 1034 (168185 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 21, first atom 61 (190556 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 22, first atom 28 (122766 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 23, first atom 1046 (156661 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 24, first atom 1026 (104966 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 25, first atom 239 (134428 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 26, first atom 60 (119224 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 27, first atom 1041 (103148 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 28, first atom 1014 (105715 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 29, first atom 1030 (129867 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 30, first atom 1026 (117334 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 31, first atom 28 (151515 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 32, first atom 35 (100766 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1026 (1633753 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 34, first atom 1021 (2121092 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1021 (1790401 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1039 (121813 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 37, first atom 38 (121087 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1034 (336675 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 39, first atom 1038 (118453 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 40, first atom 63 (141165 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1035 (138389 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 42, first atom 297 (211510 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 43, first atom 63 (100686 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 44, first atom 63 (269713 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 45, first atom 63 (265709 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 46, first atom 1032 (337732 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 47, first atom 1011 (126951 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 48, first atom 1032 (109599 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 49, first atom 353 (258998 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 50, first atom 1035 (237885 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 51, first atom 1048 (129623 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1026 (118045 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 53, first atom 1028 (144928 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 54, first atom 59 (186134 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 55, first atom 1033 (290025 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 56, first atom 1033 (222293 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 57, first atom 1051 (120864 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1055 (170524 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 59, first atom 1051 (144585 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 60, first atom 1033 (127451 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 61, first atom 1033 (284788 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 62, first atom 1042 (130616 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1046 (223150 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 64, first atom 298 (267184 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 65, first atom 1032 (301351 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 66, first atom 1047 (329131 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 67, first atom 400 (351231 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 68, first atom 344 (111735 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 69, first atom 345 (260613 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 70, first atom 1059 (207984 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 71, first atom 1032 (117921 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 72, first atom 1032 (106740 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 73, first atom 1025 (110146 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 74, first atom 1058 (2090871 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 75, first atom 1058 (2093376 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 76, first atom 1033 (173711 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 77, first atom 1032 (123595 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 78, first atom 1035 (104568 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 79, first atom 1035 (105000 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 80, first atom 1058 (130466 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 81, first atom 1043 (103350 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 82, first atom 1042 (102037 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 83, first atom 665 (260806 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 84, first atom 1046 (187154 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 85, first atom 1269 (124132 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 86, first atom 1287 (125670 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 87, first atom 1502 (149216 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 88, first atom 1058 (126182 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 89, first atom 898 (259118 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 90, first atom 1058 (288627 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 91, first atom 1009 (200844 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 92, first atom 976 (100989 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 93, first atom 1007 (226761 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 94, first atom 1007 (193390 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 95, first atom 1035 (106805 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 96, first atom 1046 (356180 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 97, first atom 1047 (140809 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 98, first atom 1046 (298733 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 99, first atom 1044 (110316 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 100, first atom 539 (261500 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 101, first atom 540 (229570 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 102, first atom 1046 (233329 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 103, first atom 1046 (157902 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 104, first atom 1285 (107681 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 105, first atom 1021 (119462 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 106, first atom 994 (146765 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 107, first atom 1021 (148492 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 108, first atom 1442 (273323 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 109, first atom 1301 (202124 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 110, first atom 1301 (155018 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 111, first atom 1301 (216845 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 112, first atom 1050 (132781 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 113, first atom 1046 (147952 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 114, first atom 1301 (209866 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 115, first atom 1055 (225638 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 116, first atom 1864 (147208 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 117, first atom 1043 (178431 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 118, first atom 1448 (192061 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 119, first atom 475 (346099 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 120, first atom 1529 (125733 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 121, first atom 1391 (112643 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 122, first atom 1046 (103283 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 123, first atom 1519 (100921 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 125, first atom 1053 (143426 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 126, first atom 1818 (127223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 127, first atom 1818 (100997 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 128, first atom 1054 (126866 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 129, first atom 1390 (101031 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 130, first atom 1435 (100518 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 131, first atom 1439 (135744 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 132, first atom 1054 (123301 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 133, first atom 1395 (118910 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 134, first atom 1395 (282335 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 135, first atom 1390 (156453 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 138, first atom 1435 (111471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 140, first atom 1046 (109951 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 141, first atom 1472 (129634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 143, first atom 1046 (105266 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 146, first atom 1047 (102143 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 148, first atom 630 (261267 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 149, first atom 1786 (123240 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 154, first atom 1317 (115855 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 155, first atom 1525 (170087 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 156, first atom 1376 (267721 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 157, first atom 1376 (156825 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 158, first atom 1525 (137972 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 160, first atom 1368 (116159 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 161, first atom 1388 (160424 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 164, first atom 1525 (106487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 173, first atom 1390 (160497 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 174, first atom 1102 (384046 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 175, first atom 109 (201855 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 176, first atom 110 (120176 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 177, first atom 1101 (300029 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 178, first atom 885 (148210 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 179, first atom 1016 (143938 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 180, first atom 674 (151583 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 181, first atom 676 (352993 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 182, first atom 1101 (621792 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 183, first atom 1019 (201649 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 184, first atom 1019 (133139 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 185, first atom 1018 (242762 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 186, first atom 1015 (257074 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 187, first atom 1015 (112980 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 188, first atom 1015 (431300 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 189, first atom 1015 (423472 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 190, first atom 114 (202191 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 191, first atom 1017 (117399 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 192, first atom 1092 (111130 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 193, first atom 1014 (188311 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 194, first atom 1051 (579021 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 195, first atom 715 (257869 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 196, first atom 1020 (372118 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 197, first atom 874 (177444 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 198, first atom 655 (264498 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 199, first atom 52 (125481 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 200, first atom 655 (133356 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 201, first atom 1050 (275566 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 202, first atom 46 (174400 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 203, first atom 1046 (115181 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 204, first atom 1046 (113207 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 205, first atom 45 (120603 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 206, first atom 986 (129738 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 207, first atom 1015 (208796 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 208, first atom 941 (346982 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 209, first atom 77 (116778 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 210, first atom 1026 (189008 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 211, first atom 1026 (153752 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 212, first atom 1018 (115584 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 213, first atom 1063 (218150 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 214, first atom 941 (102488 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 215, first atom 122 (140846 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 216, first atom 1009 (1604441 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 217, first atom 1007 (112266 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 218, first atom 139 (156258 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 219, first atom 675 (260310 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 220, first atom 3 (259993 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 221, first atom 145 (150182 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 222, first atom 141 (291484 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 223, first atom 46 (258179 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 224, first atom 147 (185193 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 225, first atom 44 (176825 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 226, first atom 127 (219832 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 227, first atom 134 (102418 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 228, first atom 16 (143024 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 229, first atom 63 (107051 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 230, first atom 295 (244403 -> 100000)
+Warn: 103 atom(s) hit accel clamp on step 231, first atom 78 (198569 -> 100000)
+Warn: 108 atom(s) hit accel clamp on step 232, first atom 14 (354242 -> 100000)
+Warn: 119 atom(s) hit accel clamp on step 233, first atom 16 (125488 -> 100000)
+Warn: 115 atom(s) hit accel clamp on step 234, first atom 5 (134236 -> 100000)
+Warn: 135 atom(s) hit accel clamp on step 235, first atom 3 (172065 -> 100000)
+Warn: 152 atom(s) hit accel clamp on step 236, first atom 24 (344061 -> 100000)
+Warn: 160 atom(s) hit accel clamp on step 237, first atom 5 (100574 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 238, first atom 322 (101426 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 239, first atom 163 (310716 -> 100000)
+Warn: 189 atom(s) hit accel clamp on step 240, first atom 11 (349266 -> 100000)
+Warn: 210 atom(s) hit accel clamp on step 241, first atom 163 (128315 -> 100000)
+Warn: 240 atom(s) hit accel clamp on step 242, first atom 4 (179523 -> 100000)
+Warn: 252 atom(s) hit accel clamp on step 243, first atom 55 (104027 -> 100000)
+Warn: 275 atom(s) hit accel clamp on step 244, first atom 7 (354011 -> 100000)
+Warn: 314 atom(s) hit accel clamp on step 245, first atom 5 (184650 -> 100000)
+Warn: 316 atom(s) hit accel clamp on step 246, first atom 1 (120722 -> 100000)
+Warn: 350 atom(s) hit accel clamp on step 247, first atom 5 (210513 -> 100000)
+Warn: 361 atom(s) hit accel clamp on step 248, first atom 15 (282417 -> 100000)
+Warn: 386 atom(s) hit accel clamp on step 249, first atom 31 (101473 -> 100000)
+Warn: 427 atom(s) hit accel clamp on step 250, first atom 6 (349820 -> 100000)
+Warn: 450 atom(s) hit accel clamp on step 251, first atom 20 (226480 -> 100000)
+Warn: 502 atom(s) hit accel clamp on step 252, first atom 3 (266747 -> 100000)
+Warn: 554 atom(s) hit accel clamp on step 253, first atom 3 (257163 -> 100000)
+Warn: 567 atom(s) hit accel clamp on step 254, first atom 5 (185563 -> 100000)
+Warn: 628 atom(s) hit accel clamp on step 255, first atom 1 (386507 -> 100000)
+Warn: 709 atom(s) hit accel clamp on step 256, first atom 2 (119858 -> 100000)
+Warn: 738 atom(s) hit accel clamp on step 257, first atom 13 (356401 -> 100000)
+Warn: 804 atom(s) hit accel clamp on step 258, first atom 4 (150524 -> 100000)
+Warn: 833 atom(s) hit accel clamp on step 259, first atom 2 (184340 -> 100000)
+Warn: 865 atom(s) hit accel clamp on step 260, first atom 1 (310999 -> 100000)
+Warn: 968 atom(s) hit accel clamp on step 261, first atom 2 (110880 -> 100000)
+Warn: 980 atom(s) hit accel clamp on step 262, first atom 1 (109027 -> 100000)
+Warn: 980 atom(s) hit accel clamp on step 263, first atom 8 (157683 -> 100000)
+Warn: 1065 atom(s) hit accel clamp on step 264, first atom 1 (133850 -> 100000)
+Warn: 1123 atom(s) hit accel clamp on step 265, first atom 0 (154819 -> 100000)
+Warn: 1132 atom(s) hit accel clamp on step 266, first atom 1 (134375 -> 100000)
+Warn: 1179 atom(s) hit accel clamp on step 267, first atom 0 (339338 -> 100000)
+Warn: 1218 atom(s) hit accel clamp on step 268, first atom 2 (428744 -> 100000)
+Warn: 1238 atom(s) hit accel clamp on step 269, first atom 2 (325700 -> 100000)
+Warn: 1282 atom(s) hit accel clamp on step 270, first atom 2 (129911 -> 100000)
+Warn: 1303 atom(s) hit accel clamp on step 271, first atom 2 (253835 -> 100000)
+Warn: 1306 atom(s) hit accel clamp on step 272, first atom 0 (359466 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.43 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5928 / 6047 solvent mols in 371 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40449 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1072 (373257 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1072 (101520 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1600 (136421 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.40 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5926 / 6046 solvent mols in 361 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40252 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.37 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6045 solvent mols in 357 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40141 ms
+Warn: 25 atom(s) hit accel clamp on step 0, first atom 1074 (136442 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1204 (102053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1236 (228159 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1609 (182668 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1609 (100204 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1236 (106807 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1609 (166416 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1613 (107324 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1609 (111849 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.37 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6045 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40383 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.37 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5923 / 6045 solvent mols in 363 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40078 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1204 (108225 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1346 (130019 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1604 (172603 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1604 (111221 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1609 (115376 -> 100000)
+Warn: 227 atom(s) hit accel clamp on step 10, first atom 18 (159451 -> 100000)
+Warn: 89 atom(s) hit accel clamp on step 11, first atom 31 (242624 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 12, first atom 63 (263999 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 13, first atom 58 (171413 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 14, first atom 37 (175470 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 15, first atom 42 (136411 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 16, first atom 1008 (246851 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 17, first atom 63 (465450 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 63 (282022 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 19, first atom 235 (102684 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 20, first atom 1038 (166959 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 21, first atom 1047 (111105 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 22, first atom 1034 (112207 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1031 (107571 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 24, first atom 1031 (229271 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 25, first atom 23 (117733 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 26, first atom 1029 (268891 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 27, first atom 1026 (136086 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 28, first atom 1036 (132139 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 29, first atom 1052 (117759 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 1040 (164562 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 31, first atom 1037 (160146 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 69 (112654 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 33, first atom 1037 (691997 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 34, first atom 1037 (597542 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1027 (106620 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 36, first atom 1029 (170466 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 37, first atom 1029 (111554 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 38, first atom 1036 (101791 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 39, first atom 1033 (122115 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 1033 (131794 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1054 (170891 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1033 (336674 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1033 (519691 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 44, first atom 1033 (241421 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1048 (348028 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 46, first atom 20 (113520 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 47, first atom 1033 (346079 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1061 (287111 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 49, first atom 1037 (110127 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1053 (110377 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1257 (108093 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1061 (103458 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1026 (120499 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 54, first atom 1010 (119669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1056 (177938 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1257 (120637 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1022 (140935 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1027 (108088 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1062 (136023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1056 (112393 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1192 (148135 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 63, first atom 1054 (113404 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1061 (121386 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1026 (102692 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1061 (101341 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1036 (106626 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1036 (171085 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1053 (104931 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 75, first atom 1027 (153871 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1036 (103713 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1036 (122133 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 84, first atom 1189 (180980 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1035 (113870 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 126, first atom 1053 (108967 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.44 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5931 / 6047 solvent mols in 366 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40807 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1201 (143332 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1072 (118017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1601 (121472 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 359 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40519 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.38 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5926 / 6045 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40166 ms
+Warn: 23 atom(s) hit accel clamp on step 0, first atom 1074 (340246 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1375 (123983 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1236 (222138 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1188 (106873 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40412 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40844 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1050 (141835 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1205 (132291 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (141639 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1749 (114987 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1762 (113113 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40638 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 1058 (131284 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1200 (157823 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1607 (106113 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1827 (100500 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1749 (176997 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1762 (124448 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 367 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40756 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1032 (218654 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1607 (187806 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1032 (168656 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40640 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1195 (114588 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1369 (298836 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1205 (100389 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1607 (132636 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1612 (112596 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40159 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1025 (106949 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1200 (113159 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1595 (133014 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1595 (140394 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1058 (141613 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1607 (208552 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1058 (110444 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1369 (105300 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 367 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40465 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1058 (139177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1607 (127706 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (116541 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.40 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 370 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40548 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40487 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1046 (125993 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1195 (102211 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1058 (103547 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1597 (110964 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 365 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40362 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 1054 (183809 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 1, first atom 1054 (105311 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1558 (101136 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40412 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 375 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40202 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1205 (101457 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1607 (106724 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40173 ms
+Warn: 44 atom(s) hit accel clamp on step 0, first atom 1025 (216702 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 1, first atom 1025 (104563 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 2, first atom 1058 (168735 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 3, first atom 1032 (102139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1591 (133839 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1058 (149596 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1602 (103569 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1058 (148190 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1591 (153578 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 10, first atom 1032 (113959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1058 (162930 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 13, first atom 1319 (106980 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 14, first atom 1058 (270567 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1185 (118568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1319 (104597 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 18, first atom 1379 (120397 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40311 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1032 (154562 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1277 (105594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (120636 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40273 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1032 (124272 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1607 (205922 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1032 (173253 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40705 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1058 (203138 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1277 (142342 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (137629 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 378 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42997 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 1073 (310359 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1607 (220006 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (120575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1607 (120537 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1749 (113898 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1762 (102863 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1591 (122709 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1595 (109488 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1369 (100788 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 381 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43032 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1025 (123692 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1277 (105492 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (159668 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1749 (102986 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1762 (108697 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 382 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42948 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 1025 (176808 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1232 (101407 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (121465 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1083 (114445 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 7, first atom 1080 (117154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1317 (101686 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 373 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43443 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 1185 (275790 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1185 (127746 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1591 (132297 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 377 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42830 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1083 (609798 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1277 (133448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 8, first atom 1749 (116787 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 386 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43034 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1073 (195064 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1205 (116724 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1591 (104593 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 377 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43082 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1058 (107598 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1607 (135495 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1058 (136913 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1277 (113216 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (108381 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 381 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43038 ms
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 366 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43004 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1073 (187971 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1205 (116309 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1428 (119864 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 13, first atom 1761 (103448 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 384 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43003 ms
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 1025 (110746 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1200 (104310 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1607 (116051 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1762 (104506 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1595 (147486 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 16, first atom 1595 (106216 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42597 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1073 (188270 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1200 (148926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1607 (167936 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1428 (104918 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1602 (128332 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1599 (154435 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 181.41 Cell vol: 205.88 (ų / 1,000). Dims: 61.058487:.2 x 55.28 x 61.00 Å
+Added 5929 / 6046 solvent mols in 384 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 43597 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1083 (1798642 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1205 (118112 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 4, first atom 1748 (109222 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1073 (224065 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1277 (143890 -> 100000)
+=== [n10] 8d8f RL done  Thu Aug 20 05:20:27 CST 2026 ===
+=== [n10] 1jvt RL start Thu Aug 20 05:20:27 CST 2026 ===
+Initializing solvent molecules...
+Solvent-free vol: 177.95 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5931 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39499 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 980 (113918 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1156 (119592 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1522 (121167 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.95 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5931 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39010 ms
+Warn: 11 atom(s) hit accel clamp on step 0, first atom 980 (111661 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1156 (107853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1522 (122629 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1028 (120752 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.23 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5748 / 5873 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38677 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 1019 (102489 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1153 (113304 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1626 (112137 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1027 (114840 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1107 (160527 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1626 (107392 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.95 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5931 solvent mols in 336 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38938 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.95 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5931 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41021 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1109 (313851 -> 100000)
+Warn: 173 atom(s) hit accel clamp on step 1, first atom 79 (166115 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 2, first atom 956 (133397 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 3, first atom 982 (109986 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 957 (116195 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 5, first atom 956 (133915 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 6, first atom 1030 (178145 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 7, first atom 1298 (215329 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1049 (128514 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 957 (143062 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 957 (107484 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 11, first atom 1394 (134360 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 1049 (103214 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 13, first atom 1021 (102851 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1049 (115433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 15, first atom 1394 (282054 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1282 (100637 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 17, first atom 1394 (218549 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 952 (118891 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1429 (111094 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 20, first atom 1217 (115092 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1173 (122892 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1037 (143708 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1330 (102741 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1394 (105026 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1455 (132428 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 994 (123810 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1299 (107181 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1030 (131741 -> 100000)
+Warn: 191 atom(s) hit accel clamp on step 7, first atom 79 (221984 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 8, first atom 954 (121786 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 9, first atom 770 (130646 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 10, first atom 1028 (186436 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 1028 (271974 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 1028 (189460 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 1052 (102622 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 955 (101832 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1012 (148008 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1069 (101793 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1282 (144956 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1028 (131336 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1069 (128407 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1069 (107877 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 769 (104600 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1390 (592989 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1390 (180735 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1028 (106858 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1653 (126213 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1028 (103999 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1213 (101178 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1654 (264509 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1044 (100029 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1020 (101757 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1656 (107075 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1000 (125796 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1567 (608744 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1667 (155320 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1390 (135093 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1451 (123177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1653 (114015 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1655 (113468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1390 (100235 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1725 (129329 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1527 (123073 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1656 (138418 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1669 (107349 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1669 (149090 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 1, first atom 79 (167618 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 2, first atom 953 (145752 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 3, first atom 769 (131178 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 4, first atom 954 (123708 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 5, first atom 953 (148762 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 6, first atom 1018 (104434 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 1068 (102168 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 8, first atom 957 (106004 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 954 (198405 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 954 (169349 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 1076 (117323 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 954 (269171 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1018 (108403 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 949 (110413 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1168 (100050 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 16, first atom 1389 (101384 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1389 (173317 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 949 (135184 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 19, first atom 1292 (108721 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 20, first atom 1602 (103301 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 949 (112777 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1277 (110808 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1449 (100090 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1028 (344650 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1034 (117691 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1126 (102427 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1719 (157075 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1042 (171787 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1521 (104543 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1042 (191635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1390 (103421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1655 (105095 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1506 (261129 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1042 (102055 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 1290 (195726 -> 100000)
+Warn: 169 atom(s) hit accel clamp on step 1, first atom 79 (124736 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 2, first atom 967 (123940 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 3, first atom 993 (106920 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 4, first atom 968 (114191 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 5, first atom 967 (124763 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 6, first atom 1032 (104314 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 7, first atom 1092 (221867 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 8, first atom 1065 (127073 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 968 (164162 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 968 (141988 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 11, first atom 1402 (143751 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 968 (162882 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1092 (109257 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 963 (137378 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 1402 (297982 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1092 (126899 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 17, first atom 1402 (181522 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 963 (143257 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1034 (115848 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1030 (104217 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 963 (107656 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1531 (137146 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1386 (107123 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1402 (119087 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1463 (135268 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1402 (108506 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1307 (103228 -> 100000)
+Warn: 194 atom(s) hit accel clamp on step 8, first atom 79 (261895 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 9, first atom 960 (148948 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 10, first atom 153 (105383 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 1030 (180501 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 12, first atom 960 (101174 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 1030 (215270 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 14, first atom 1071 (164980 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 960 (137178 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1059 (142909 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1054 (105924 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1284 (144908 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 943 (107779 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1071 (118096 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1572 (105712 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1300 (117783 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1030 (121915 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1392 (221108 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 957 (108725 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1658 (188695 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1031 (304736 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1002 (103857 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1002 (121749 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1727 (100743 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1002 (132121 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1678 (130347 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1569 (161365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1267 (107272 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1023 (148271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1656 (104258 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1393 (164670 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1271 (100028 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1472 (109154 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1031 (517873 -> 100000)
+Warn: 178 atom(s) hit accel clamp on step 1, first atom 88 (261768 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 2, first atom 960 (137374 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 3, first atom 776 (130974 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 4, first atom 961 (124445 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 960 (141855 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 6, first atom 1022 (110502 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 7, first atom 1026 (233856 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 8, first atom 1034 (347883 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 9, first atom 961 (156120 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 10, first atom 961 (131080 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 1034 (180285 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 961 (197284 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1025 (101564 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1281 (126358 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 774 (114126 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1393 (158209 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1393 (164333 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 956 (132055 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1281 (118188 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1504 (133718 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1656 (242633 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1273 (162852 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 775 (139692 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1041 (184999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1659 (113948 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1041 (111979 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1393 (114178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1049 (110548 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1689 (100500 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1659 (100865 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1454 (137294 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1454 (122272 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1656 (304054 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1049 (114780 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1570 (222775 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1655 (615915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1719 (103802 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1428 (124295 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1656 (134911 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1655 (112111 -> 100000)
+Warn: 173 atom(s) hit accel clamp on step 7, first atom 79 (244295 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 8, first atom 954 (139542 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 9, first atom 980 (106326 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 10, first atom 1028 (195551 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 11, first atom 841 (116169 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 1028 (164727 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 1012 (115822 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 958 (154240 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1060 (118633 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1052 (135642 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 958 (110095 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1028 (152012 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1028 (160177 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1047 (117869 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1390 (181670 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1390 (288386 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1390 (145680 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1281 (123991 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1374 (112204 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1173 (130082 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1190 (102753 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1727 (182537 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1029 (208203 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1265 (105048 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1263 (214082 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1030 (111240 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1437 (107213 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1464 (116718 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1269 (233080 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1645 (126229 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.22 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5747 / 5873 solvent mols in 380 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41479 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 982 (107568 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1129 (183428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1630 (111785 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.94 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5744 / 5930 solvent mols in 361 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41791 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.94 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5744 / 5930 solvent mols in 367 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41806 ms
+Warn: 190 atom(s) hit accel clamp on step 11, first atom 3 (149241 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 12, first atom 950 (130748 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 13, first atom 772 (131128 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 484 (116352 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 15, first atom 1030 (204320 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 957 (166977 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 17, first atom 772 (131708 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1083 (102167 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 957 (119419 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 957 (146829 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1416 (117436 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 957 (107655 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1402 (122970 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 1077 (115961 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1209 (103829 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1394 (229350 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1077 (489194 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 950 (204662 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 952 (266405 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 952 (251850 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 952 (181921 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1500 (109693 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1648 (106742 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 949 (323806 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1645 (180698 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1077 (162914 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 950 (101518 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1658 (104052 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1718 (103036 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1676 (331955 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1394 (133299 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1532 (205196 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1532 (183790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1656 (141978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1394 (146740 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1038 (216040 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1530 (105017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1657 (112838 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1660 (100090 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1672 (113139 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 10, first atom 79 (134214 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 11, first atom 950 (147954 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 12, first atom 957 (280657 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 13, first atom 957 (149108 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 957 (100987 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 957 (139765 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 1054 (181683 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1054 (118876 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1022 (161464 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 957 (133451 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1448 (133057 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 1083 (154705 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1335 (103330 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1077 (409197 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1403 (112468 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 952 (132759 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1077 (159524 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 952 (187176 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 952 (204311 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1525 (371987 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 950 (163275 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 960 (133073 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 960 (109588 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1031 (108549 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 960 (148659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1699 (103257 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1534 (103608 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 960 (119397 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1534 (188723 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 957 (154357 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1253 (119664 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1442 (136826 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1534 (154521 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 950 (100345 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1532 (105252 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1038 (110917 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1078 (123613 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1714 (110308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1395 (109865 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1653 (115716 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1302 (997489 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1079 (129267 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1663 (139462 -> 100000)
+Warn: 177 atom(s) hit accel clamp on step 5, first atom 79 (172591 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 6, first atom 957 (151912 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 7, first atom 1054 (163260 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 1031 (214338 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 9, first atom 957 (105912 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 1031 (158368 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1055 (170227 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 12, first atom 961 (117415 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1136 (129999 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1339 (160108 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 1050 (144735 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 1399 (174387 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1032 (126071 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1214 (108977 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1399 (166539 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1399 (121047 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1032 (111424 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1222 (109690 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1032 (262096 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1473 (167698 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1136 (107871 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 847 (146344 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1580 (100136 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 847 (126514 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1039 (103293 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 847 (141428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1479 (103901 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1735 (211223 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1426 (101164 -> 100000)
+Warn: 172 atom(s) hit accel clamp on step 7, first atom 79 (169144 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 8, first atom 959 (133698 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 9, first atom 772 (130805 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 484 (103897 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 963 (110245 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 1033 (199882 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 1057 (104445 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 960 (109893 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1033 (288475 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1033 (371427 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 963 (101248 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 18, first atom 1052 (172749 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 963 (120384 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 1052 (166424 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1406 (153592 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1528 (2041673 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1080 (113059 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1220 (142092 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 963 (106164 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1081 (118217 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1033 (279756 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1033 (316148 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1661 (116413 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 963 (119077 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1406 (128170 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 960 (142726 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1574 (200531 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1578 (109156 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1391 (152390 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1503 (110788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1428 (136271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1661 (120273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1661 (142355 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1661 (126313 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1720 (132846 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1672 (159829 -> 100000)
+Warn: 175 atom(s) hit accel clamp on step 10, first atom 79 (146676 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 11, first atom 950 (130947 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 12, first atom 982 (110748 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 484 (103554 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 1030 (257679 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 957 (101565 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 1071 (138645 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 957 (109923 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 957 (206695 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 631 (210869 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1083 (151761 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1394 (122002 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1071 (230920 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1022 (123152 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1077 (198514 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 952 (119431 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1785 (120059 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 952 (169940 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 952 (165244 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1378 (133851 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 949 (112890 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1078 (175764 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1785 (121081 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1031 (135875 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1260 (136851 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1724 (126503 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1697 (105893 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1723 (130877 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1031 (103161 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1077 (146072 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1077 (169276 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1565 (104238 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1474 (119821 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1077 (180415 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1474 (255498 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1083 (107756 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1468 (163909 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1531 (240491 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1531 (150237 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1083 (103964 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1531 (297717 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1533 (250492 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 981 (376566 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 981 (165267 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1034 (102697 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 5, first atom 146 (194285 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 6, first atom 955 (125828 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 7, first atom 771 (130832 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 1063 (103867 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 9, first atom 1051 (132862 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 1078 (290298 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 1068 (118695 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 959 (114075 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 13, first atom 1191 (141444 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1051 (105812 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 1080 (101934 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1394 (214116 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1391 (204140 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 959 (117095 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 19, first atom 1391 (162036 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1391 (110560 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1522 (100822 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1391 (110216 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1214 (111653 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1075 (131861 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1376 (102890 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1505 (168946 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1451 (125279 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 959 (104762 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1000 (105931 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1716 (100900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1653 (138569 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1520 (113465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1090 (102999 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1520 (110177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1520 (151445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 845 (107002 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 845 (114331 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1651 (102674 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.20 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5749 / 5872 solvent mols in 364 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39232 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1008 (120398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1157 (133213 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1029 (116892 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.93 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5930 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39132 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.93 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5930 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38613 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 83 (482127 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 981 (170559 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1025 (132671 -> 100000)
+Warn: 181 atom(s) hit accel clamp on step 3, first atom 146 (196637 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 4, first atom 955 (124319 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 5, first atom 1026 (123952 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 6, first atom 1027 (204818 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 955 (113319 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 8, first atom 1078 (163930 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 1026 (108401 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 10, first atom 959 (117696 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 1198 (107937 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 12, first atom 1162 (104624 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1026 (110855 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1136 (114101 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1080 (116435 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 16, first atom 1294 (109593 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 17, first atom 1136 (114265 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1400 (150630 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1250 (110006 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1080 (112049 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 21, first atom 1068 (101140 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1114 (142273 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1643 (142375 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1676 (168553 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1114 (108547 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1327 (125117 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1114 (187561 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1715 (102940 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1452 (137063 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1452 (209852 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1137 (120883 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1655 (129360 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1392 (119464 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1616 (170539 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1616 (126123 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 12, first atom 79 (205758 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 13, first atom 959 (121109 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 14, first atom 771 (130744 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 15, first atom 484 (107644 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 16, first atom 816 (106341 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 1029 (236144 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 18, first atom 956 (104763 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 1070 (154739 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1021 (126481 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 1058 (130037 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1070 (128927 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1082 (116793 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 24, first atom 1082 (198475 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1070 (112814 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 770 (109976 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1206 (559807 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1076 (213977 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1029 (169199 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 951 (101527 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1076 (132845 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1170 (115560 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1030 (108358 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1030 (280833 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1404 (140925 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1524 (129415 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1265 (128369 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1651 (112095 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1525 (194653 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1691 (220456 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1525 (101416 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1661 (100526 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1659 (236010 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1473 (115132 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1713 (111379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1270 (151550 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1659 (149089 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1658 (280413 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1661 (299743 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1394 (137403 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1645 (157765 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1659 (102605 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1660 (165608 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1660 (182417 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 1660 (145124 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1461 (1011564 -> 100000)
+Warn: 170 atom(s) hit accel clamp on step 7, first atom 79 (166632 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 8, first atom 963 (173255 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 9, first atom 155 (172214 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 484 (106319 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 963 (122886 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 1033 (271858 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 13, first atom 1057 (121065 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 963 (160596 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 15, first atom 1285 (110184 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1057 (139230 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 963 (123444 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1052 (124599 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 19, first atom 1040 (110826 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 960 (115516 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1269 (102522 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1377 (109629 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1052 (163055 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1548 (110676 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 960 (232762 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1081 (357394 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1649 (110704 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1005 (109563 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1511 (113069 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1720 (110308 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1651 (199038 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1096 (152863 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1651 (101676 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1528 (196631 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1095 (110943 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1353 (103975 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1430 (115139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1662 (101734 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1658 (419152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1040 (101974 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1048 (121294 -> 100000)
+Warn: 184 atom(s) hit accel clamp on step 10, first atom 79 (131218 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 11, first atom 960 (137687 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 12, first atom 982 (105591 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 13, first atom 982 (121463 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 1030 (281495 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 15, first atom 1030 (145390 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 960 (100673 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1139 (131723 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 1014 (125736 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1211 (216875 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1474 (102580 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1394 (111979 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1330 (141326 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1474 (108911 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1374 (136267 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1268 (166200 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1526 (337386 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1282 (210038 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1268 (390667 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1210 (193684 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1173 (120050 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1210 (185569 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1031 (282424 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1468 (112468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1266 (114301 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1571 (148807 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1573 (288531 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1031 (114898 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1031 (100428 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1468 (149107 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1093 (100531 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1693 (154067 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1077 (102135 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1573 (105007 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1268 (292286 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1260 (103333 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 11, first atom 79 (128804 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 12, first atom 962 (114717 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 13, first atom 774 (131189 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 14, first atom 486 (116633 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 15, first atom 845 (136922 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 16, first atom 1032 (194521 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 959 (106319 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1085 (104570 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 1306 (104777 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 1061 (103730 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1274 (115757 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 22, first atom 1400 (139865 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1276 (123698 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1217 (109037 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 25, first atom 1402 (451131 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1428 (102909 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1275 (123052 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1437 (101451 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1449 (104471 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 30, first atom 1666 (113200 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1275 (107139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1664 (101709 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1004 (116960 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1534 (113159 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1274 (102256 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1002 (192177 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1666 (171140 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1281 (113631 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1274 (104712 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1463 (100534 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1281 (119908 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1276 (174959 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1275 (110800 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1276 (260088 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1155 (108322 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1275 (151202 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1664 (117326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1402 (111078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1726 (112532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1147 (112388 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1664 (190882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1665 (107820 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 278 (177491 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 1, first atom 79 (161351 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 2, first atom 957 (147483 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 3, first atom 773 (105636 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 83 (171634 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 957 (155140 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 6, first atom 1025 (4139697 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 7, first atom 1081 (134551 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 8, first atom 957 (101570 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 958 (179649 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 958 (133418 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 11, first atom 987 (107719 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 958 (118958 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1141 (258757 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1050 (135350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 15, first atom 1141 (147289 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1210 (197455 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1189 (115934 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 953 (114030 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1030 (122874 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1027 (174099 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1174 (116996 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1141 (114822 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1169 (119010 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1032 (366798 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1038 (144784 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1038 (291634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 27, first atom 1661 (113309 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1046 (124978 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1046 (127100 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1188 (213696 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1188 (153650 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1210 (138327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1728 (111739 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1728 (110879 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1189 (105428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1728 (231123 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1034 (112181 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1025 (100833 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1728 (100420 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1540 (107754 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1533 (108968 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1656 (112118 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1533 (122266 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1028 (106554 -> 100000)
+Warn: 188 atom(s) hit accel clamp on step 10, first atom 79 (162144 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 11, first atom 948 (100098 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 12, first atom 155 (103547 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 13, first atom 1012 (104375 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 958 (114796 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 15, first atom 1028 (215515 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 16, first atom 955 (101312 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1069 (240481 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 955 (180474 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 955 (139139 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 20, first atom 1069 (162064 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 21, first atom 955 (202681 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1296 (112395 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1069 (107503 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 955 (172913 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1301 (101391 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1069 (144531 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1028 (102169 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1637 (165578 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1069 (131606 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1082 (111816 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1458 (122541 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1457 (101859 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1029 (129383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1404 (143393 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1302 (103071 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1638 (115923 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1421 (185915 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1421 (132070 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1256 (144814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1087 (204485 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1663 (113839 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1387 (129358 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.24 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5750 / 5874 solvent mols in 340 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39268 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 981 (114435 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1126 (165292 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1627 (107009 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.96 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5746 / 5931 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39211 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.96 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5746 / 5931 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40045 ms
+Warn: 188 atom(s) hit accel clamp on step 10, first atom 39 (279092 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 11, first atom 750 (324006 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 12, first atom 773 (130787 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 13, first atom 773 (126033 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 961 (117630 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 15, first atom 1022 (343963 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 983 (153705 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 984 (142890 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 1014 (124616 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 958 (103127 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 1022 (135876 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 21, first atom 1023 (133076 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 995 (110033 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 23, first atom 1014 (108656 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 24, first atom 951 (210289 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1289 (109744 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 26, first atom 1023 (143337 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1178 (136081 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1026 (173674 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1031 (119274 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1176 (107590 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 951 (135962 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1025 (286389 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1013 (157708 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1013 (191856 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1022 (130209 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1453 (109151 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1480 (265635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1480 (226281 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1653 (111483 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1479 (111976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1484 (104879 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1031 (160771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1723 (102155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1663 (117880 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 995 (126421 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1453 (111934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1686 (105103 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1024 (379420 -> 100000)
+Warn: 184 atom(s) hit accel clamp on step 9, first atom 39 (279251 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 10, first atom 748 (363437 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 11, first atom 993 (109357 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 12, first atom 483 (104471 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 13, first atom 1027 (467720 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 14, first atom 1020 (468096 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 15, first atom 630 (109230 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 959 (111634 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 982 (144443 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1019 (191476 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 145 (127521 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 20, first atom 956 (115674 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1012 (109045 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 993 (104332 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1019 (103335 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1391 (175544 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 25, first atom 1020 (291878 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1020 (349883 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1025 (676506 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1375 (120744 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1021 (144344 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1263 (129125 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1690 (126763 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1327 (121578 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1034 (109167 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1568 (223042 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1034 (104032 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1452 (104827 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1077 (138547 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1026 (102690 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1425 (104697 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1075 (104849 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1720 (110673 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1452 (112912 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1077 (330116 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1077 (104129 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 993 (168761 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 993 (100278 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 993 (157605 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 993 (158577 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1209 (852866 -> 100000)
+Warn: 197 atom(s) hit accel clamp on step 1, first atom 39 (294226 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 2, first atom 954 (131922 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 3, first atom 770 (131250 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 4, first atom 955 (118188 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 5, first atom 954 (136418 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 6, first atom 1018 (124824 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 7, first atom 980 (189056 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 8, first atom 958 (101741 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 955 (192004 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 955 (153671 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 949 (117472 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 12, first atom 955 (217711 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1019 (118377 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 14, first atom 948 (118853 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1392 (184841 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1023 (112179 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1019 (683862 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 950 (129947 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 948 (190565 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1026 (111124 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1022 (358000 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 999 (100442 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1007 (106788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1026 (218897 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1019 (102487 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1545 (112769 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1041 (155483 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1544 (113010 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1531 (100344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1021 (148855 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1716 (118600 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1571 (189005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1686 (105329 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1673 (101297 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1008 (259611 -> 100000)
+Warn: 185 atom(s) hit accel clamp on step 9, first atom 39 (283507 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 10, first atom 748 (358614 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 993 (232893 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 12, first atom 982 (141207 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 13, first atom 842 (121958 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 14, first atom 1012 (189738 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 15, first atom 630 (201048 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 16, first atom 1027 (195414 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1020 (109259 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 1020 (129790 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 19, first atom 1073 (104087 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 20, first atom 956 (120320 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1020 (140072 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 78 (136245 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1020 (129568 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1021 (201397 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1020 (128287 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1021 (162106 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1022 (201050 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1021 (1406211 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 845 (109523 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1028 (122380 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1087 (136898 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1629 (144874 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1328 (103932 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1295 (106844 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1027 (121346 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1021 (333025 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 845 (147604 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1023 (103656 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1028 (147381 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1021 (106495 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1012 (144783 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1028 (161376 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1086 (329837 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 845 (137331 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 845 (111447 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 845 (139946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 845 (107218 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 993 (118175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1527 (114434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1521 (127184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 845 (107803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1020 (129396 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1034 (112770 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1110 (108066 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 1, first atom 39 (294227 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 2, first atom 955 (137433 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 3, first atom 771 (131262 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 4, first atom 956 (117459 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 955 (139004 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 6, first atom 1019 (104531 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 7, first atom 981 (231516 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 8, first atom 959 (147407 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 956 (281066 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 10, first atom 956 (189196 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 1020 (124328 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 956 (117865 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1020 (137728 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 949 (107325 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1396 (164092 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1024 (133907 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1020 (288430 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1020 (430606 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 951 (133033 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1023 (165327 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1023 (365239 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1276 (109982 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 956 (111526 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1498 (101166 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1032 (105020 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1457 (108969 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1022 (213698 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1022 (160559 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1024 (113594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1034 (162487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1034 (113116 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1412 (112785 -> 100000)
+Warn: 176 atom(s) hit accel clamp on step 7, first atom 39 (284455 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 8, first atom 748 (126111 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 9, first atom 154 (112974 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 483 (115194 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 11, first atom 963 (105927 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 1016 (171518 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 985 (159797 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 960 (114646 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 986 (104875 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1016 (113612 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1084 (112944 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1174 (101016 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1024 (146753 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 20, first atom 1028 (241123 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 21, first atom 1024 (380334 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1024 (105202 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1404 (142950 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1024 (109239 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1029 (1050948 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1027 (118720 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1027 (299241 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1004 (103526 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1004 (134109 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1015 (169270 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1094 (105794 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1030 (188155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1659 (228953 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1659 (189177 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1029 (214980 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1027 (188294 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1030 (170613 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1090 (170832 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1428 (108255 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1428 (162986 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1525 (121195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1300 (105435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 997 (111716 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1656 (142022 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1658 (200399 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1658 (105296 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1657 (148805 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1148 (185469 -> 100000)
+Warn: 171 atom(s) hit accel clamp on step 1, first atom 39 (294025 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 2, first atom 958 (135347 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 3, first atom 771 (128122 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 4, first atom 959 (132129 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 5, first atom 958 (141663 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 6, first atom 1031 (250450 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 7, first atom 984 (168814 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 962 (102825 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 9, first atom 959 (197015 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 10, first atom 959 (170801 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 11, first atom 1023 (161934 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 12, first atom 959 (228528 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 13, first atom 1023 (130345 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 952 (162127 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 1359 (191412 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 16, first atom 1530 (111727 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1023 (488318 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 954 (105863 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 956 (117807 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1026 (136981 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1278 (113828 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 23, first atom 1011 (118443 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1029 (110878 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 25, first atom 1049 (109125 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 26, first atom 1649 (109627 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1025 (118651 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1459 (171853 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1459 (101072 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1431 (133234 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1459 (156462 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1431 (163280 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1012 (110837 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.15 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5749 / 5871 solvent mols in 361 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41173 ms
+Warn: 13 atom(s) hit accel clamp on step 0, first atom 983 (140437 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1162 (143073 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.87 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5928 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41219 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.87 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5745 / 5928 solvent mols in 372 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41745 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 276 (173845 -> 100000)
+Warn: 206 atom(s) hit accel clamp on step 1, first atom 39 (294197 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 2, first atom 958 (133553 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 3, first atom 80 (344609 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 80 (257381 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 5, first atom 958 (137565 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 6, first atom 41 (122527 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 7, first atom 952 (135052 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 8, first atom 277 (173981 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 9, first atom 960 (140993 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 958 (100573 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 12 (129243 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 72 (300594 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 13, first atom 960 (208596 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 960 (327659 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 986 (164549 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1030 (261687 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 17, first atom 987 (297306 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 18, first atom 1030 (104205 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 954 (131415 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 954 (111374 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 960 (149038 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 959 (139928 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1029 (151079 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1046 (124206 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1213 (2122008 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1215 (107583 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 276 (107362 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 958 (154910 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1266 (267824 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1215 (100342 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1212 (106234 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 959 (101700 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1025 (102896 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1015 (105503 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1034 (118169 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1028 (162229 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 38, first atom 1028 (118559 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1230 (111566 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1015 (154513 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1018 (208689 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1426 (124629 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1016 (478607 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1033 (118909 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1221 (700617 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 46, first atom 1014 (139405 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 998 (124328 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1807 (129029 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1219 (127884 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1222 (101915 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 996 (119583 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1028 (243632 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1441 (100150 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1223 (120436 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1017 (110209 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1208 (173107 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1210 (104291 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1440 (103668 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1017 (114353 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1222 (130058 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 276 (172785 -> 100000)
+Warn: 206 atom(s) hit accel clamp on step 1, first atom 39 (294189 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 958 (138277 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 3, first atom 774 (131300 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 4, first atom 959 (113292 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 5, first atom 958 (140396 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 6, first atom 1031 (244552 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 7, first atom 952 (142744 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 8, first atom 339 (185450 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 959 (149810 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 12 (201821 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 11, first atom 12 (262499 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 12, first atom 959 (172164 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 12 (184879 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 928 (104675 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 15, first atom 996 (116607 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 16, first atom 960 (175600 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1023 (1103617 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1023 (767214 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 954 (157657 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 960 (615110 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1023 (107177 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1184 (133789 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 13 (106634 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 970 (154856 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1027 (206494 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1027 (305928 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1023 (209863 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1007 (105240 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1207 (137359 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1187 (414624 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1187 (223765 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1175 (103283 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1207 (673742 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1025 (174945 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1011 (120414 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1186 (189162 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1213 (2089478 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1207 (439079 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1184 (1031243 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1184 (111490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1185 (294497 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1184 (163873 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 951 (101707 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1184 (162935 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1184 (185423 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1207 (162909 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 953 (125157 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 952 (122480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1185 (110057 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1212 (105095 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 84, first atom 1201 (132483 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1201 (115610 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1201 (105573 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 89, first atom 1201 (106025 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1683 (103468 -> 100000)
+Warn: 173 atom(s) hit accel clamp on step 1, first atom 39 (293906 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 2, first atom 960 (135098 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 3, first atom 773 (131288 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 4, first atom 961 (123139 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 5, first atom 960 (139987 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 6, first atom 1024 (104985 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 7, first atom 954 (141346 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 8, first atom 964 (116594 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 9, first atom 961 (216364 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 10, first atom 961 (176707 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 11, first atom 1025 (127835 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 961 (199630 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 13, first atom 1025 (160838 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1025 (177143 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 15, first atom 1181 (112849 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 954 (107431 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 1025 (1077459 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1025 (171499 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 954 (211390 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 956 (281619 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1729 (108043 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1282 (112470 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1181 (108243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1737 (107044 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1579 (321820 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1047 (324005 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1047 (223784 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1581 (154401 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1013 (286079 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1032 (133022 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1281 (177408 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1578 (116638 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1578 (108382 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1038 (159144 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1667 (142655 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1029 (126506 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1650 (140013 -> 100000)
+Warn: 190 atom(s) hit accel clamp on step 7, first atom 39 (289123 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 8, first atom 957 (175022 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 773 (128536 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 10, first atom 984 (214182 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 11, first atom 961 (122046 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 12, first atom 1009 (115004 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 983 (448570 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 958 (107962 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 984 (208885 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 16, first atom 632 (100805 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1014 (170762 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1048 (143897 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 81 (145318 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 20, first atom 958 (114010 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 81 (182488 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1022 (256458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1012 (116165 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 80 (138168 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1024 (141041 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1025 (375697 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1025 (420413 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 961 (112131 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1813 (148066 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1800 (114258 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1216 (100301 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1197 (105482 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1393 (129586 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1394 (111959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1082 (120304 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1145 (136988 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1028 (122566 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1028 (227327 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1076 (320291 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1030 (103435 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1654 (101889 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1076 (333986 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1077 (165575 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1036 (106271 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1010 (115118 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1466 (1238274 -> 100000)
+Warn: 179 atom(s) hit accel clamp on step 5, first atom 39 (286830 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 6, first atom 960 (177704 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 7, first atom 141 (102713 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 80 (107922 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 9, first atom 960 (127289 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 1017 (116271 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 11, first atom 986 (138290 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 964 (114466 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 987 (103120 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 1021 (142058 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1017 (100837 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1079 (223450 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 17, first atom 1025 (188001 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 18, first atom 998 (120193 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 998 (121345 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1079 (157987 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1025 (256425 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1025 (144175 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 80 (174099 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1028 (4227278 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1538 (110140 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1651 (110849 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1466 (102422 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 998 (107061 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1016 (102115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1579 (404310 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1018 (130928 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1532 (122053 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1020 (100287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 998 (102248 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1035 (120044 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1027 (107488 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1532 (118642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1029 (331537 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1086 (114530 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1665 (171764 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1028 (104365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1532 (139776 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 998 (115339 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1217 (230134 -> 100000)
+Warn: 197 atom(s) hit accel clamp on step 1, first atom 39 (294026 -> 100000)
+Warn: 70 atom(s) hit accel clamp on step 2, first atom 956 (142666 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 3, first atom 772 (112334 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 4, first atom 957 (125161 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 5, first atom 956 (143290 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 6, first atom 1018 (107884 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 7, first atom 982 (260230 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 8, first atom 960 (106067 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 957 (189027 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 10, first atom 957 (144163 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 11, first atom 1021 (188600 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 957 (230364 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 13, first atom 1035 (103520 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 14, first atom 1021 (155758 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 15, first atom 994 (139015 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 16, first atom 1400 (131846 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 17, first atom 1021 (1076938 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1021 (337675 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 19, first atom 1033 (115103 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 80 (177940 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1024 (659513 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 994 (100927 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1177 (125158 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 994 (135836 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1026 (106023 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1022 (106477 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1043 (192090 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 29, first atom 1694 (106954 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1532 (124564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 994 (102183 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1461 (123327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1724 (112737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1023 (317563 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1025 (249076 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1695 (112601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1034 (120924 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1448 (101610 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1010 (115028 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 0, first atom 276 (173209 -> 100000)
+Warn: 206 atom(s) hit accel clamp on step 1, first atom 39 (293685 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 280 (128292 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 3, first atom 80 (266815 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 4, first atom 80 (338116 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 5, first atom 83 (180404 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 1029 (505829 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 952 (148431 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 277 (111758 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 9, first atom 959 (247359 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 80 (162531 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 985 (1433864 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 12, first atom 958 (102529 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 952 (114136 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 960 (412938 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 275 (106975 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1024 (153338 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 1013 (195477 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 18, first atom 952 (147949 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 3 (144020 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 20, first atom 954 (104918 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 21, first atom 954 (168937 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 961 (1015408 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 23, first atom 1014 (187483 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 961 (1419174 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 961 (112220 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 961 (131020 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1208 (805105 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 985 (103359 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 961 (141715 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 961 (109446 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1207 (149108 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1013 (1290683 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1207 (2081814 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1015 (153228 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1015 (139367 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1023 (170895 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1031 (188202 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 38, first atom 1031 (125806 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 39, first atom 1033 (102315 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 953 (190002 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 953 (149106 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1023 (103181 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1023 (139609 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1209 (117419 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 974 (127905 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1012 (104464 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1190 (166065 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1207 (132926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1208 (204563 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1031 (183916 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1023 (151362 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1190 (313306 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1023 (192208 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1031 (195249 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1031 (142894 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1032 (316226 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1031 (164655 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1023 (134959 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1023 (136892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1023 (146996 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 72, first atom 1213 (485445 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1614 (103686 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 77, first atom 1013 (115714 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 951 (103766 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1601 (112728 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.14 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5747 / 5870 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39346 ms
+Warn: 10 atom(s) hit accel clamp on step 0, first atom 1009 (142303 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1135 (120301 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1251 (103881 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.86 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5928 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39289 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.86 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5928 solvent mols in 339 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39668 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 278 (131284 -> 100000)
+Warn: 207 atom(s) hit accel clamp on step 1, first atom 39 (294390 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 2, first atom 291 (289514 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 277 (342625 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 4, first atom 277 (302642 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 5, first atom 277 (544179 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 6, first atom 277 (445801 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 277 (273052 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 8, first atom 277 (292991 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 9, first atom 277 (196565 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 10, first atom 277 (132069 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 1021 (259252 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 12, first atom 287 (238996 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 277 (137556 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 14, first atom 277 (253769 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 277 (233126 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 16, first atom 277 (225111 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 17, first atom 277 (273403 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 277 (259411 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 277 (103990 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1076 (636266 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 21, first atom 287 (128769 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 22, first atom 277 (143321 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 23, first atom 277 (285677 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 24, first atom 275 (147080 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 25, first atom 277 (120972 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 26, first atom 276 (326715 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 27, first atom 276 (134878 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 28, first atom 276 (123387 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 29, first atom 277 (145824 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 277 (156479 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 31, first atom 277 (217485 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 32, first atom 277 (103640 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 33, first atom 292 (147896 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 34, first atom 278 (267689 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 35, first atom 277 (128435 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 36, first atom 277 (117193 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 37, first atom 277 (114338 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 38, first atom 284 (300260 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 39, first atom 276 (180120 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 40, first atom 276 (106926 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 41, first atom 276 (105504 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 42, first atom 276 (102075 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 43, first atom 194 (168668 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 44, first atom 277 (158189 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 45, first atom 296 (106776 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 46, first atom 1103 (4146410 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 47, first atom 276 (204766 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 48, first atom 276 (202795 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 49, first atom 1091 (216752 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 50, first atom 1091 (113142 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 51, first atom 263 (172223 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 52, first atom 703 (106399 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 53, first atom 116 (107203 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 54, first atom 278 (150862 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 55, first atom 263 (129061 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 56, first atom 1083 (121203 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 57, first atom 128 (350188 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 58, first atom 274 (135136 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 59, first atom 287 (109243 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 60, first atom 281 (367900 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 61, first atom 134 (111036 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 62, first atom 164 (351076 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 63, first atom 294 (178788 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 64, first atom 286 (100839 -> 100000)
+Warn: 64 atom(s) hit accel clamp on step 65, first atom 717 (257432 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 66, first atom 164 (112746 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 67, first atom 225 (167158 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 68, first atom 629 (173646 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 69, first atom 13 (125946 -> 100000)
+Warn: 69 atom(s) hit accel clamp on step 70, first atom 282 (295581 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 71, first atom 270 (371568 -> 100000)
+Warn: 94 atom(s) hit accel clamp on step 72, first atom 474 (141552 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 73, first atom 3 (137602 -> 100000)
+Warn: 105 atom(s) hit accel clamp on step 74, first atom 271 (124358 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 75, first atom 276 (109232 -> 100000)
+Warn: 112 atom(s) hit accel clamp on step 76, first atom 1 (135165 -> 100000)
+Warn: 123 atom(s) hit accel clamp on step 77, first atom 0 (286575 -> 100000)
+Warn: 131 atom(s) hit accel clamp on step 78, first atom 0 (231466 -> 100000)
+Warn: 138 atom(s) hit accel clamp on step 79, first atom 29 (108879 -> 100000)
+Warn: 138 atom(s) hit accel clamp on step 80, first atom 279 (109521 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 81, first atom 63 (266236 -> 100000)
+Warn: 165 atom(s) hit accel clamp on step 82, first atom 166 (274454 -> 100000)
+Warn: 153 atom(s) hit accel clamp on step 83, first atom 59 (230509 -> 100000)
+Warn: 155 atom(s) hit accel clamp on step 84, first atom 1 (363440 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 85, first atom 69 (347200 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 86, first atom 169 (191173 -> 100000)
+Warn: 216 atom(s) hit accel clamp on step 87, first atom 133 (208239 -> 100000)
+Warn: 203 atom(s) hit accel clamp on step 88, first atom 253 (129346 -> 100000)
+Warn: 249 atom(s) hit accel clamp on step 89, first atom 4 (155279 -> 100000)
+Warn: 235 atom(s) hit accel clamp on step 90, first atom 3 (266330 -> 100000)
+Warn: 252 atom(s) hit accel clamp on step 91, first atom 5 (113197 -> 100000)
+Warn: 258 atom(s) hit accel clamp on step 92, first atom 5 (292921 -> 100000)
+Warn: 293 atom(s) hit accel clamp on step 93, first atom 2 (329544 -> 100000)
+Warn: 325 atom(s) hit accel clamp on step 94, first atom 3 (130076 -> 100000)
+Warn: 374 atom(s) hit accel clamp on step 95, first atom 12 (117591 -> 100000)
+Warn: 392 atom(s) hit accel clamp on step 96, first atom 11 (352876 -> 100000)
+Warn: 441 atom(s) hit accel clamp on step 97, first atom 17 (265514 -> 100000)
+Warn: 504 atom(s) hit accel clamp on step 98, first atom 2 (533463 -> 100000)
+Warn: 509 atom(s) hit accel clamp on step 99, first atom 6 (150927 -> 100000)
+Warn: 504 atom(s) hit accel clamp on step 100, first atom 6 (158538 -> 100000)
+Warn: 572 atom(s) hit accel clamp on step 101, first atom 2 (142616 -> 100000)
+Warn: 655 atom(s) hit accel clamp on step 102, first atom 2 (367248 -> 100000)
+Warn: 673 atom(s) hit accel clamp on step 103, first atom 6 (380483 -> 100000)
+Warn: 730 atom(s) hit accel clamp on step 104, first atom 1 (172306 -> 100000)
+Warn: 757 atom(s) hit accel clamp on step 105, first atom 3 (108379 -> 100000)
+Warn: 838 atom(s) hit accel clamp on step 106, first atom 3 (272471 -> 100000)
+Warn: 879 atom(s) hit accel clamp on step 107, first atom 6 (370684 -> 100000)
+Warn: 940 atom(s) hit accel clamp on step 108, first atom 2 (383449 -> 100000)
+Warn: 935 atom(s) hit accel clamp on step 109, first atom 3 (264874 -> 100000)
+Warn: 996 atom(s) hit accel clamp on step 110, first atom 0 (161433 -> 100000)
+Warn: 1059 atom(s) hit accel clamp on step 111, first atom 0 (158163 -> 100000)
+Warn: 1039 atom(s) hit accel clamp on step 112, first atom 2 (370115 -> 100000)
+Warn: 1059 atom(s) hit accel clamp on step 113, first atom 0 (168601 -> 100000)
+Warn: 1119 atom(s) hit accel clamp on step 114, first atom 2 (399197 -> 100000)
+Warn: 1173 atom(s) hit accel clamp on step 115, first atom 3 (283147 -> 100000)
+Warn: 1137 atom(s) hit accel clamp on step 116, first atom 4 (368478 -> 100000)
+Warn: 1176 atom(s) hit accel clamp on step 117, first atom 3 (104260 -> 100000)
+Warn: 1220 atom(s) hit accel clamp on step 118, first atom 2 (265459 -> 100000)
+Warn: 1190 atom(s) hit accel clamp on step 119, first atom 1 (290427 -> 100000)
+Warn: 1213 atom(s) hit accel clamp on step 120, first atom 3 (100731 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1444 (115249 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1479 (105452 -> 100000)
+Warn: 168 atom(s) hit accel clamp on step 5, first atom 39 (288185 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 6, first atom 964 (158587 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 7, first atom 774 (130760 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 8, first atom 486 (102481 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 964 (119803 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 10, first atom 1021 (139001 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 282 (138870 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 965 (111399 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1021 (121298 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1025 (129560 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1021 (101639 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 16, first atom 1029 (166497 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 17, first atom 1029 (133821 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 1055 (133854 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1221 (168688 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 20, first atom 1238 (241736 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 21, first atom 1029 (105497 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 22, first atom 1667 (155579 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 80 (172957 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1032 (103491 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1032 (130544 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1009 (151082 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1546 (273413 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1476 (117127 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1432 (105941 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1551 (203729 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1218 (103130 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1218 (117589 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1035 (165325 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1669 (138111 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1218 (184998 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1548 (116825 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1159 (122451 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1033 (335945 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1032 (349231 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1035 (176607 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1159 (114898 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1126 (104015 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1546 (170306 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1038 (107299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1025 (118869 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1039 (109333 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 278 (131284 -> 100000)
+Warn: 209 atom(s) hit accel clamp on step 1, first atom 39 (294038 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 2, first atom 291 (288784 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 3, first atom 277 (342316 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 4, first atom 277 (301982 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 5, first atom 277 (530447 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 6, first atom 277 (482885 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 7, first atom 277 (302561 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 8, first atom 277 (202165 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 9, first atom 277 (179099 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 10, first atom 277 (111071 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1021 (196205 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 277 (158627 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 277 (111216 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 14, first atom 277 (285761 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 277 (195869 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 277 (196940 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 17, first atom 277 (188733 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 18, first atom 277 (254476 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 952 (101541 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 276 (198911 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 21, first atom 277 (129230 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 277 (159935 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 276 (144300 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 24, first atom 276 (106090 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1035 (102811 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 26, first atom 287 (122839 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 27, first atom 275 (284826 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 28, first atom 119 (259861 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 29, first atom 277 (100834 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 30, first atom 277 (112464 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 31, first atom 277 (407223 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 32, first atom 113 (118268 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 33, first atom 284 (261343 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 34, first atom 284 (269002 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 35, first atom 300 (122792 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 36, first atom 147 (221156 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 37, first atom 276 (159355 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 38, first atom 1076 (110580 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 39, first atom 278 (134300 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 40, first atom 278 (163860 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 41, first atom 293 (205993 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 42, first atom 275 (153081 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 43, first atom 275 (134437 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 44, first atom 1 (117053 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 45, first atom 287 (277252 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 46, first atom 273 (133478 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 47, first atom 5 (301650 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 48, first atom 262 (186997 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 49, first atom 279 (382481 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 50, first atom 276 (103197 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 51, first atom 285 (185883 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 52, first atom 285 (187710 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 53, first atom 287 (222665 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 54, first atom 287 (155090 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 55, first atom 260 (183654 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 56, first atom 9 (170000 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 57, first atom 270 (216873 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 58, first atom 1015 (671019 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 59, first atom 285 (185060 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 60, first atom 956 (1700367 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 61, first atom 956 (2140980 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 62, first atom 957 (549913 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 63, first atom 3 (126044 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 64, first atom 288 (160941 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 65, first atom 960 (122253 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 66, first atom 288 (186050 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 67, first atom 285 (103592 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 68, first atom 959 (106725 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 69, first atom 580 (182292 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 70, first atom 407 (109324 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 71, first atom 991 (105964 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 72, first atom 402 (297875 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 73, first atom 768 (122998 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 74, first atom 593 (123698 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 75, first atom 461 (341131 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 76, first atom 402 (100113 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 77, first atom 754 (175197 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 78, first atom 717 (157051 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 79, first atom 954 (182610 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 80, first atom 288 (121928 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 81, first atom 278 (244513 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 82, first atom 208 (261553 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 83, first atom 127 (179515 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 84, first atom 291 (169367 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 85, first atom 289 (261232 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 86, first atom 767 (350977 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 87, first atom 748 (348444 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 88, first atom 956 (107462 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 89, first atom 949 (158857 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 90, first atom 244 (130302 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 91, first atom 442 (101080 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 92, first atom 159 (186405 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 93, first atom 65 (170765 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 94, first atom 952 (123959 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 95, first atom 753 (106180 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 96, first atom 949 (533936 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 97, first atom 397 (303564 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 98, first atom 453 (120535 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 99, first atom 132 (170665 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 100, first atom 10 (202970 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 101, first atom 113 (116840 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 102, first atom 955 (167983 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 103, first atom 253 (150943 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 104, first atom 234 (135389 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 105, first atom 6 (107054 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 106, first atom 6 (327322 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 107, first atom 424 (262258 -> 100000)
+Warn: 100 atom(s) hit accel clamp on step 108, first atom 5 (118932 -> 100000)
+Warn: 102 atom(s) hit accel clamp on step 109, first atom 3 (266975 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 110, first atom 6 (189395 -> 100000)
+Warn: 96 atom(s) hit accel clamp on step 111, first atom 5 (104316 -> 100000)
+Warn: 101 atom(s) hit accel clamp on step 112, first atom 390 (175571 -> 100000)
+Warn: 104 atom(s) hit accel clamp on step 113, first atom 8 (126718 -> 100000)
+Warn: 114 atom(s) hit accel clamp on step 114, first atom 183 (349048 -> 100000)
+Warn: 143 atom(s) hit accel clamp on step 115, first atom 3 (113658 -> 100000)
+Warn: 113 atom(s) hit accel clamp on step 116, first atom 3 (123427 -> 100000)
+Warn: 141 atom(s) hit accel clamp on step 117, first atom 119 (164354 -> 100000)
+Warn: 146 atom(s) hit accel clamp on step 118, first atom 1 (218394 -> 100000)
+Warn: 181 atom(s) hit accel clamp on step 119, first atom 1 (411534 -> 100000)
+Warn: 187 atom(s) hit accel clamp on step 120, first atom 7 (399040 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 121, first atom 31 (299783 -> 100000)
+Warn: 232 atom(s) hit accel clamp on step 122, first atom 33 (339164 -> 100000)
+Warn: 255 atom(s) hit accel clamp on step 123, first atom 2 (103868 -> 100000)
+Warn: 302 atom(s) hit accel clamp on step 124, first atom 2 (102065 -> 100000)
+Warn: 309 atom(s) hit accel clamp on step 125, first atom 12 (245564 -> 100000)
+Warn: 352 atom(s) hit accel clamp on step 126, first atom 8 (267627 -> 100000)
+Warn: 379 atom(s) hit accel clamp on step 127, first atom 59 (203628 -> 100000)
+Warn: 393 atom(s) hit accel clamp on step 128, first atom 5 (124473 -> 100000)
+Warn: 441 atom(s) hit accel clamp on step 129, first atom 7 (431033 -> 100000)
+Warn: 492 atom(s) hit accel clamp on step 130, first atom 7 (135481 -> 100000)
+Warn: 524 atom(s) hit accel clamp on step 131, first atom 7 (271715 -> 100000)
+Warn: 556 atom(s) hit accel clamp on step 132, first atom 5 (360970 -> 100000)
+Warn: 618 atom(s) hit accel clamp on step 133, first atom 9 (160194 -> 100000)
+Warn: 678 atom(s) hit accel clamp on step 134, first atom 6 (111020 -> 100000)
+Warn: 725 atom(s) hit accel clamp on step 135, first atom 3 (131161 -> 100000)
+Warn: 814 atom(s) hit accel clamp on step 136, first atom 0 (182556 -> 100000)
+Warn: 828 atom(s) hit accel clamp on step 137, first atom 1 (127129 -> 100000)
+Warn: 882 atom(s) hit accel clamp on step 138, first atom 2 (206678 -> 100000)
+Warn: 934 atom(s) hit accel clamp on step 139, first atom 2 (377474 -> 100000)
+Warn: 1014 atom(s) hit accel clamp on step 140, first atom 6 (225383 -> 100000)
+Warn: 1059 atom(s) hit accel clamp on step 141, first atom 3 (295907 -> 100000)
+Warn: 1083 atom(s) hit accel clamp on step 142, first atom 4 (378194 -> 100000)
+Warn: 1124 atom(s) hit accel clamp on step 143, first atom 0 (113409 -> 100000)
+Warn: 1174 atom(s) hit accel clamp on step 144, first atom 0 (381358 -> 100000)
+Warn: 1233 atom(s) hit accel clamp on step 145, first atom 2 (307918 -> 100000)
+Warn: 1244 atom(s) hit accel clamp on step 146, first atom 2 (373412 -> 100000)
+Warn: 1252 atom(s) hit accel clamp on step 147, first atom 2 (489912 -> 100000)
+Warn: 1282 atom(s) hit accel clamp on step 148, first atom 2 (132336 -> 100000)
+Warn: 1287 atom(s) hit accel clamp on step 149, first atom 1 (633045 -> 100000)
+Warn: 1251 atom(s) hit accel clamp on step 150, first atom 0 (169093 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1471 (224502 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1796 (109353 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1736 (109286 -> 100000)
+Warn: 188 atom(s) hit accel clamp on step 4, first atom 39 (287630 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 5, first atom 958 (143577 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 774 (131274 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 985 (169759 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 8, first atom 958 (122186 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 1023 (398577 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 10, first atom 984 (282889 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 959 (122683 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 985 (191753 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 13, first atom 1019 (172663 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 14, first atom 1019 (116351 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 15, first atom 1049 (174824 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 80 (113246 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 17, first atom 996 (131371 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 18, first atom 1023 (228859 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1232 (223827 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1179 (101749 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 22, first atom 1228 (101411 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1023 (135876 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1026 (231974 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 25, first atom 1672 (157743 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 26, first atom 1025 (283288 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 996 (116377 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1025 (139466 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1117 (103893 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1652 (105236 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1027 (112519 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1268 (121569 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1673 (144308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1033 (107552 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1025 (195021 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1025 (210880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1671 (2137075 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1671 (3353474 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1673 (284863 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1673 (188428 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1673 (269528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1673 (203413 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1673 (166774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1669 (163859 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1672 (163402 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1670 (103438 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1029 (134334 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1670 (121535 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1478 (860765 -> 100000)
+Warn: 174 atom(s) hit accel clamp on step 8, first atom 39 (282939 -> 100000)
+Warn: 63 atom(s) hit accel clamp on step 9, first atom 967 (109177 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 10, first atom 774 (130613 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 486 (128605 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 12, first atom 1015 (101979 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 1020 (203201 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 14, first atom 282 (185892 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 990 (187664 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1024 (297661 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1028 (150423 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1205 (105924 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1028 (108999 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 81 (138493 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1020 (100840 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1028 (174228 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1054 (138868 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1545 (141126 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 80 (184644 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 80 (173064 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 27, first atom 80 (168131 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1031 (4208911 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1008 (137227 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1203 (109928 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1032 (121139 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1032 (121362 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1030 (148510 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1030 (175002 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1030 (121602 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1032 (131520 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1029 (117570 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1030 (365921 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1033 (331343 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 40, first atom 83 (174300 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1034 (157684 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 42, first atom 1031 (297419 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1036 (192935 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1469 (104752 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1030 (328692 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1030 (126026 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1468 (229720 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1198 (131185 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1029 (121616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1198 (224331 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1151 (143530 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 53, first atom 1042 (118478 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1198 (102260 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1203 (123601 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1151 (139392 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1030 (102276 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1030 (220167 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 63, first atom 1030 (116715 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.08 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5745 / 5868 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39478 ms
+Warn: 15 atom(s) hit accel clamp on step 0, first atom 957 (101977 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1169 (165288 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5741 / 5926 solvent mols in 354 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39258 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5741 / 5926 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39261 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1740 (289475 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1802 (161909 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1740 (132010 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1442 (110155 -> 100000)
+Warn: 193 atom(s) hit accel clamp on step 4, first atom 39 (292689 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 5, first atom 964 (122329 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 6, first atom 774 (131454 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 991 (170119 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 8, first atom 1029 (158543 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 9, first atom 1026 (102746 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 990 (228668 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 11, first atom 968 (121936 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 12, first atom 1060 (105296 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 13, first atom 1029 (344969 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1021 (106955 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1055 (105367 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1029 (141934 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 17, first atom 1029 (102243 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 18, first atom 1002 (116321 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1547 (154738 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 20, first atom 1238 (236875 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1659 (100612 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1306 (129459 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1084 (269442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1032 (152581 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1032 (174987 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1669 (193443 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1052 (101348 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1020 (121230 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1238 (110617 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1238 (153747 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1263 (113903 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1238 (101981 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1669 (200799 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1152 (105846 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1279 (106084 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1591 (101502 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1448 (112023 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1672 (114320 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1033 (123728 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1033 (111457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1709 (108596 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1678 (126669 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1669 (113970 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1500 (321530 -> 100000)
+Warn: 198 atom(s) hit accel clamp on step 6, first atom 39 (287239 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 7, first atom 965 (140718 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 8, first atom 774 (131030 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 9, first atom 992 (189446 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 10, first atom 1030 (159997 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 1022 (164745 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 991 (344886 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 969 (109393 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 992 (187053 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1026 (677960 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 16, first atom 1022 (111345 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1030 (147427 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 18, first atom 1030 (109191 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1003 (119682 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1034 (198723 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1030 (110936 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1030 (122875 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1030 (192829 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1042 (108523 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1085 (109192 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1523 (169069 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1554 (118098 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1035 (100652 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1021 (157338 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1021 (190482 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1044 (106493 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1239 (130680 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1226 (123482 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1410 (226461 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1554 (208669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1554 (165451 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1680 (204770 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1226 (183651 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1416 (124655 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1755 (105267 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1036 (113984 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1592 (132069 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1005 (116942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1470 (106545 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.08 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5746 / 5868 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39141 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 990 (137329 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1141 (105470 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1028 (120216 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5926 solvent mols in 355 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39736 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5926 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39283 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 957 (143915 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1037 (113919 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 2, first atom 1029 (155564 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1225 (517992 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 1029 (118480 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1037 (110800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1225 (138777 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1215 (130559 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5926 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39888 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5741 / 5926 solvent mols in 352 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39508 ms
+Warn: 24 atom(s) hit accel clamp on step 0, first atom 991 (103032 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1039 (171900 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1031 (100036 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1039 (130222 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5926 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39358 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5926 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39233 ms
+Warn: 194 atom(s) hit accel clamp on step 5, first atom 39 (286925 -> 100000)
+Warn: 72 atom(s) hit accel clamp on step 6, first atom 965 (149542 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 7, first atom 774 (130981 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 8, first atom 80 (128835 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 9, first atom 965 (109015 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 10, first atom 1022 (134602 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 11, first atom 991 (248624 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 969 (128124 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 992 (179043 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 1022 (145067 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 969 (100487 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 16, first atom 1034 (149043 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1030 (124544 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1003 (105821 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1003 (107443 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 20, first atom 1034 (138335 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1034 (196255 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1030 (132101 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 966 (118888 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 24, first atom 1087 (126629 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1083 (117323 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1010 (100817 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1352 (313112 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1021 (159836 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1021 (142609 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1239 (114945 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1593 (341525 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1289 (136078 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1745 (131412 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1680 (184556 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1680 (155015 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1745 (106352 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1153 (126244 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1530 (111030 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1381 (134889 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1038 (135494 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1745 (100103 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1500 (156995 -> 100000)
+Warn: 196 atom(s) hit accel clamp on step 6, first atom 39 (291614 -> 100000)
+Warn: 68 atom(s) hit accel clamp on step 7, first atom 965 (103612 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 8, first atom 774 (131010 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 9, first atom 774 (126752 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 10, first atom 845 (108927 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 1022 (114213 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 12, first atom 991 (157156 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 13, first atom 969 (128320 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 1022 (128828 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 15, first atom 1026 (165903 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1022 (113910 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1030 (124937 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1030 (122941 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 1022 (163695 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1003 (125406 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1288 (151749 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1030 (228217 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1030 (127870 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1033 (247665 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1033 (236525 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1035 (220992 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1037 (129008 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1033 (243930 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1003 (114893 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1010 (120151 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1010 (107328 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1003 (130640 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1034 (114098 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1039 (102429 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1003 (126109 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1680 (133222 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1038 (151117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1038 (138926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1036 (116074 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1745 (100868 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1676 (112892 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1036 (116555 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1676 (105287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1681 (187615 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1681 (100965 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1745 (101813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1038 (103119 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1128 (479852 -> 100000)
+Warn: 181 atom(s) hit accel clamp on step 1, first atom 39 (293833 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 2, first atom 967 (123249 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 3, first atom 934 (170924 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 4, first atom 80 (141254 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 5, first atom 967 (129501 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 6, first atom 1029 (136577 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 7, first atom 993 (179391 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 994 (274695 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 9, first atom 968 (160735 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 10, first atom 968 (124259 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 11, first atom 1032 (176727 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 968 (216438 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 13, first atom 1224 (161408 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 14, first atom 1032 (117873 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 15, first atom 963 (103850 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 16, first atom 1032 (382282 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 66 (107400 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 18, first atom 1042 (112283 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 19, first atom 1035 (991757 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1035 (169923 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1132 (125944 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1035 (156413 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1228 (115621 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1023 (137759 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1478 (139123 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 26, first atom 1228 (168978 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1228 (136760 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1217 (102662 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1020 (125951 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1228 (127010 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1228 (127305 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1020 (190187 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1128 (112325 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1228 (134631 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1019 (298162 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1019 (109832 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1707 (112178 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1033 (156146 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1129 (166673 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1020 (174205 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1019 (138711 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1040 (145154 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1742 (104472 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.08 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5747 / 5868 solvent mols in 379 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41576 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 1010 (100886 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1037 (126034 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1029 (106045 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1124 (116624 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1651 (103124 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5744 / 5926 solvent mols in 371 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41432 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.80 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5744 / 5926 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41367 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1070 (256349 -> 100000)
+Warn: 218 atom(s) hit accel clamp on step 1, first atom 39 (294879 -> 100000)
+Warn: 67 atom(s) hit accel clamp on step 2, first atom 967 (122392 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 3, first atom 933 (182384 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 4, first atom 968 (130666 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 5, first atom 967 (126901 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 6, first atom 1029 (109634 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 7, first atom 993 (272989 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 8, first atom 994 (135657 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 9, first atom 968 (241636 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 10, first atom 968 (181582 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 11, first atom 1032 (221848 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 968 (218090 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 13, first atom 1036 (129152 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 14, first atom 1032 (180305 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 1005 (127505 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 16, first atom 1227 (102589 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 960 (184211 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 18, first atom 1032 (117304 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 19, first atom 963 (142124 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 961 (100615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 21, first atom 1005 (159356 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 22, first atom 1035 (143466 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1005 (113354 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 24, first atom 1433 (171428 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1005 (133434 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1005 (130027 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1433 (247912 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1005 (194070 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1281 (130763 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1039 (133770 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1227 (381421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1020 (107674 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1227 (230847 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 34, first atom 1227 (107140 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1276 (148341 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1227 (107046 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1433 (121308 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1040 (135882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1819 (101669 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1040 (102797 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1830 (120792 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1040 (128287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1227 (112635 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1040 (156552 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.09 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5748 / 5869 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41265 ms
+Warn: 18 atom(s) hit accel clamp on step 0, first atom 960 (138097 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1143 (165488 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1259 (101696 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1125 (106146 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.81 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5926 solvent mols in 369 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41346 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.81 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5743 / 5926 solvent mols in 368 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41860 ms
+Warn: 226 atom(s) hit accel clamp on step 10, first atom 3 (196471 -> 100000)
+Warn: 71 atom(s) hit accel clamp on step 11, first atom 964 (225614 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 12, first atom 779 (130515 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 13, first atom 388 (130118 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 14, first atom 975 (105632 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 15, first atom 853 (108160 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 16, first atom 997 (205686 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 998 (120289 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 971 (222464 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 971 (268946 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1313 (132389 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 21, first atom 1045 (114664 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 1037 (109074 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1009 (144375 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 24, first atom 963 (132760 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 25, first atom 1244 (293271 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 26, first atom 974 (148657 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1313 (189928 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 964 (161648 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 29, first atom 966 (184852 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1037 (147757 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1042 (191009 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1452 (182805 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1044 (105346 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1507 (104889 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1028 (116436 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1044 (154106 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1488 (119347 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1506 (102220 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1169 (106462 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1043 (150924 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1507 (102458 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1562 (367039 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1532 (100472 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1043 (125988 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1047 (143725 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1093 (106643 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1038 (171328 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1051 (104597 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1043 (146446 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1038 (293567 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1038 (292807 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1451 (100817 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1427 (123720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1564 (118768 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1853 (230097 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1692 (106887 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1435 (100387 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 82, first atom 1688 (327987 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1648 (232155 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1648 (108822 -> 100000)
+Warn: 227 atom(s) hit accel clamp on step 10, first atom 3 (161150 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 11, first atom 130 (146138 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 12, first atom 383 (157774 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 13, first atom 108 (132874 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 14, first atom 970 (107489 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 15, first atom 970 (177081 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 16, first atom 996 (226215 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 381 (220497 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 18, first atom 381 (159893 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 19, first atom 970 (115723 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 395 (101119 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 21, first atom 1036 (242470 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 22, first atom 1036 (229228 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1036 (139142 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1036 (106806 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 25, first atom 1060 (259207 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 26, first atom 1061 (148948 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 27, first atom 1231 (163869 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 1091 (259929 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 29, first atom 963 (150143 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 30, first atom 1037 (124851 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 970 (113326 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1328 (744349 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1042 (113309 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1553 (201016 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1089 (128561 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1503 (134258 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1347 (100549 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1347 (122140 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1045 (107831 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1045 (100462 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1347 (124459 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1310 (156800 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 44, first atom 1038 (376643 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1060 (138982 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 46, first atom 1039 (148493 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1039 (122102 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1077 (239311 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1077 (129832 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1723 (127535 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 52, first atom 1067 (140437 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1837 (100620 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1424 (102720 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1419 (104512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1224 (103716 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1078 (371997 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1579 (297037 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1579 (118521 -> 100000)
+Warn: 228 atom(s) hit accel clamp on step 10, first atom 3 (129289 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 11, first atom 128 (115773 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 12, first atom 383 (108607 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 13, first atom 385 (130669 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 14, first atom 128 (122397 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 15, first atom 851 (129868 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 16, first atom 969 (127213 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 1027 (112696 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 969 (202935 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 19, first atom 969 (371842 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 20, first atom 969 (100074 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 21, first atom 953 (336702 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 969 (142402 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 23, first atom 1035 (104669 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 24, first atom 961 (114302 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1035 (190176 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 26, first atom 1035 (468478 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1286 (169110 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1039 (215296 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 962 (102780 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1007 (114676 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1130 (100491 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1038 (415611 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1038 (155856 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1040 (146239 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 973 (112898 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1286 (149510 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1036 (242072 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1848 (124402 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1074 (122424 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1337 (124659 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1041 (119351 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1044 (100770 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 43, first atom 1058 (127889 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1077 (225362 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1330 (154751 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1022 (108166 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1257 (183697 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1293 (127360 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1090 (159377 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1328 (204192 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1043 (118490 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1058 (115678 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1709 (155755 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1847 (110169 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1847 (284985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1838 (102742 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1846 (176751 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 76, first atom 1838 (271001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1838 (105433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 84, first atom 1846 (373405 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 176.01 Cell vol: 199.99 (ų / 1,000). Dims: 57.091316:.2 x 55.34 x 63.30 Å
+Added 5745 / 5866 solvent mols in 381 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42094 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1041 (120932 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1147 (156948 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5744 / 5923 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39083 ms
+Initializing solvent molecules...
+Solvent-free vol: 177.73 Cell vol: 201.74 (ų / 1,000). Dims: 57.592705:.2 x 55.34 x 63.30 Å
+Added 5744 / 5923 solvent mols in 355 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39390 ms
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1129 (531678 -> 100000)
+Warn: 219 atom(s) hit accel clamp on step 1, first atom 39 (294094 -> 100000)
+Warn: 74 atom(s) hit accel clamp on step 2, first atom 109 (100936 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 3, first atom 777 (131328 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 4, first atom 969 (119329 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 5, first atom 968 (130798 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 6, first atom 1041 (274874 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 7, first atom 994 (226001 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 8, first atom 995 (136588 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 969 (216672 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 10, first atom 969 (171990 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 11, first atom 1033 (135085 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 969 (217270 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 1033 (143610 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 14, first atom 1033 (188078 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1006 (137674 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1193 (112377 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 17, first atom 1033 (552495 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 18, first atom 964 (296521 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 19, first atom 1045 (112907 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 964 (176849 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 963 (175957 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 22, first atom 1697 (102843 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 23, first atom 1307 (138138 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1006 (122918 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 1024 (103299 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1242 (120978 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1006 (127499 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1058 (138041 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1056 (156233 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1006 (112104 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 969 (167268 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1217 (143753 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1229 (189497 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1217 (132468 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1058 (123692 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1661 (109906 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 962 (104644 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1041 (102958 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1835 (157985 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1814 (103197 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1706 (189446 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1723 (102910 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1717 (199102 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.86 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5694 solvent mols in 337 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39057 ms
+Warn: 25 atom(s) hit accel clamp on step 0, first atom 986 (145996 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1145 (118546 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1032 (120057 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1646 (107777 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.53 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5750 solvent mols in 332 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38498 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.53 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5750 solvent mols in 337 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38758 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1532 (135968 -> 100000)
+Warn: 223 atom(s) hit accel clamp on step 6, first atom 39 (278400 -> 100000)
+Warn: 73 atom(s) hit accel clamp on step 7, first atom 968 (142690 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 8, first atom 934 (183160 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 995 (161066 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 10, first atom 1033 (412838 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 1025 (148992 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 12, first atom 994 (161946 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 13, first atom 972 (114348 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1025 (114432 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 1025 (129360 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 16, first atom 1006 (100461 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 17, first atom 1037 (722217 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1037 (361470 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 994 (101481 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1054 (100403 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 21, first atom 1026 (107876 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 22, first atom 1033 (185092 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1033 (178119 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1033 (2082146 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1033 (746555 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1033 (220000 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1031 (112277 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1033 (101611 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1047 (199277 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1033 (122247 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1492 (159464 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1042 (336771 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1737 (135360 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1056 (186227 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1479 (136633 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1156 (190311 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1047 (183481 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1047 (155434 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1298 (119602 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1034 (125914 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1041 (105001 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1059 (100612 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1043 (106761 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1057 (163991 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1059 (125827 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1034 (109118 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1034 (120181 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1034 (121642 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1034 (141076 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.84 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5694 solvent mols in 348 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41089 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 994 (184560 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 994 (109376 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 1040 (251007 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1046 (323490 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1046 (170806 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 7, first atom 1040 (234986 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1646 (107116 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1301 (114179 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1301 (107611 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5614 / 5749 solvent mols in 346 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41444 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5614 / 5749 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41142 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1646 (274027 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1646 (136255 -> 100000)
+Warn: 226 atom(s) hit accel clamp on step 6, first atom 39 (286439 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 7, first atom 970 (172067 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 8, first atom 779 (130975 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 9, first atom 997 (136172 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 10, first atom 850 (105364 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 853 (105593 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 12, first atom 287 (258314 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 13, first atom 287 (195089 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 998 (351412 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 1029 (109576 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 16, first atom 998 (159485 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 17, first atom 998 (121548 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 1037 (104378 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1037 (114966 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 997 (133955 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1406 (133253 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1079 (138377 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1316 (131113 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1037 (191409 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1081 (127860 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1081 (349210 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1039 (149730 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1272 (316912 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1252 (115659 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1480 (108166 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1043 (137143 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1487 (137328 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1080 (101765 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 35, first atom 1284 (128488 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1044 (132308 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 37, first atom 1284 (112880 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1291 (141189 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1061 (133615 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1681 (636046 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1051 (113011 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1248 (110497 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1283 (118414 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1435 (103974 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1690 (127744 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1443 (101967 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1081 (104558 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1574 (193476 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 54, first atom 1044 (104589 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1684 (100705 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1765 (196936 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1063 (120744 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1720 (121859 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1690 (108704 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1132 (390799 -> 100000)
+Warn: 222 atom(s) hit accel clamp on step 1, first atom 39 (294849 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 967 (137380 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 3, first atom 776 (131204 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 4, first atom 968 (108713 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 5, first atom 967 (141876 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 6, first atom 1033 (101118 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 994 (213980 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 8, first atom 972 (120803 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 968 (309948 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 10, first atom 968 (237950 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 1034 (184331 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 12, first atom 968 (166458 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 13, first atom 1038 (211610 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 14, first atom 1021 (112413 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 15, first atom 1006 (103445 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 16, first atom 1136 (129092 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1034 (360574 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1034 (961764 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1040 (173325 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 933 (139152 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 1036 (662605 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1036 (257549 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1057 (109497 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1440 (480655 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1221 (108426 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 26, first atom 1440 (501312 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1221 (222271 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1711 (129997 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 29, first atom 1057 (113454 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1232 (108788 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1057 (205284 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1022 (139692 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1705 (106254 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1758 (122222 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 36, first atom 1703 (187413 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1850 (148260 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1021 (205467 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1245 (120441 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1301 (100418 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1042 (123123 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1758 (152692 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1719 (100143 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1056 (131287 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1849 (104808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1059 (132299 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1849 (119181 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.78 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5613 / 5692 solvent mols in 360 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41244 ms
+Warn: 23 atom(s) hit accel clamp on step 0, first atom 996 (144208 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1042 (119424 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1042 (107489 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 9, first atom 1039 (116910 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.45 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5615 / 5747 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40734 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.45 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5615 / 5747 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40785 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1229 (250722 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1229 (233118 -> 100000)
+Warn: 233 atom(s) hit accel clamp on step 2, first atom 39 (292167 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 3, first atom 109 (100212 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 4, first atom 777 (131420 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 5, first atom 995 (141141 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 968 (116109 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 7, first atom 1041 (236455 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 8, first atom 994 (297415 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 9, first atom 972 (105199 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 10, first atom 995 (110302 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 969 (101491 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 1033 (114941 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 13, first atom 1047 (113605 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 14, first atom 969 (111474 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 15, first atom 1033 (146179 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 16, first atom 1006 (186366 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1006 (102843 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 1032 (117871 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 969 (125466 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 20, first atom 1043 (128301 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1087 (150987 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1006 (225900 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1006 (181089 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 24, first atom 1087 (143576 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 25, first atom 1006 (145564 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1056 (236365 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1056 (100544 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1006 (114088 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1056 (188336 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1056 (159247 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1710 (127822 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1653 (111399 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1056 (420364 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1093 (112391 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1056 (363784 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1560 (186220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1559 (141055 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1041 (118485 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1816 (100110 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1838 (143629 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1041 (102778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1837 (105427 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1837 (129018 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1588 (123988 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1694 (102351 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.89 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5696 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41453 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 994 (110261 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1173 (172064 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.57 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5751 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39870 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.57 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5751 solvent mols in 330 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38600 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1562 (356883 -> 100000)
+Warn: 230 atom(s) hit accel clamp on step 5, first atom 39 (287682 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 6, first atom 296 (468682 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 7, first atom 778 (130865 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 8, first atom 80 (118904 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 297 (103251 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 10, first atom 306 (113977 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 11, first atom 778 (150518 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 778 (163667 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 996 (108036 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 14, first atom 1070 (109737 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 1070 (102006 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 16, first atom 1192 (160800 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1230 (748388 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 18, first atom 296 (152923 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 19, first atom 1007 (115489 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1041 (215787 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 21, first atom 1058 (145776 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1230 (197827 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1229 (100166 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 24, first atom 1041 (113803 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 25, first atom 852 (221399 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 1035 (144617 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1035 (224189 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 852 (101151 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1556 (107127 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1070 (130640 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 31, first atom 1070 (150636 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1044 (126306 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 852 (282499 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1237 (194816 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 35, first atom 1237 (118129 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 36, first atom 1429 (128843 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1247 (190154 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 514 (259553 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1230 (156777 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1059 (289632 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1059 (115680 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1442 (202402 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1059 (114145 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1685 (193041 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1265 (188761 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 46, first atom 1443 (108323 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1443 (105967 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1218 (105671 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1232 (139662 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1230 (105676 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1231 (116398 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1674 (126344 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1218 (101223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1231 (180322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1729 (131858 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1231 (123998 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1442 (173358 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1231 (102254 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1442 (158012 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1674 (114366 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1442 (155614 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1222 (235130 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1443 (153351 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1220 (103373 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 75, first atom 1442 (137419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1444 (113742 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 99, first atom 1001 (206699 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 1762 (1107675 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 103, first atom 1230 (101634 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 107, first atom 1233 (125839 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 108, first atom 1233 (144654 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 111, first atom 1606 (102782 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 112, first atom 1763 (107089 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 113, first atom 1690 (632717 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 114, first atom 1690 (129556 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 118, first atom 1227 (116809 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 122, first atom 1700 (119920 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 123, first atom 1700 (122791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 124, first atom 1700 (402955 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 125, first atom 1700 (203001 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 129, first atom 1491 (103731 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 130, first atom 1491 (244497 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 131, first atom 1491 (113561 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 135, first atom 1702 (159017 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 136, first atom 1718 (186782 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 137, first atom 1612 (116665 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 138, first atom 1718 (172747 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 139, first atom 979 (161133 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 140, first atom 979 (192023 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 141, first atom 979 (105944 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 144, first atom 1106 (662043 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 145, first atom 1106 (2894101 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 146, first atom 970 (105531 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 147, first atom 1106 (112153 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 148, first atom 1612 (115426 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 151, first atom 1610 (170577 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 153, first atom 1639 (108433 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 158, first atom 1597 (490803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 159, first atom 1597 (104979 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 160, first atom 1076 (683136 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 161, first atom 1076 (4141304 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 163, first atom 1076 (191813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 182, first atom 1322 (162410 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 192, first atom 697 (120210 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 199, first atom 1597 (201851 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 200, first atom 1595 (140534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 201, first atom 1597 (107917 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 202, first atom 1595 (119617 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 203, first atom 1595 (156867 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 204, first atom 1595 (202356 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 206, first atom 1596 (343880 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 207, first atom 982 (197633 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 208, first atom 982 (129651 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 209, first atom 1792 (109699 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 210, first atom 1792 (135148 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 211, first atom 1792 (166882 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 215, first atom 1804 (122114 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 220, first atom 1790 (110616 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 221, first atom 1798 (134371 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 222, first atom 1789 (110026 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 224, first atom 1798 (101029 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 236, first atom 1761 (1658489 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 237, first atom 852 (222351 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 238, first atom 851 (209086 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 239, first atom 851 (143063 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 240, first atom 1649 (364277 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 241, first atom 851 (112462 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 242, first atom 841 (173649 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 243, first atom 854 (214280 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 244, first atom 1648 (298463 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 245, first atom 976 (124023 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 246, first atom 976 (262250 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 247, first atom 432 (113035 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 248, first atom 976 (197493 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 249, first atom 528 (188365 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 250, first atom 1825 (137010 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 251, first atom 976 (893034 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 252, first atom 976 (303242 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 253, first atom 1458 (530778 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 254, first atom 1271 (124862 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 255, first atom 990 (162208 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 256, first atom 966 (104701 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 257, first atom 35 (348843 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 258, first atom 990 (142939 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 259, first atom 990 (100555 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 260, first atom 992 (245719 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 261, first atom 992 (547299 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 262, first atom 992 (416813 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 263, first atom 1387 (138493 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 264, first atom 1272 (125764 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 265, first atom 993 (116371 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 266, first atom 507 (299418 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 267, first atom 981 (936908 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 268, first atom 980 (908619 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 269, first atom 980 (659613 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 270, first atom 980 (1034572 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 271, first atom 980 (304518 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 272, first atom 1440 (118772 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 273, first atom 1440 (147377 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 274, first atom 1364 (104161 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 275, first atom 1443 (118157 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 276, first atom 1470 (111658 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 277, first atom 1443 (156810 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 278, first atom 1470 (139366 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 279, first atom 1688 (780323 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 280, first atom 1417 (105275 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 281, first atom 1447 (278963 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 282, first atom 980 (183771 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 283, first atom 512 (175233 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 284, first atom 1414 (138316 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 285, first atom 1446 (426068 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 286, first atom 980 (128424 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 287, first atom 974 (114891 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 288, first atom 1446 (115659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 289, first atom 1446 (129220 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 290, first atom 1461 (105639 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 292, first atom 1004 (106718 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 293, first atom 1004 (121793 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 294, first atom 1395 (104906 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 295, first atom 983 (104664 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 296, first atom 1411 (148847 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 297, first atom 479 (261864 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 298, first atom 1084 (594043 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 299, first atom 1084 (552130 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 300, first atom 1412 (408918 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 301, first atom 483 (119615 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 302, first atom 1412 (580534 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 303, first atom 886 (196343 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 304, first atom 883 (112573 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 305, first atom 1464 (267631 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 306, first atom 1439 (112252 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 307, first atom 1412 (178147 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 308, first atom 1412 (440168 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 309, first atom 1446 (163146 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 310, first atom 1413 (152152 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 311, first atom 1462 (104975 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 312, first atom 1411 (182775 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 313, first atom 1412 (205917 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 314, first atom 534 (114039 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 315, first atom 974 (163639 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 316, first atom 974 (123754 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 317, first atom 990 (127865 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 318, first atom 1451 (107569 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 319, first atom 519 (133171 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 320, first atom 521 (155705 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 321, first atom 1147 (111006 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 322, first atom 1459 (121619 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 323, first atom 974 (102606 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 324, first atom 133 (255279 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 325, first atom 1099 (145783 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 326, first atom 1099 (176256 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 327, first atom 1082 (169583 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 328, first atom 492 (229560 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 329, first atom 1080 (133010 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 330, first atom 1082 (107576 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 331, first atom 237 (160055 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 332, first atom 1115 (100766 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 333, first atom 1107 (441707 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 334, first atom 716 (346570 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 335, first atom 1078 (101755 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 336, first atom 1078 (132861 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 337, first atom 1099 (919994 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 338, first atom 234 (180560 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 339, first atom 159 (349407 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 340, first atom 1101 (134570 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 341, first atom 287 (122432 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 342, first atom 169 (124667 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 343, first atom 490 (139407 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 344, first atom 706 (174384 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 345, first atom 682 (205391 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 346, first atom 12 (261470 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 347, first atom 283 (259958 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 348, first atom 179 (264966 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 349, first atom 721 (125642 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 350, first atom 113 (102723 -> 100000)
+Warn: 62 atom(s) hit accel clamp on step 351, first atom 155 (263754 -> 100000)
+Warn: 65 atom(s) hit accel clamp on step 352, first atom 70 (216176 -> 100000)
+Warn: 66 atom(s) hit accel clamp on step 353, first atom 542 (240589 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 354, first atom 178 (260666 -> 100000)
+Warn: 92 atom(s) hit accel clamp on step 355, first atom 212 (124389 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 356, first atom 263 (135485 -> 100000)
+Warn: 102 atom(s) hit accel clamp on step 357, first atom 211 (370490 -> 100000)
+Warn: 91 atom(s) hit accel clamp on step 358, first atom 136 (171471 -> 100000)
+Warn: 106 atom(s) hit accel clamp on step 359, first atom 108 (259822 -> 100000)
+Warn: 116 atom(s) hit accel clamp on step 360, first atom 137 (124816 -> 100000)
+Warn: 114 atom(s) hit accel clamp on step 361, first atom 178 (274797 -> 100000)
+Warn: 121 atom(s) hit accel clamp on step 362, first atom 93 (159585 -> 100000)
+Warn: 141 atom(s) hit accel clamp on step 363, first atom 63 (261530 -> 100000)
+Warn: 141 atom(s) hit accel clamp on step 364, first atom 72 (153107 -> 100000)
+Warn: 166 atom(s) hit accel clamp on step 365, first atom 17 (254760 -> 100000)
+Warn: 169 atom(s) hit accel clamp on step 366, first atom 132 (250333 -> 100000)
+Warn: 208 atom(s) hit accel clamp on step 367, first atom 4 (316970 -> 100000)
+Warn: 223 atom(s) hit accel clamp on step 368, first atom 4 (239101 -> 100000)
+Warn: 240 atom(s) hit accel clamp on step 369, first atom 0 (122969 -> 100000)
+Warn: 282 atom(s) hit accel clamp on step 370, first atom 19 (255299 -> 100000)
+Warn: 310 atom(s) hit accel clamp on step 371, first atom 39 (110903 -> 100000)
+Warn: 302 atom(s) hit accel clamp on step 372, first atom 69 (490317 -> 100000)
+Warn: 341 atom(s) hit accel clamp on step 373, first atom 13 (257621 -> 100000)
+Warn: 383 atom(s) hit accel clamp on step 374, first atom 1 (329630 -> 100000)
+Warn: 367 atom(s) hit accel clamp on step 375, first atom 6 (349225 -> 100000)
+Warn: 427 atom(s) hit accel clamp on step 376, first atom 6 (202906 -> 100000)
+Warn: 463 atom(s) hit accel clamp on step 377, first atom 3 (264867 -> 100000)
+Warn: 458 atom(s) hit accel clamp on step 378, first atom 1 (368268 -> 100000)
+Warn: 522 atom(s) hit accel clamp on step 379, first atom 20 (218653 -> 100000)
+Warn: 578 atom(s) hit accel clamp on step 380, first atom 11 (101978 -> 100000)
+Warn: 615 atom(s) hit accel clamp on step 381, first atom 18 (349968 -> 100000)
+Warn: 655 atom(s) hit accel clamp on step 382, first atom 3 (111211 -> 100000)
+Warn: 711 atom(s) hit accel clamp on step 383, first atom 3 (273912 -> 100000)
+Warn: 791 atom(s) hit accel clamp on step 384, first atom 2 (468900 -> 100000)
+Warn: 811 atom(s) hit accel clamp on step 385, first atom 2 (355097 -> 100000)
+Warn: 855 atom(s) hit accel clamp on step 386, first atom 3 (108800 -> 100000)
+Warn: 915 atom(s) hit accel clamp on step 387, first atom 1 (320785 -> 100000)
+Warn: 918 atom(s) hit accel clamp on step 388, first atom 0 (168781 -> 100000)
+Warn: 951 atom(s) hit accel clamp on step 389, first atom 0 (296251 -> 100000)
+Warn: 1018 atom(s) hit accel clamp on step 390, first atom 0 (365311 -> 100000)
+Warn: 1088 atom(s) hit accel clamp on step 391, first atom 0 (334688 -> 100000)
+Warn: 1171 atom(s) hit accel clamp on step 392, first atom 0 (269182 -> 100000)
+Warn: 1180 atom(s) hit accel clamp on step 393, first atom 3 (256644 -> 100000)
+Warn: 1220 atom(s) hit accel clamp on step 394, first atom 3 (101468 -> 100000)
+Warn: 1246 atom(s) hit accel clamp on step 395, first atom 1 (107555 -> 100000)
+Warn: 1293 atom(s) hit accel clamp on step 396, first atom 0 (267511 -> 100000)
+Warn: 1284 atom(s) hit accel clamp on step 397, first atom 1 (177855 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 9, first atom 39 (280658 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 10, first atom 299 (522076 -> 100000)
+Warn: 60 atom(s) hit accel clamp on step 11, first atom 937 (138731 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 12, first atom 997 (104794 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 13, first atom 150 (357551 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 309 (114277 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 15, first atom 1043 (108091 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 998 (440808 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 1028 (102607 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 1071 (104660 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 19, first atom 1039 (124404 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 20, first atom 972 (106734 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1040 (130162 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 22, first atom 1233 (537743 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 965 (102207 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1233 (211807 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1222 (271494 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1036 (101540 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1041 (149567 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 28, first atom 1039 (101527 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 29, first atom 1009 (182655 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1275 (102976 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1009 (119283 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1239 (112583 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1241 (142823 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1233 (119850 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1044 (163992 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1044 (122760 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1092 (168532 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1241 (427117 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 297 (175664 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1247 (160022 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1221 (107135 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 43, first atom 1038 (227628 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1041 (246664 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 45, first atom 1044 (176552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1280 (134875 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1234 (112705 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1234 (496172 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1234 (202702 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1044 (307050 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1233 (140729 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1221 (124314 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1044 (106321 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1233 (174635 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 56, first atom 1046 (149582 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 1046 (101968 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1044 (114814 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1698 (129460 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1238 (111151 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1092 (149953 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1244 (161826 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1092 (105463 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1248 (112924 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1233 (104113 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1233 (200049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1233 (110281 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1233 (135938 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1233 (101926 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 77, first atom 1233 (114557 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.82 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5693 solvent mols in 323 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36456 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 997 (117117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1149 (103905 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 353 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40963 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 371 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41215 ms
+Warn: 1 atom(s) hit accel clamp on step 0, first atom 1248 (233153 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1248 (106391 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 6, first atom 39 (283200 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 7, first atom 971 (146384 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 8, first atom 780 (130749 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 492 (102573 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 10, first atom 1036 (110784 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 11, first atom 1036 (334966 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 780 (195999 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 13, first atom 780 (103639 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 998 (135763 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 1039 (340308 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 16, first atom 1036 (163879 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1303 (159461 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 18, first atom 1036 (188366 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 19, first atom 1036 (108381 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 20, first atom 1093 (131134 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1048 (103007 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1196 (125067 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 975 (102736 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1143 (104603 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1197 (163316 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1143 (108471 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1666 (618709 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1134 (104104 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1045 (126939 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1028 (199960 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1044 (140051 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 32, first atom 1045 (127460 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 33, first atom 1059 (162005 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1044 (236691 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1044 (194902 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1059 (166524 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1684 (118612 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1274 (125427 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1697 (256354 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1666 (177029 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1533 (101648 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1194 (100976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1562 (120541 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1044 (124867 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1667 (132090 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 47, first atom 1059 (208852 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1044 (127256 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1552 (215314 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1733 (129572 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1060 (127819 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1274 (102033 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1274 (122615 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1841 (104238 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1571 (180429 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1625 (152160 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1625 (112536 -> 100000)
+Warn: 232 atom(s) hit accel clamp on step 6, first atom 39 (283343 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 7, first atom 299 (458179 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 8, first atom 782 (130711 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 9, first atom 284 (117767 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 10, first atom 300 (134170 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 11, first atom 309 (178812 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 782 (152607 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 325 (139909 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 14, first atom 1000 (108603 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 1041 (164202 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 1038 (149193 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1099 (156497 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 18, first atom 1038 (195147 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1199 (126408 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 20, first atom 1011 (133798 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1199 (187742 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 22, first atom 1062 (147286 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1038 (418244 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1038 (129067 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1231 (116452 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 26, first atom 1011 (107190 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1039 (146143 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1196 (110832 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1061 (131313 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1030 (336932 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 31, first atom 1230 (132556 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1047 (179224 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1224 (180224 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1011 (118644 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1224 (738342 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 36, first atom 299 (121151 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1061 (131671 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1052 (104800 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1250 (123151 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1052 (181331 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1251 (109606 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1052 (127732 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1046 (100088 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1046 (125884 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1241 (971121 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1241 (251636 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1223 (108290 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1236 (150627 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1011 (113878 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1238 (139922 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1238 (178918 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1696 (108554 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1823 (105091 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 57, first atom 1237 (146424 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1236 (103903 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1240 (155387 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 83, first atom 1047 (111942 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 1247 (101220 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.81 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5693 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41981 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 997 (116393 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1031 (110837 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1383 (115336 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5615 / 5748 solvent mols in 356 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41125 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5615 / 5748 solvent mols in 350 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40867 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1214 (124421 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1214 (148050 -> 100000)
+Warn: 228 atom(s) hit accel clamp on step 5, first atom 39 (287436 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 6, first atom 971 (103776 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 7, first atom 780 (131181 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 997 (103262 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 9, first atom 1043 (272014 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 1033 (129070 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 11, first atom 997 (354503 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 975 (123975 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 13, first atom 998 (132494 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 1036 (101486 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 15, first atom 1043 (139897 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1043 (153632 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1075 (184900 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1036 (219060 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1036 (155865 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 20, first atom 1075 (109668 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1042 (102369 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 22, first atom 1036 (174727 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 975 (102690 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 1036 (239014 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1009 (100396 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1076 (234221 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1041 (109402 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1037 (101785 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1078 (119931 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1545 (178813 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1075 (114498 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1289 (102931 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1734 (156287 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1197 (157934 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1076 (109491 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1043 (119184 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1204 (708258 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1204 (313664 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1204 (662918 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 1061 (434336 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1061 (103501 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1723 (106842 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1204 (105577 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1078 (139582 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1832 (161951 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1832 (293568 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1842 (109655 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1545 (102294 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1832 (230308 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1673 (124327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1204 (107262 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1204 (119524 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1092 (102625 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 0, first atom 1566 (148593 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1624 (102941 -> 100000)
+Warn: 221 atom(s) hit accel clamp on step 2, first atom 39 (292399 -> 100000)
+Warn: 75 atom(s) hit accel clamp on step 3, first atom 109 (116348 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 4, first atom 782 (131406 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 5, first atom 710 (118831 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 6, first atom 973 (120709 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 7, first atom 309 (134951 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 299 (152124 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 9, first atom 974 (109998 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 10, first atom 1030 (131432 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 1038 (111864 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 1038 (108774 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 1069 (153586 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 974 (136789 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 15, first atom 1038 (132005 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 16, first atom 1011 (125705 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 17, first atom 1045 (252011 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 18, first atom 1223 (116378 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 19, first atom 1038 (117287 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1042 (366547 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 21, first atom 1045 (103165 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 22, first atom 1135 (112975 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 23, first atom 1276 (495820 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1011 (127799 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1534 (130777 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1011 (105536 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1018 (106058 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 28, first atom 1009 (102372 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1501 (100442 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1040 (150296 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 31, first atom 1677 (112171 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1060 (103701 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1228 (147350 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1061 (109971 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 38, first atom 1100 (262163 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1677 (115860 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1557 (155098 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1713 (112677 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1826 (114865 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1252 (111948 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1549 (108255 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1092 (164377 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1214 (120465 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1214 (130400 -> 100000)
+Warn: 224 atom(s) hit accel clamp on step 5, first atom 39 (289464 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 6, first atom 975 (161713 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 7, first atom 780 (131140 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 8, first atom 80 (121258 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 9, first atom 975 (100137 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 10, first atom 1033 (124636 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 11, first atom 997 (158784 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 12, first atom 975 (130979 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 998 (100353 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 1036 (109402 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 15, first atom 1075 (263926 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 1043 (156692 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1075 (215158 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1036 (118472 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 19, first atom 1009 (122981 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1275 (104786 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 21, first atom 1042 (154470 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1031 (194710 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 975 (109327 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1038 (299853 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 1009 (125645 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 26, first atom 1031 (113996 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 27, first atom 1079 (100169 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1073 (156016 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 29, first atom 1038 (109287 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1684 (113602 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1677 (114158 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1133 (123114 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 33, first atom 1045 (181138 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1085 (104657 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1076 (112425 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1092 (132300 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1594 (105895 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1830 (192511 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1477 (109274 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1061 (319085 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1051 (113899 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1011 (125601 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1042 (926054 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 44, first atom 1040 (102164 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1831 (102454 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1048 (116315 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1011 (105057 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1536 (112519 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1016 (106030 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1279 (115260 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1536 (166598 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1822 (112959 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1039 (211280 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1039 (145558 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1051 (118649 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1075 (100237 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1214 (133171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1214 (162779 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 5, first atom 39 (288375 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 6, first atom 971 (109094 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 7, first atom 780 (130978 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 80 (148557 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 9, first atom 129 (106509 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 1033 (171130 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 11, first atom 997 (181884 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 12, first atom 975 (107482 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 13, first atom 1028 (149975 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 1039 (157283 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 15, first atom 1308 (102352 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 16, first atom 1040 (365829 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 1075 (1959380 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1036 (198368 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 19, first atom 1009 (106103 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1097 (149240 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 21, first atom 973 (122451 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1036 (265027 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1036 (230681 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1040 (142704 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 25, first atom 1009 (100303 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1077 (164326 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1077 (110792 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 1078 (159564 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1078 (104028 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 30, first atom 1028 (116309 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1424 (117677 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1592 (155645 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1424 (100011 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1059 (142460 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 35, first atom 1279 (123278 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 36, first atom 1011 (102799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1424 (118704 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1727 (105458 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1296 (107379 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1050 (129596 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1534 (140796 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1832 (156269 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1050 (101790 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1832 (224557 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 45, first atom 1041 (134583 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1073 (103059 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1037 (113108 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1594 (104808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1712 (187002 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 51, first atom 1016 (108528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1683 (102729 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1546 (103191 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1660 (110728 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1078 (128203 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1695 (110970 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1705 (134385 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1666 (106315 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1214 (122273 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1214 (140996 -> 100000)
+Warn: 227 atom(s) hit accel clamp on step 5, first atom 39 (284860 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 6, first atom 971 (127623 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 7, first atom 780 (131198 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 8, first atom 780 (126786 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 9, first atom 129 (110080 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 10, first atom 1033 (162907 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 11, first atom 780 (159118 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 12, first atom 975 (128390 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 1028 (104606 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 14, first atom 1036 (155050 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 15, first atom 1306 (367074 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 1040 (165674 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 17, first atom 1036 (120357 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 18, first atom 1040 (146795 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 19, first atom 1009 (102138 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 1275 (130112 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 21, first atom 1042 (142982 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 22, first atom 1031 (174898 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 23, first atom 1034 (153832 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 24, first atom 1009 (102314 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1077 (171838 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1031 (186251 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 27, first atom 1479 (125805 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 28, first atom 1078 (100508 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1041 (154529 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 30, first atom 1074 (199562 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 31, first atom 1075 (149484 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1078 (114756 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 33, first atom 1545 (108108 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1076 (101877 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 35, first atom 1075 (291428 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1076 (396016 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1074 (132321 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1723 (114569 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1694 (102422 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1061 (231720 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1051 (137124 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 42, first atom 1416 (106004 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1076 (150606 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1077 (170442 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1076 (120326 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1037 (116066 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1724 (126528 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1037 (100812 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1037 (102775 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1045 (159430 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 58, first atom 1037 (115443 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1076 (171837 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1076 (130042 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1076 (102171 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.82 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5693 solvent mols in 347 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39086 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 997 (132347 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1177 (145506 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 337 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39202 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 341 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38834 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1567 (129758 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1625 (116630 -> 100000)
+Warn: 220 atom(s) hit accel clamp on step 6, first atom 39 (282617 -> 100000)
+Warn: 79 atom(s) hit accel clamp on step 7, first atom 299 (450477 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 8, first atom 782 (130918 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 9, first atom 80 (109985 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 10, first atom 300 (127396 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 11, first atom 308 (122340 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 12, first atom 782 (180648 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 782 (110056 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 14, first atom 1000 (134135 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1235 (102417 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 16, first atom 1038 (168560 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 17, first atom 1038 (125658 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 1235 (147315 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 19, first atom 1038 (178674 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 20, first atom 1231 (121577 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 21, first atom 1042 (178608 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 22, first atom 1033 (108482 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1093 (268599 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1031 (127909 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1040 (109985 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1018 (114817 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 27, first atom 1199 (536718 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1011 (110628 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1018 (265066 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1011 (113527 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1017 (864775 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1018 (158317 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1815 (262125 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1017 (144510 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 297 (165727 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1240 (148470 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 37, first atom 1235 (100542 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1239 (157712 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1046 (163517 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 40, first atom 1040 (227130 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1052 (139054 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1235 (276115 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1236 (188590 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1044 (155605 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1042 (119346 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 46, first atom 1239 (137463 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1235 (133401 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1235 (121494 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1418 (179641 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1224 (101503 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1242 (137935 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1060 (106229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1235 (102339 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 54, first atom 1060 (149318 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1235 (159997 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 57, first atom 1240 (125621 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 58, first atom 1238 (181243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1238 (234464 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1707 (284642 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1237 (244093 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1217 (123890 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1235 (183508 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.81 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5615 / 5693 solvent mols in 355 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41144 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 999 (146736 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 1, first atom 1179 (128876 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5618 / 5749 solvent mols in 343 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40687 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5618 / 5749 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40810 ms
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1568 (239030 -> 100000)
+Warn: 230 atom(s) hit accel clamp on step 8, first atom 39 (279305 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 9, first atom 299 (521917 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 10, first atom 783 (130833 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 11, first atom 80 (104501 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 12, first atom 299 (107362 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 13, first atom 299 (107321 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 14, first atom 783 (183452 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 15, first atom 1001 (165637 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 16, first atom 975 (126184 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 17, first atom 1232 (196625 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 18, first atom 1224 (106955 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 19, first atom 1100 (108150 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 20, first atom 1039 (141604 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 21, first atom 1229 (109076 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 22, first atom 1039 (131324 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1236 (1634507 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 24, first atom 1098 (121994 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 25, first atom 1034 (249189 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 1040 (227662 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1044 (106300 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 28, first atom 1012 (107472 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1044 (113706 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 30, first atom 1072 (105283 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1243 (107125 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1048 (689288 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 33, first atom 1244 (100958 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1062 (134601 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1048 (196757 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1065 (115754 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1065 (175277 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1053 (153189 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1053 (315500 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 1163 (139836 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1047 (109672 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1047 (105947 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1241 (389378 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1047 (182790 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1243 (106152 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 46, first atom 1374 (127117 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1047 (168011 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1242 (123611 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1047 (336946 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1047 (117794 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1100 (118211 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1047 (114834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1012 (125168 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1503 (124413 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1239 (119910 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1237 (304189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1012 (134736 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1237 (104815 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1245 (116596 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1241 (107253 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1243 (124174 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1012 (114727 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 408 (143728 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 66, first atom 1369 (547416 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1369 (1503560 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 68, first atom 1348 (190395 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 1348 (299980 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 70, first atom 1348 (152188 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1369 (1027243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 1369 (135088 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1369 (110492 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1369 (124198 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1374 (103854 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1770 (162449 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 80, first atom 1770 (117507 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 1619 (200482 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 82, first atom 1369 (130632 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1619 (203534 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1374 (203707 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1374 (145030 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 87, first atom 1181 (102327 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1181 (137269 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 89, first atom 1181 (108185 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.83 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5616 / 5693 solvent mols in 362 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41429 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 967 (101481 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1045 (286317 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1045 (139322 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1262 (615509 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5749 solvent mols in 351 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40823 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5749 solvent mols in 345 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41700 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 1000 (164240 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1000 (109875 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 1266 (151803 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1233 (110704 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5749 solvent mols in 358 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40641 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5749 solvent mols in 344 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40725 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1580 (478873 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 1, first atom 39 (294032 -> 100000)
+Warn: 76 atom(s) hit accel clamp on step 2, first atom 299 (501508 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 3, first atom 782 (131333 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 4, first atom 284 (172341 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 5, first atom 973 (123296 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 6, first atom 308 (108777 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 7, first atom 999 (137110 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 977 (130337 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 9, first atom 974 (243958 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 10, first atom 974 (186215 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 11, first atom 1038 (164224 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 974 (140063 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 13, first atom 967 (106591 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 1038 (151341 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 1011 (115307 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 16, first atom 1062 (125072 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 17, first atom 1038 (653920 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 18, first atom 1011 (103824 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 969 (173438 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 974 (102934 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 21, first atom 856 (350619 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 22, first atom 1042 (271997 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 23, first atom 1011 (156534 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1052 (111010 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1250 (887348 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1011 (128316 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 27, first atom 1250 (168924 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 28, first atom 1011 (167182 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1061 (159640 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1063 (114131 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1044 (106223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 32, first atom 1256 (156666 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 34, first atom 1271 (230610 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1235 (133396 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1027 (165771 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1238 (408613 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 39, first atom 1045 (192540 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1011 (310556 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 41, first atom 1223 (132087 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1011 (148113 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 43, first atom 1236 (137417 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1011 (169721 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1011 (175479 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1217 (134201 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1011 (116194 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1374 (124797 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 52, first atom 1236 (106960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1225 (199800 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1237 (263586 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 60, first atom 1235 (238256 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1235 (114409 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1241 (186752 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1063 (107203 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.79 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5615 / 5692 solvent mols in 355 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 42396 ms
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 999 (103726 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1151 (141092 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1540 (102028 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.46 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5618 / 5748 solvent mols in 341 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38378 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.46 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5618 / 5748 solvent mols in 333 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38613 ms
+Warn: 8 atom(s) hit accel clamp on step 0, first atom 1134 (537658 -> 100000)
+Warn: 226 atom(s) hit accel clamp on step 1, first atom 39 (294165 -> 100000)
+Warn: 81 atom(s) hit accel clamp on step 2, first atom 299 (515650 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 300 (109362 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 4, first atom 284 (171515 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 5, first atom 300 (100731 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 6, first atom 309 (123171 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 7, first atom 998 (253295 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 8, first atom 976 (108293 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 9, first atom 973 (196736 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 10, first atom 973 (161468 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 11, first atom 1037 (176707 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 12, first atom 973 (255259 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 13, first atom 299 (218948 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 14, first atom 299 (107763 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 15, first atom 1010 (140540 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 16, first atom 1197 (102386 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 66 (114788 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 18, first atom 1037 (339218 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 19, first atom 1047 (109326 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 938 (112901 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 1010 (109502 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 22, first atom 1041 (104590 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 23, first atom 1392 (106050 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1051 (111616 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1223 (109079 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 26, first atom 1010 (109106 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1060 (240122 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 28, first atom 1551 (143458 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 29, first atom 1010 (105506 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 30, first atom 1037 (231534 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1238 (139389 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 32, first atom 1237 (153290 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 33, first atom 1025 (286118 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 34, first atom 1025 (105102 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 35, first atom 1222 (103166 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1062 (148426 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 37, first atom 1047 (107260 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1222 (124726 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1241 (289060 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 40, first atom 1241 (119314 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1241 (158196 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1234 (107359 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1234 (267714 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 45, first atom 1234 (106620 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1051 (103110 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1234 (478139 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1024 (106732 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1234 (139960 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1234 (302292 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1234 (780949 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1234 (113400 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 53, first atom 1235 (250706 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1042 (103212 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1235 (101694 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1234 (2118357 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1234 (1830693 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1234 (139512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1234 (200946 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1235 (116186 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 62, first atom 1234 (145558 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1234 (110680 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1240 (452799 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1240 (177484 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1234 (122860 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1252 (110422 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1242 (101923 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1237 (267020 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.81 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5693 solvent mols in 349 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38718 ms
+Warn: 16 atom(s) hit accel clamp on step 0, first atom 998 (167729 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 998 (113652 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1314 (118795 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 335 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 38388 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35836 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 998 (213487 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 998 (113625 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1548 (208050 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1548 (157209 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1319 (105199 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1319 (118236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1319 (116117 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1547 (115579 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 12, first atom 1319 (154062 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 17, first atom 1093 (103239 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 18, first atom 1093 (100681 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35656 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36052 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1489 (771370 -> 100000)
+Warn: 221 atom(s) hit accel clamp on step 1, first atom 39 (294022 -> 100000)
+Warn: 77 atom(s) hit accel clamp on step 2, first atom 299 (506044 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 3, first atom 300 (106273 -> 100000)
+Warn: 47 atom(s) hit accel clamp on step 4, first atom 80 (100570 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 5, first atom 300 (104926 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 6, first atom 309 (137871 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 7, first atom 998 (159615 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 8, first atom 972 (117217 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 9, first atom 973 (232285 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 10, first atom 972 (128101 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 11, first atom 1037 (181095 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 12, first atom 973 (119116 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 13, first atom 299 (184189 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 14, first atom 299 (115858 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 15, first atom 965 (149064 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1037 (114945 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1037 (759798 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 18, first atom 968 (339406 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 19, first atom 968 (302071 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 20, first atom 966 (1158434 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 21, first atom 299 (128774 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1017 (100708 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 23, first atom 1010 (145123 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 24, first atom 1059 (124103 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 25, first atom 1250 (242386 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1010 (109512 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 27, first atom 1578 (139371 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 28, first atom 1010 (151137 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1060 (213706 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 32, first atom 1238 (369523 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1239 (565171 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 34, first atom 1161 (144547 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1234 (105356 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 36, first atom 1237 (241333 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 37, first atom 1238 (103903 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 39, first atom 1239 (102073 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1592 (106688 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1077 (208236 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1241 (149553 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 1010 (123679 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 44, first atom 1238 (215645 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 48, first atom 1250 (111511 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 50, first atom 1585 (130313 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1250 (112212 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1045 (115637 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 54, first atom 1582 (111726 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1045 (112937 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1582 (105909 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.82 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5615 / 5693 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36125 ms
+Warn: 17 atom(s) hit accel clamp on step 0, first atom 1023 (176427 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1150 (118617 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1260 (129636 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5749 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35462 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5749 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35716 ms
+Warn: 9 atom(s) hit accel clamp on step 0, first atom 1386 (382496 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1386 (142167 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1386 (130901 -> 100000)
+Warn: 231 atom(s) hit accel clamp on step 4, first atom 39 (286279 -> 100000)
+Warn: 82 atom(s) hit accel clamp on step 5, first atom 299 (474618 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 6, first atom 781 (131284 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 7, first atom 284 (171583 -> 100000)
+Warn: 39 atom(s) hit accel clamp on step 8, first atom 300 (111651 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 9, first atom 309 (130806 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 10, first atom 781 (229351 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 11, first atom 977 (142694 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 12, first atom 1000 (258722 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 1041 (109629 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 1045 (132379 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 15, first atom 1042 (740076 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 16, first atom 1038 (109777 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 17, first atom 1038 (119692 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1199 (180469 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1062 (141330 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 20, first atom 1234 (120402 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 21, first atom 1042 (159523 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 22, first atom 1038 (128994 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 23, first atom 1011 (109412 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1037 (101290 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 25, first atom 856 (129815 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 26, first atom 1087 (119657 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 27, first atom 1199 (100869 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 28, first atom 1043 (143860 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 29, first atom 1043 (108841 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 30, first atom 1243 (100046 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1047 (166597 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 33, first atom 1042 (200981 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1060 (107808 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1243 (153976 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 36, first atom 1564 (103094 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 37, first atom 1162 (104600 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 38, first atom 1564 (235748 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 39, first atom 1595 (344863 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 40, first atom 1547 (102603 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 41, first atom 1246 (231947 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 42, first atom 1249 (350006 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1011 (114648 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1051 (105489 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1237 (122567 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 47, first atom 1242 (121413 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 1595 (216398 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 49, first atom 1229 (128666 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 50, first atom 1238 (188049 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1563 (109317 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1277 (111594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1568 (138492 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 57, first atom 1054 (115774 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 856 (146290 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1239 (139476 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1678 (237472 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 856 (116491 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 856 (103432 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 72, first atom 856 (212795 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 856 (134196 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 856 (184778 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 856 (173087 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 77, first atom 856 (102985 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1237 (108594 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 81, first atom 856 (150195 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 856 (188004 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 83, first atom 856 (160512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 856 (145140 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 89, first atom 856 (170971 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 856 (136791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 95, first atom 856 (134330 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 96, first atom 856 (151003 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 97, first atom 856 (109560 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 102, first atom 856 (118223 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 103, first atom 856 (122803 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 256, first atom 856 (402437 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.82 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5613 / 5693 solvent mols in 319 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36956 ms
+Warn: 25 atom(s) hit accel clamp on step 0, first atom 999 (163189 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 1, first atom 1151 (101694 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 2, first atom 628 (115958 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 3, first atom 1315 (361633 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 4, first atom 1315 (139573 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1315 (125910 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1315 (158307 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1544 (162383 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1544 (155488 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 11, first atom 1540 (200419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 12, first atom 1540 (139238 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 14, first atom 1284 (131982 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 18, first atom 1544 (117542 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35655 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35829 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 966 (170719 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1045 (115717 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1265 (717452 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1265 (494886 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 6, first atom 1263 (102940 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 10, first atom 1593 (124149 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35781 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35549 ms
+Warn: 26 atom(s) hit accel clamp on step 0, first atom 1069 (118892 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 1075 (130067 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1320 (103022 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1288 (252048 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 4, first atom 1288 (147028 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1197 (103217 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 6, first atom 1320 (159541 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 316 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36251 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36198 ms
+Warn: 14 atom(s) hit accel clamp on step 0, first atom 999 (136751 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1153 (140220 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 2, first atom 1046 (107587 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 7, first atom 1744 (100863 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5614 / 5748 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36187 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.48 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5614 / 5748 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35626 ms
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 966 (172241 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1187 (168165 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1270 (119284 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36580 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.49 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5616 / 5749 solvent mols in 316 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36014 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1009 (122448 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1197 (142274 -> 100000)
+Warn: 247 atom(s) hit accel clamp on step 4, first atom 103 (153695 -> 100000)
+Warn: 84 atom(s) hit accel clamp on step 5, first atom 297 (484296 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 6, first atom 779 (131101 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 7, first atom 282 (146609 -> 100000)
+Warn: 57 atom(s) hit accel clamp on step 8, first atom 298 (140285 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 9, first atom 307 (164524 -> 100000)
+Warn: 40 atom(s) hit accel clamp on step 10, first atom 1076 (134064 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 815 (145173 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 12, first atom 638 (235134 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 13, first atom 1100 (140007 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 936 (148369 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 1065 (101219 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 16, first atom 827 (176400 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 17, first atom 1119 (193545 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 18, first atom 1063 (123507 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 935 (179005 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 20, first atom 937 (175073 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 284 (129615 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 22, first atom 937 (176791 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 23, first atom 1231 (229890 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 24, first atom 1231 (112091 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 25, first atom 1097 (128427 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 26, first atom 937 (106816 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 27, first atom 1239 (243045 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 28, first atom 1321 (103868 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 29, first atom 1503 (120007 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1237 (303786 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 31, first atom 1236 (103751 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 32, first atom 1251 (236204 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1728 (252728 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 34, first atom 1241 (125602 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 35, first atom 1225 (123251 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 36, first atom 1250 (142933 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 37, first atom 1252 (375838 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1247 (498594 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 39, first atom 1101 (175263 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1594 (119143 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 41, first atom 1557 (108175 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1240 (160489 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 43, first atom 1240 (330130 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 44, first atom 1224 (105580 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 45, first atom 1224 (113851 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 46, first atom 1094 (123148 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 47, first atom 1189 (248972 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 1194 (112983 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1094 (126612 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1716 (223760 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1227 (109908 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 54, first atom 1246 (246136 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1717 (145200 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 56, first atom 1432 (105263 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 57, first atom 1716 (111030 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1243 (281623 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1243 (151313 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 61, first atom 1236 (139552 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1827 (101253 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1433 (126370 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1827 (113561 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1827 (137560 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 70, first atom 1239 (205334 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 73, first atom 1237 (128893 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.82 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5613 / 5693 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36144 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 964 (137265 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1152 (115252 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5749 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35737 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5749 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35864 ms
+Warn: 20 atom(s) hit accel clamp on step 0, first atom 1076 (145888 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 1183 (145138 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 8, first atom 1307 (102858 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 11, first atom 1307 (107500 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.50 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5749 solvent mols in 319 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35888 ms
+Warn: 5 atom(s) hit accel clamp on step 0, first atom 1137 (566111 -> 100000)
+Warn: 242 atom(s) hit accel clamp on step 1, first atom 39 (293930 -> 100000)
+Warn: 87 atom(s) hit accel clamp on step 2, first atom 107 (100968 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 3, first atom 298 (102620 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 4, first atom 282 (172065 -> 100000)
+Warn: 48 atom(s) hit accel clamp on step 5, first atom 298 (100915 -> 100000)
+Warn: 45 atom(s) hit accel clamp on step 6, first atom 307 (129890 -> 100000)
+Warn: 42 atom(s) hit accel clamp on step 7, first atom 998 (256489 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 8, first atom 816 (302570 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 9, first atom 829 (148203 -> 100000)
+Warn: 38 atom(s) hit accel clamp on step 10, first atom 937 (103267 -> 100000)
+Warn: 41 atom(s) hit accel clamp on step 11, first atom 937 (199093 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 12, first atom 973 (220380 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 297 (125733 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 14, first atom 828 (103160 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 15, first atom 968 (128991 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 1038 (109759 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 17, first atom 939 (102319 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 968 (323502 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 968 (146647 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 20, first atom 1225 (273235 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 21, first atom 968 (119163 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1014 (116087 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 23, first atom 1047 (330046 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 24, first atom 1050 (121941 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 25, first atom 1046 (159181 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1010 (117734 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 27, first atom 1066 (105791 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1010 (133267 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 29, first atom 1051 (172921 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1226 (213699 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 31, first atom 1051 (120334 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 32, first atom 1244 (103178 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1002 (392034 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 34, first atom 1011 (258372 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 43 (242316 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 36, first atom 49 (205847 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 37, first atom 905 (158191 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 38, first atom 909 (167866 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 900 (100002 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 40, first atom 1014 (341072 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 41, first atom 1011 (126539 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 42, first atom 1002 (185198 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 43, first atom 989 (247392 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 44, first atom 1006 (105848 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1008 (628390 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 46, first atom 817 (102834 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 47, first atom 987 (155869 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 48, first atom 49 (945654 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 49, first atom 1002 (427909 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 50, first atom 1011 (113968 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1005 (1286000 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 52, first atom 1001 (141149 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 53, first atom 1001 (167403 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 54, first atom 1011 (144722 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 55, first atom 1010 (148655 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 56, first atom 1011 (365043 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 57, first atom 1011 (141706 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1003 (515924 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1010 (160336 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1010 (250900 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 61, first atom 1014 (101373 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 62, first atom 1002 (213067 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1018 (841688 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 64, first atom 1005 (207340 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 65, first atom 1014 (202791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1018 (163484 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 67, first atom 1012 (108681 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1018 (137792 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 71, first atom 1237 (215542 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 72, first atom 1002 (306976 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 73, first atom 1018 (109834 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 74, first atom 1835 (103273 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 76, first atom 1018 (126345 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 77, first atom 1710 (133816 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1015 (111129 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 79, first atom 1717 (161644 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1013 (106781 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 85, first atom 1728 (110004 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1013 (126740 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 89, first atom 1727 (152908 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 91, first atom 1814 (129086 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 97, first atom 1015 (174646 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 111, first atom 1239 (111805 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.80 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5692 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36790 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 998 (250669 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 1, first atom 998 (144992 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35902 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35946 ms
+Warn: 12 atom(s) hit accel clamp on step 0, first atom 1382 (684004 -> 100000)
+Warn: 225 atom(s) hit accel clamp on step 1, first atom 39 (294047 -> 100000)
+Warn: 78 atom(s) hit accel clamp on step 2, first atom 107 (100636 -> 100000)
+Warn: 52 atom(s) hit accel clamp on step 3, first atom 298 (103899 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 4, first atom 282 (171816 -> 100000)
+Warn: 46 atom(s) hit accel clamp on step 5, first atom 298 (102056 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 6, first atom 307 (133486 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 7, first atom 998 (234603 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 8, first atom 976 (127706 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 9, first atom 973 (203169 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 10, first atom 973 (151252 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 11, first atom 1037 (129316 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 12, first atom 973 (217426 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 13, first atom 966 (174083 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 14, first atom 1046 (106599 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 667 (121851 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 16, first atom 1038 (129377 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 17, first atom 1037 (208822 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 18, first atom 967 (104252 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 19, first atom 966 (163592 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 20, first atom 968 (397116 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 21, first atom 968 (102854 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 22, first atom 1010 (111320 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 23, first atom 1047 (137979 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 24, first atom 1010 (248850 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 25, first atom 1226 (104363 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 26, first atom 1226 (106657 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 27, first atom 1010 (102603 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 28, first atom 1047 (104503 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 29, first atom 1245 (163499 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 30, first atom 1256 (113476 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 31, first atom 1226 (196166 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 32, first atom 1047 (159694 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 33, first atom 1580 (294512 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 35, first atom 1245 (122034 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1243 (105172 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 38, first atom 1064 (125158 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1243 (114034 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1079 (219016 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1064 (135376 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 42, first atom 1580 (665112 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 43, first atom 667 (137741 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 44, first atom 1238 (105534 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1046 (120734 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 46, first atom 1046 (103259 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1046 (101189 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 48, first atom 855 (133967 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 49, first atom 1240 (142739 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1046 (113263 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 51, first atom 1240 (256796 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1241 (347229 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1244 (100934 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1241 (144104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1243 (164686 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1243 (120207 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 64, first atom 1579 (147269 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1064 (177495 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1064 (101685 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 88, first atom 1241 (103043 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.80 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5692 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35996 ms
+Warn: 22 atom(s) hit accel clamp on step 0, first atom 998 (174361 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 1, first atom 998 (111137 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1095 (122609 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35546 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35965 ms
+Warn: 21 atom(s) hit accel clamp on step 0, first atom 1017 (103828 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1184 (163211 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35739 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35587 ms
+Warn: 7 atom(s) hit accel clamp on step 0, first atom 1018 (143882 -> 100000)
+Warn: 246 atom(s) hit accel clamp on step 1, first atom 131 (275669 -> 100000)
+Warn: 83 atom(s) hit accel clamp on step 2, first atom 297 (504612 -> 100000)
+Warn: 59 atom(s) hit accel clamp on step 3, first atom 298 (104734 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 4, first atom 282 (171413 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 5, first atom 298 (101510 -> 100000)
+Warn: 44 atom(s) hit accel clamp on step 6, first atom 306 (104071 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 7, first atom 1096 (135117 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 8, first atom 816 (304128 -> 100000)
+Warn: 31 atom(s) hit accel clamp on step 9, first atom 973 (182099 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 10, first atom 973 (155837 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 11, first atom 855 (110936 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 12, first atom 973 (231281 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 13, first atom 828 (177461 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 14, first atom 828 (176260 -> 100000)
+Warn: 23 atom(s) hit accel clamp on step 15, first atom 973 (113304 -> 100000)
+Warn: 25 atom(s) hit accel clamp on step 16, first atom 936 (147262 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 17, first atom 1235 (120886 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 18, first atom 965 (149015 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1224 (162564 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 934 (125272 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 21, first atom 1223 (229538 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 22, first atom 1135 (118945 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1247 (114910 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 24, first atom 944 (103031 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 25, first atom 1238 (116669 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 26, first atom 1235 (103104 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1254 (102189 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 28, first atom 855 (286859 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 29, first atom 1250 (253665 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 30, first atom 1243 (350995 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 31, first atom 1225 (112070 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 32, first atom 1239 (140543 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 33, first atom 1235 (155998 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1162 (156822 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 35, first atom 1560 (153830 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 36, first atom 1247 (364188 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1241 (131344 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 38, first atom 1235 (100865 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1223 (342085 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 40, first atom 1223 (684362 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 41, first atom 1723 (437170 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 42, first atom 1224 (101009 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 1593 (146173 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 44, first atom 1723 (182544 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1224 (194985 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1241 (102573 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1236 (195104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 48, first atom 1724 (151628 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 49, first atom 1237 (129431 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 50, first atom 1235 (253712 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 51, first atom 1237 (116265 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 52, first atom 1223 (112732 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 53, first atom 1236 (120027 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1254 (151852 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 55, first atom 1724 (235957 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 56, first atom 1723 (263265 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1715 (134048 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 58, first atom 1723 (956457 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 59, first atom 1723 (580111 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1243 (214901 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 62, first atom 1235 (103081 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1723 (151085 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1714 (245329 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 69, first atom 1237 (116216 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 72, first atom 1723 (117353 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.76 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5613 / 5691 solvent mols in 316 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35952 ms
+Warn: 24 atom(s) hit accel clamp on step 0, first atom 998 (231104 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 1, first atom 998 (136367 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 2, first atom 1231 (101163 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 3, first atom 1375 (106506 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.43 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5618 / 5747 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35673 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.43 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5618 / 5747 solvent mols in 320 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 35586 ms
+Warn: 3 atom(s) hit accel clamp on step 0, first atom 1572 (437584 -> 100000)
+Warn: 250 atom(s) hit accel clamp on step 1, first atom 39 (294150 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 2, first atom 107 (100147 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 3, first atom 298 (109741 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 4, first atom 282 (171736 -> 100000)
+Warn: 51 atom(s) hit accel clamp on step 5, first atom 298 (102462 -> 100000)
+Warn: 50 atom(s) hit accel clamp on step 6, first atom 306 (144599 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 7, first atom 999 (302933 -> 100000)
+Warn: 28 atom(s) hit accel clamp on step 8, first atom 817 (253217 -> 100000)
+Warn: 32 atom(s) hit accel clamp on step 9, first atom 974 (177325 -> 100000)
+Warn: 37 atom(s) hit accel clamp on step 10, first atom 974 (130025 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 11, first atom 938 (221464 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 12, first atom 974 (178914 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 13, first atom 829 (178061 -> 100000)
+Warn: 22 atom(s) hit accel clamp on step 14, first atom 829 (177149 -> 100000)
+Warn: 18 atom(s) hit accel clamp on step 15, first atom 1078 (118364 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 16, first atom 937 (152447 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 17, first atom 1036 (312013 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 18, first atom 969 (169766 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 19, first atom 1024 (111608 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 20, first atom 1047 (1852152 -> 100000)
+Warn: 20 atom(s) hit accel clamp on step 21, first atom 1047 (684085 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 22, first atom 1049 (293236 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 23, first atom 1046 (128276 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 24, first atom 1050 (302059 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 25, first atom 1049 (791337 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 26, first atom 1051 (127199 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 27, first atom 1236 (260175 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 28, first atom 1054 (263291 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 29, first atom 829 (176413 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 30, first atom 1236 (219374 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 31, first atom 823 (102943 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 32, first atom 1062 (208026 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 33, first atom 1047 (108565 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 34, first atom 1064 (109830 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1062 (640981 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 1064 (324427 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1064 (435810 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 38, first atom 824 (156921 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 39, first atom 1426 (120416 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 40, first atom 1224 (110669 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 41, first atom 1245 (110376 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 42, first atom 1479 (163864 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 43, first atom 829 (172799 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 829 (171589 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 45, first atom 1249 (132021 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 46, first atom 1236 (115223 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 47, first atom 1224 (153579 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1720 (2206522 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 49, first atom 1720 (844209 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 50, first atom 1240 (104313 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 51, first atom 1237 (125978 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 52, first atom 1224 (122103 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 53, first atom 1721 (142642 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1062 (100888 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 56, first atom 1236 (121227 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1250 (108136 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 58, first atom 1062 (168352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 59, first atom 1238 (201808 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 60, first atom 1808 (121115 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1236 (111419 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 63, first atom 1822 (248135 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 64, first atom 1822 (139515 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1822 (172916 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1712 (113850 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1721 (137791 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1722 (111209 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 78, first atom 1817 (107020 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 86, first atom 1722 (111243 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 89, first atom 1494 (101753 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 92, first atom 1723 (129929 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 95, first atom 1241 (168870 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 0, first atom 1575 (110160 -> 100000)
+Warn: 256 atom(s) hit accel clamp on step 4, first atom 39 (290686 -> 100000)
+Warn: 85 atom(s) hit accel clamp on step 5, first atom 297 (460483 -> 100000)
+Warn: 49 atom(s) hit accel clamp on step 6, first atom 783 (131099 -> 100000)
+Warn: 56 atom(s) hit accel clamp on step 7, first atom 282 (168947 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 8, first atom 90 (131489 -> 100000)
+Warn: 53 atom(s) hit accel clamp on step 9, first atom 306 (145005 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 10, first atom 1001 (211405 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 11, first atom 783 (101622 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 12, first atom 819 (177361 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 13, first atom 947 (128590 -> 100000)
+Warn: 36 atom(s) hit accel clamp on step 14, first atom 1030 (141658 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 15, first atom 1002 (165081 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 16, first atom 831 (177215 -> 100000)
+Warn: 33 atom(s) hit accel clamp on step 17, first atom 1038 (201345 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 18, first atom 1137 (147626 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 19, first atom 941 (175001 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 20, first atom 1018 (108922 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 21, first atom 1048 (114605 -> 100000)
+Warn: 21 atom(s) hit accel clamp on step 22, first atom 1049 (127696 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 23, first atom 1049 (116671 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 24, first atom 1043 (183906 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 25, first atom 1055 (185979 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 26, first atom 1051 (348803 -> 100000)
+Warn: 17 atom(s) hit accel clamp on step 27, first atom 1048 (103276 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 1029 (165977 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 29, first atom 1130 (111242 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 30, first atom 1257 (253184 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 1133 (117114 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 32, first atom 1096 (140445 -> 100000)
+Warn: 15 atom(s) hit accel clamp on step 33, first atom 295 (168785 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 34, first atom 1242 (114242 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 35, first atom 1161 (122102 -> 100000)
+Warn: 10 atom(s) hit accel clamp on step 36, first atom 1165 (104904 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1242 (161810 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 38, first atom 1054 (190096 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 39, first atom 1247 (119668 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 40, first atom 1047 (111996 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 41, first atom 1045 (142507 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 42, first atom 1246 (128880 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 43, first atom 1047 (410811 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 44, first atom 1047 (183678 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 45, first atom 1240 (251343 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 46, first atom 1063 (113042 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 47, first atom 1243 (121488 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 48, first atom 1244 (104730 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 49, first atom 1239 (119059 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 50, first atom 1055 (151242 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 51, first atom 1239 (335126 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 52, first atom 1244 (121524 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1240 (2080578 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 54, first atom 1240 (2076140 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 55, first atom 1730 (1087816 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 56, first atom 1730 (145279 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1730 (123519 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1732 (113208 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 59, first atom 1243 (151248 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 60, first atom 1243 (512569 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 61, first atom 1484 (241379 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1241 (100537 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 64, first atom 1726 (146339 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1064 (163308 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 66, first atom 1848 (112632 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 67, first atom 1238 (199830 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1730 (186817 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 71, first atom 1429 (116659 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 73, first atom 1723 (143737 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 74, first atom 1243 (364104 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 75, first atom 1723 (107816 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 78, first atom 1482 (155333 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1064 (160331 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 83, first atom 1245 (138447 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 86, first atom 1245 (115089 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 90, first atom 1484 (140781 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.80 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5692 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36468 ms
+Warn: 19 atom(s) hit accel clamp on step 0, first atom 966 (174209 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1152 (136351 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 316 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36408 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.47 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5619 / 5748 solvent mols in 321 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36609 ms
+Warn: 4 atom(s) hit accel clamp on step 0, first atom 1259 (170352 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1571 (152634 -> 100000)
+Warn: 262 atom(s) hit accel clamp on step 6, first atom 39 (286947 -> 100000)
+Warn: 80 atom(s) hit accel clamp on step 7, first atom 297 (493829 -> 100000)
+Warn: 58 atom(s) hit accel clamp on step 8, first atom 784 (130949 -> 100000)
+Warn: 61 atom(s) hit accel clamp on step 9, first atom 282 (113329 -> 100000)
+Warn: 55 atom(s) hit accel clamp on step 10, first atom 90 (109248 -> 100000)
+Warn: 54 atom(s) hit accel clamp on step 11, first atom 307 (171440 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 12, first atom 1003 (143177 -> 100000)
+Warn: 27 atom(s) hit accel clamp on step 13, first atom 833 (110105 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 14, first atom 937 (136203 -> 100000)
+Warn: 35 atom(s) hit accel clamp on step 15, first atom 948 (192289 -> 100000)
+Warn: 43 atom(s) hit accel clamp on step 16, first atom 85 (307506 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 17, first atom 1040 (764979 -> 100000)
+Warn: 29 atom(s) hit accel clamp on step 18, first atom 980 (104052 -> 100000)
+Warn: 26 atom(s) hit accel clamp on step 19, first atom 832 (123303 -> 100000)
+Warn: 30 atom(s) hit accel clamp on step 20, first atom 1039 (151513 -> 100000)
+Warn: 34 atom(s) hit accel clamp on step 21, first atom 948 (102693 -> 100000)
+Warn: 24 atom(s) hit accel clamp on step 22, first atom 1032 (133981 -> 100000)
+Warn: 19 atom(s) hit accel clamp on step 23, first atom 1034 (144502 -> 100000)
+Warn: 16 atom(s) hit accel clamp on step 24, first atom 821 (136974 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 25, first atom 1056 (109998 -> 100000)
+Warn: 11 atom(s) hit accel clamp on step 26, first atom 1054 (104835 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 27, first atom 1078 (113965 -> 100000)
+Warn: 14 atom(s) hit accel clamp on step 28, first atom 1239 (386231 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 29, first atom 1037 (111210 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 30, first atom 1043 (105325 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 31, first atom 820 (118730 -> 100000)
+Warn: 13 atom(s) hit accel clamp on step 32, first atom 1039 (115577 -> 100000)
+Warn: 12 atom(s) hit accel clamp on step 33, first atom 1043 (118198 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 34, first atom 1247 (127547 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 35, first atom 1048 (105426 -> 100000)
+Warn: 8 atom(s) hit accel clamp on step 36, first atom 297 (109740 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 37, first atom 1056 (104185 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 38, first atom 1421 (135530 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 39, first atom 1363 (229478 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 40, first atom 1015 (113374 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 41, first atom 1227 (107785 -> 100000)
+Warn: 9 atom(s) hit accel clamp on step 42, first atom 1065 (127401 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 43, first atom 1258 (193422 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 44, first atom 1279 (144559 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 45, first atom 1064 (120630 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 46, first atom 1243 (124232 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 47, first atom 1248 (163634 -> 100000)
+Warn: 7 atom(s) hit accel clamp on step 48, first atom 1319 (143492 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 49, first atom 1248 (145870 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 50, first atom 1051 (183461 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 51, first atom 1245 (122162 -> 100000)
+Warn: 5 atom(s) hit accel clamp on step 52, first atom 1040 (164565 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 53, first atom 1246 (175708 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 54, first atom 1718 (113550 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 55, first atom 1040 (138521 -> 100000)
+Warn: 6 atom(s) hit accel clamp on step 56, first atom 1423 (120609 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 57, first atom 1822 (155154 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 58, first atom 1049 (100171 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 60, first atom 1727 (119569 -> 100000)
+Warn: 3 atom(s) hit accel clamp on step 61, first atom 1713 (120304 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 62, first atom 1040 (153841 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 63, first atom 1711 (104392 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 65, first atom 1435 (151783 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 66, first atom 1711 (118425 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 67, first atom 1240 (173487 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 68, first atom 1240 (337928 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 69, first atom 1240 (187946 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 70, first atom 1240 (106398 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 80, first atom 1719 (165707 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 82, first atom 1719 (161746 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 170.75 Cell vol: 194.68 (ų / 1,000). Dims: 57.091316:.2 x 53.87 x 63.30 Å
+Added 5614 / 5691 solvent mols in 322 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36301 ms
+Warn: 23 atom(s) hit accel clamp on step 0, first atom 1002 (113951 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 1, first atom 1155 (122091 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 2, first atom 1544 (138341 -> 100000)
+Warn: 2 atom(s) hit accel clamp on step 5, first atom 1319 (104906 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.42 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5746 solvent mols in 318 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 41384 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.42 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5746 solvent mols in 317 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 36172 ms
+Warn: 25 atom(s) hit accel clamp on step 0, first atom 1022 (104859 -> 100000)
+Warn: 4 atom(s) hit accel clamp on step 1, first atom 1186 (117719 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 5, first atom 1553 (110990 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 9, first atom 1553 (106667 -> 100000)
+Warn: 1 atom(s) hit accel clamp on step 15, first atom 1553 (116341 -> 100000)
+Initializing solvent molecules...
+Solvent-free vol: 172.42 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5746 solvent mols in 340 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 40743 ms
+Initializing solvent molecules...
+Solvent-free vol: 172.42 Cell vol: 196.39 (ų / 1,000). Dims: 57.592705:.2 x 53.87 x 63.30 Å
+Added 5617 / 5746 solvent mols in 384 ms. Used 74088 loops
+Initializing solvent structure prior to production MD...
+Solvent initialization MD complete in 39853 ms
+=== [n10] 1jvt RL done  Thu Aug 20 11:08:11 CST 2026 ===
+[n10] 完成 -> coverage: /public/home/redelectricity/spice/model/../data/data_efficiency/n10/runs/posttrain/coverage.csv
+看存活：grep 存活突变体 slurm_logs/10_*.out ；伪标签在 /public/home/redelectricity/spice/model/../data/data_efficiency/n10/pseudo_labels/
diff --git a/seventh_mut/n10/checkpoints/.DS_Store b/seventh_mut/n10/checkpoints/.DS_Store
new file mode 100644
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new file mode 100644
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--- /dev/null
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new file mode 100644
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--- /dev/null
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diff --git a/seventh_mut/n10/checkpoints/posttrain/.DS_Store b/seventh_mut/n10/checkpoints/posttrain/.DS_Store
new file mode 100644
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new file mode 100644
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--- /dev/null
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diff --git a/seventh_mut/n10/checkpoints/posttrain/sac_ep0039_actor.weights.h5 b/seventh_mut/n10/checkpoints/posttrain/sac_ep0039_actor.weights.h5
new file mode 100644
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--- /dev/null
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@@ -0,0 +1,3 @@
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diff --git a/seventh_mut/n10/checkpoints/posttrain/sac_ep0039_critic.weights.h5 b/seventh_mut/n10/checkpoints/posttrain/sac_ep0039_critic.weights.h5
new file mode 100644
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diff --git a/seventh_mut/n10/checkpoints/posttrain/sac_ep0039_log_alpha.npy b/seventh_mut/n10/checkpoints/posttrain/sac_ep0039_log_alpha.npy
new file mode 100644
index 0000000000000000000000000000000000000000..0108863f4ac51159e25374b4a101480ef3fcae24
--- /dev/null
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diff --git a/seventh_mut/n10/posttrain.yaml b/seventh_mut/n10/posttrain.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..a4bd17cc46ebd9e9430ab13b89330925f3b45cf4
--- /dev/null
+++ b/seventh_mut/n10/posttrain.yaml
@@ -0,0 +1,100 @@
+env:
+  env_abs_window: true
+  env_dT_clamp: 20.0
+  env_dph_clamp: 2.0
+  env_offset_clamp: true
+  env_offset_dim: 2
+  env_ph_max: 10.0
+  env_ph_min: 2.0
+  env_temp_max: 330.0
+  env_temp_min: 260.0
+  episode_max_steps: 20
+  force_clamp: 0.5
+  force_dim: 16
+  ionic_default: 0.0
+  metric_dim: 5
+  mutation_every: 20
+  ph_max: 14.0
+  ph_min: 0.0
+  ph_rebuild_threshold: 0.05
+  pressure: 1.0
+  relax_iters: 50
+  reward_ref: 100000
+  strict_incomplete: true
+  temp_max: 400.0
+  temp_min: 150.0
+  tolerance: 2.0
+  u_window: 10
+es:
+  conservation_external: ''
+  conservation_mask: true
+  conservation_threshold: 0.8
+  crossover_rate: 0.5
+  elites: 4
+  fitness_survive_steps: 20
+  freeze_backbone: true
+  generations: 50
+  head_b_noise: 0.05
+  head_c_noise: 0.05
+  mutation_rate: 0.1
+  n_mutations_per_candidate:
+  - 1
+  - 3
+  population: 8
+  q_gate: 0.5
+post:
+  anchor_ph: 7.0
+  anchor_temp: 298.0
+  ckpt_dir: ../data/data_efficiency/n10/checkpoints/posttrain
+  ckpt_every: 10
+  conf_batch: 16
+  conf_lr: 0.0001
+  conf_train_interval: 10
+  env_delta_T: 5.0
+  env_delta_ph: 5.0
+  finetune_batch_size: 16
+  finetune_epochs: 1
+  finetune_lr: 0.0001
+  finetune_out: checkpoints/pretrain/finetuned.weights.h5
+  log_dir: ../data/data_efficiency/n10/runs/posttrain
+  log_every: 10
+  max_episodes: 30
+  max_seq_len: 150
+  min_seq_len: 80
+  no_survivor_abort: 15
+  path_a_threads: 2
+  phase_map_dir: ../data/data_efficiency/n10/phase_maps
+  phase_map_interval: 0
+  phase_map_ph_range:
+  - 2.0
+  - 11.0
+  - 1.0
+  phase_map_temp_range:
+  - 250.0
+  - 350.0
+  - 10.0
+  pretrain_ckpt: ../data/data_efficiency/n10/checkpoints/best_weights.weights.h5
+  pretrain_config: configs/pretrain.yaml
+  pretrain_tfrecord_dir: data/tfrecords
+  pseudo_label_dir: ../data/data_efficiency/n10/pseudo_labels
+  pseudo_tfrecord_path: ../data/data_efficiency/n10/pseudo.tfrecord
+  pseudo_weight_repeat: 8
+  quick_check_steps: 20
+sac:
+  aa_dim: 20
+  batch_size: 256
+  buffer_capacity: 300000
+  discrete_position_dim: 256
+  enable_mutation_head: true
+  gamma: 0.99
+  gumbel_tau: 1.0
+  hidden_dim: 256
+  lr_actor: 0.0003
+  lr_alpha: 0.0003
+  lr_critic: 0.0003
+  mutation_every: 20
+  target_entropy_factor: 0.5
+  tau: 0.005
+  track_mutation_mask: true
+  u_ref: 100000
+  update_every_steps: 200
diff --git a/seventh_mut/n10/pretrain.yaml b/seventh_mut/n10/pretrain.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..c7b77e9688fa2fd58aecd8c370510b1d2ed08ddd
--- /dev/null
+++ b/seventh_mut/n10/pretrain.yaml
@@ -0,0 +1,60 @@
+data:
+  cache_dir: data/cache
+  hf_endpoint: https://hf-mirror.com
+  hf_repo: SPICE-Protein/spice_protein
+  local_dir: data/parquet
+  max_chains: 10
+  max_seq_len: 512
+  max_shards: 0
+  min_seq_len: 40
+  source: hf
+  structures_per_shard: 0
+  tfrecord_dir: data/data_efficiency/n10/tfrecords
+  use_env_filtered: false
+model:
+  dist_bins: 48
+  dist_dim: 32
+  dist_max: 48.0
+  dist_min: 3.0
+  distogram_fp16: true
+  dropout: 0.1
+  embed_dim: 256
+  env_dim: 3
+  ffn_dim: 1024
+  frame_recycle_steps: 2
+  frame_refine_dim: 64
+  frame_refine_heads: 4
+  num_heads: 8
+  num_layers: 6
+  pos_max_len: 1024
+  vocab_size: 23
+train:
+  batch_size: 96
+  cache_path: data/train_cache
+  cache_train: true
+  ckpt_dir: data/data_efficiency/n10/checkpoints
+  ckpt_every: 1000
+  coord_max_len: 200
+  dist_weight: 1.0
+  epochs: 30
+  frame_chirality_weight: 1.0
+  frame_clash_weight: 3.0
+  frame_consistency_weight: 0.5
+  gpu_devices: '0'
+  gpu_mem_growth: true
+  grad_clip: 1.0
+  log_dir: data/data_efficiency/n10/runs
+  log_every: 50
+  lr: 0.001
+  max_steps: 3000
+  pair_warmup_steps: 3000
+  pair_weight: 1.0
+  plateau_auto_stop: false
+  plateau_min_delta: 0.005
+  plateau_patience: 5
+  seed: 42
+  use_gpu: true
+  use_mixed_precision: false
+  val_split: 0.05
+  warmup_steps: 300
+  weight_decay: 0.0001
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