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  1. .gitattributes +3 -0
  2. ket_md_seeds_2026-09-23/w20/md_stoich_acoh_s4.log +62 -0
  3. ket_md_seeds_2026-09-23/w20/md_stoich_acohonly_s2.log +67 -0
  4. ket_md_seeds_2026-09-23/w20/md_surfvac_acoh_s5.log +62 -0
  5. ket_md_seeds_2026-09-23/w20/stoich_acoh_s4.extxyz +180 -0
  6. ket_md_seeds_2026-09-23/w20/stoich_acoh_s4_uma_s4.traj +3 -0
  7. ket_md_seeds_2026-09-23/w20/stoich_acoh_s4_uma_s4_final.extxyz +180 -0
  8. ket_md_seeds_2026-09-23/w20/stoich_acoh_s4_uma_s4_log.json +0 -0
  9. ket_md_seeds_2026-09-23/w20/stoich_acohonly_s2.extxyz +162 -0
  10. ket_md_seeds_2026-09-23/w20/stoich_acohonly_s2_uma_s2.traj +3 -0
  11. ket_md_seeds_2026-09-23/w20/stoich_acohonly_s2_uma_s2_final.extxyz +162 -0
  12. ket_md_seeds_2026-09-23/w20/stoich_acohonly_s2_uma_s2_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5.extxyz +179 -0
  14. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5.traj +3 -0
  15. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5_final.extxyz +179 -0
  16. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5_log.json +0 -0
.gitattributes CHANGED
@@ -80,3 +80,6 @@ ket_md_seeds_2026-09-23/w23/surfvac_wateronly_s5_uma_s5.traj filter=lfs diff=lfs
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  ket_md_seeds_2026-09-23/w24/stoich_acohonly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
 
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  ket_md_seeds_2026-09-23/w24/stoich_acohonly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w20/stoich_acoh_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w20/stoich_acohonly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w20/md_stoich_acoh_s4.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 12:50:57.570000 5260 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 23.930 s, E0 = -1420.0761 eV, natoms = 178
6
+ projected wall time for 50000 steps: 332.35 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
+ step 0 0.00 ps Epot -1420.0761 T 522.9 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1416.6860 T 523.8 K 23.5 step/s ETA 0.58 h
13
+ step 2000 2.00 ps Epot -1416.5908 T 533.8 K 23.2 step/s ETA 0.58 h
14
+ step 3000 3.00 ps Epot -1416.4388 T 586.2 K 23.0 step/s ETA 0.57 h
15
+ step 4000 4.00 ps Epot -1416.5000 T 541.0 K 22.8 step/s ETA 0.56 h
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+ step 5000 5.00 ps Epot -1415.6458 T 594.3 K 22.7 step/s ETA 0.55 h
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+ step 6000 6.00 ps Epot -1415.7736 T 594.6 K 22.6 step/s ETA 0.54 h
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+ step 7000 7.00 ps Epot -1415.4471 T 591.9 K 22.6 step/s ETA 0.53 h
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+ step 8000 8.00 ps Epot -1416.2794 T 560.9 K 22.6 step/s ETA 0.52 h
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+ step 9000 9.00 ps Epot -1417.2057 T 615.1 K 22.5 step/s ETA 0.51 h
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+ step 10000 10.00 ps Epot -1416.3425 T 540.0 K 22.5 step/s ETA 0.49 h
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+ step 11000 11.00 ps Epot -1416.1575 T 524.6 K 22.4 step/s ETA 0.48 h
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+ step 12000 12.00 ps Epot -1416.5999 T 433.2 K 22.4 step/s ETA 0.47 h
24
+ step 13000 13.00 ps Epot -1417.0247 T 580.3 K 22.4 step/s ETA 0.46 h
25
+ step 14000 14.00 ps Epot -1416.5277 T 523.2 K 22.4 step/s ETA 0.45 h
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+ step 15000 15.00 ps Epot -1416.9125 T 501.3 K 22.3 step/s ETA 0.44 h
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+ step 16000 16.00 ps Epot -1417.2744 T 515.3 K 22.3 step/s ETA 0.42 h
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+ step 17000 17.00 ps Epot -1417.2268 T 583.8 K 22.3 step/s ETA 0.41 h
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+ step 18000 18.00 ps Epot -1416.8818 T 503.8 K 22.3 step/s ETA 0.40 h
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+ step 19000 19.00 ps Epot -1416.9728 T 546.5 K 22.3 step/s ETA 0.39 h
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+ step 20000 20.00 ps Epot -1416.4836 T 593.6 K 22.3 step/s ETA 0.37 h
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+ step 21000 21.00 ps Epot -1416.1268 T 520.4 K 22.3 step/s ETA 0.36 h
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+ step 22000 22.00 ps Epot -1416.6326 T 532.7 K 22.3 step/s ETA 0.35 h
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+ step 23000 23.00 ps Epot -1416.5155 T 540.2 K 22.3 step/s ETA 0.34 h
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+ step 24000 24.00 ps Epot -1417.6013 T 564.6 K 22.3 step/s ETA 0.32 h
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+ step 25000 25.00 ps Epot -1416.4456 T 563.5 K 22.3 step/s ETA 0.31 h
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+ step 26000 26.00 ps Epot -1416.8612 T 507.1 K 22.2 step/s ETA 0.30 h
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+ step 27000 27.00 ps Epot -1416.2267 T 507.8 K 22.2 step/s ETA 0.29 h
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+ step 28000 28.00 ps Epot -1418.3647 T 539.1 K 22.2 step/s ETA 0.28 h
40
+ step 29000 29.00 ps Epot -1417.6520 T 569.3 K 22.2 step/s ETA 0.26 h
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+ step 30000 30.00 ps Epot -1415.8902 T 551.9 K 22.2 step/s ETA 0.25 h
42
+ step 31000 31.00 ps Epot -1416.6131 T 509.6 K 22.2 step/s ETA 0.24 h
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+ step 32000 32.00 ps Epot -1416.9349 T 519.9 K 22.2 step/s ETA 0.23 h
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+ step 33000 33.00 ps Epot -1417.3882 T 550.1 K 22.2 step/s ETA 0.21 h
45
+ step 34000 34.00 ps Epot -1417.7182 T 598.4 K 22.2 step/s ETA 0.20 h
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+ step 35000 35.00 ps Epot -1416.4950 T 493.2 K 22.2 step/s ETA 0.19 h
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+ step 36000 36.00 ps Epot -1416.8438 T 511.7 K 22.2 step/s ETA 0.18 h
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+ step 37000 37.00 ps Epot -1416.7816 T 523.9 K 22.2 step/s ETA 0.16 h
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+ step 38000 38.00 ps Epot -1417.0392 T 505.6 K 22.2 step/s ETA 0.15 h
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+ step 39000 39.00 ps Epot -1417.7843 T 572.3 K 22.2 step/s ETA 0.14 h
51
+ step 40000 40.00 ps Epot -1417.1865 T 537.3 K 22.2 step/s ETA 0.13 h
52
+ step 41000 41.00 ps Epot -1417.1223 T 531.6 K 22.1 step/s ETA 0.11 h
53
+ step 42000 42.00 ps Epot -1418.2978 T 504.4 K 22.1 step/s ETA 0.10 h
54
+ step 43000 43.00 ps Epot -1417.4415 T 439.8 K 22.1 step/s ETA 0.09 h
55
+ step 44000 44.00 ps Epot -1417.2274 T 554.1 K 22.1 step/s ETA 0.08 h
56
+ step 45000 45.00 ps Epot -1417.0511 T 503.1 K 22.1 step/s ETA 0.06 h
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+ step 46000 46.00 ps Epot -1417.1912 T 612.6 K 22.1 step/s ETA 0.05 h
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+ step 47000 47.00 ps Epot -1417.0117 T 572.0 K 22.1 step/s ETA 0.04 h
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+ step 48000 48.00 ps Epot -1416.7424 T 522.3 K 22.1 step/s ETA 0.03 h
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+ step 49000 49.00 ps Epot -1416.9590 T 492.9 K 22.1 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1417.1668 T 536.6 K 22.1 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_acoh_s4_uma_s4.traj frames=1001 wall=0.63 h
ket_md_seeds_2026-09-23/w20/md_stoich_acohonly_s2.log ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 12:16:10.354000 917 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/compile_fx.py:282: UserWarning: TensorFloat32 tensor cores for float32 matrix multiplication available but not enabled. Consider setting `torch.set_float32_matmul_precision('high')` for better performance.
6
+ warnings.warn(
7
+ W0923 12:16:10.976000 917 torch/_inductor/utils.py:1436] [3/0_1] Not enough SMs to use max_autotune_gemm mode
8
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/lowering.py:1696: FutureWarning: `torch._prims_common.check` is deprecated and will be removed in the future. Please use `torch._check*` functions instead.
9
+ check(
10
+ first force call 47.169 s, E0 = -1336.1164 eV, natoms = 160
11
+ projected wall time for 50000 steps: 655.13 h
12
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
13
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
14
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
15
+ warnings.warn(msg, FutureWarning)
16
+ step 0 0.00 ps Epot -1336.1164 T 535.5 K 0.0 step/s ETA nan h
17
+ step 1000 1.00 ps Epot -1330.8843 T 477.0 K 25.7 step/s ETA 0.53 h
18
+ step 2000 2.00 ps Epot -1331.0504 T 456.9 K 25.3 step/s ETA 0.53 h
19
+ step 3000 3.00 ps Epot -1329.9984 T 506.9 K 25.2 step/s ETA 0.52 h
20
+ step 4000 4.00 ps Epot -1329.9011 T 537.6 K 25.1 step/s ETA 0.51 h
21
+ step 5000 5.00 ps Epot -1329.7733 T 517.5 K 24.9 step/s ETA 0.50 h
22
+ step 6000 6.00 ps Epot -1329.8628 T 473.7 K 24.9 step/s ETA 0.49 h
23
+ step 7000 7.00 ps Epot -1330.1823 T 553.9 K 24.8 step/s ETA 0.48 h
24
+ step 8000 8.00 ps Epot -1330.3513 T 561.0 K 24.8 step/s ETA 0.47 h
25
+ step 9000 9.00 ps Epot -1330.3426 T 572.2 K 24.8 step/s ETA 0.46 h
26
+ step 10000 10.00 ps Epot -1329.3489 T 612.1 K 24.8 step/s ETA 0.45 h
27
+ step 11000 11.00 ps Epot -1329.4591 T 518.1 K 24.8 step/s ETA 0.44 h
28
+ step 12000 12.00 ps Epot -1329.5005 T 551.9 K 24.7 step/s ETA 0.43 h
29
+ step 13000 13.00 ps Epot -1329.9223 T 571.4 K 24.7 step/s ETA 0.42 h
30
+ step 14000 14.00 ps Epot -1330.1038 T 587.6 K 24.7 step/s ETA 0.41 h
31
+ step 15000 15.00 ps Epot -1329.2752 T 492.1 K 24.7 step/s ETA 0.39 h
32
+ step 16000 16.00 ps Epot -1330.1092 T 532.8 K 24.7 step/s ETA 0.38 h
33
+ step 17000 17.00 ps Epot -1331.0586 T 535.3 K 24.7 step/s ETA 0.37 h
34
+ step 18000 18.00 ps Epot -1329.4016 T 506.2 K 24.7 step/s ETA 0.36 h
35
+ step 19000 19.00 ps Epot -1330.1003 T 547.4 K 24.7 step/s ETA 0.35 h
36
+ step 20000 20.00 ps Epot -1330.3788 T 595.9 K 24.7 step/s ETA 0.34 h
37
+ step 21000 21.00 ps Epot -1330.5597 T 577.8 K 24.7 step/s ETA 0.33 h
38
+ step 22000 22.00 ps Epot -1330.5777 T 643.6 K 24.7 step/s ETA 0.32 h
39
+ step 23000 23.00 ps Epot -1329.9528 T 536.0 K 24.7 step/s ETA 0.30 h
40
+ step 24000 24.00 ps Epot -1330.3149 T 541.2 K 24.7 step/s ETA 0.29 h
41
+ step 25000 25.00 ps Epot -1329.1716 T 559.8 K 24.7 step/s ETA 0.28 h
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+ step 26000 26.00 ps Epot -1330.2508 T 483.3 K 24.7 step/s ETA 0.27 h
43
+ step 27000 27.00 ps Epot -1329.3511 T 596.9 K 24.7 step/s ETA 0.26 h
44
+ step 28000 28.00 ps Epot -1329.4805 T 541.3 K 24.7 step/s ETA 0.25 h
45
+ step 29000 29.00 ps Epot -1330.4777 T 641.2 K 24.7 step/s ETA 0.24 h
46
+ step 30000 30.00 ps Epot -1330.5790 T 625.4 K 24.7 step/s ETA 0.22 h
47
+ step 31000 31.00 ps Epot -1330.2773 T 548.6 K 24.7 step/s ETA 0.21 h
48
+ step 32000 32.00 ps Epot -1329.5834 T 533.8 K 24.7 step/s ETA 0.20 h
49
+ step 33000 33.00 ps Epot -1330.4419 T 552.8 K 24.7 step/s ETA 0.19 h
50
+ step 34000 34.00 ps Epot -1329.4602 T 559.8 K 24.7 step/s ETA 0.18 h
51
+ step 35000 35.00 ps Epot -1330.7444 T 502.2 K 24.7 step/s ETA 0.17 h
52
+ step 36000 36.00 ps Epot -1330.0540 T 524.1 K 24.7 step/s ETA 0.16 h
53
+ step 37000 37.00 ps Epot -1330.2711 T 576.7 K 24.7 step/s ETA 0.15 h
54
+ step 38000 38.00 ps Epot -1330.1255 T 574.3 K 24.7 step/s ETA 0.13 h
55
+ step 39000 39.00 ps Epot -1329.4992 T 569.4 K 24.7 step/s ETA 0.12 h
56
+ step 40000 40.00 ps Epot -1330.6162 T 523.5 K 24.7 step/s ETA 0.11 h
57
+ step 41000 41.00 ps Epot -1330.4357 T 531.0 K 24.7 step/s ETA 0.10 h
58
+ step 42000 42.00 ps Epot -1330.2706 T 524.8 K 24.7 step/s ETA 0.09 h
59
+ step 43000 43.00 ps Epot -1330.6494 T 498.7 K 24.7 step/s ETA 0.08 h
60
+ step 44000 44.00 ps Epot -1330.5694 T 493.4 K 24.7 step/s ETA 0.07 h
61
+ step 45000 45.00 ps Epot -1329.4949 T 546.7 K 24.7 step/s ETA 0.06 h
62
+ step 46000 46.00 ps Epot -1330.5140 T 548.9 K 24.7 step/s ETA 0.05 h
63
+ step 47000 47.00 ps Epot -1329.8740 T 624.8 K 24.7 step/s ETA 0.03 h
64
+ step 48000 48.00 ps Epot -1330.0389 T 596.0 K 24.7 step/s ETA 0.02 h
65
+ step 49000 49.00 ps Epot -1328.9294 T 495.1 K 24.7 step/s ETA 0.01 h
66
+ step 50000 50.00 ps Epot -1329.2534 T 575.2 K 24.7 step/s ETA 0.00 h
67
+ DONE /workspace/seeds/out/stoich_acohonly_s2_uma_s2.traj frames=1001 wall=0.56 h
ket_md_seeds_2026-09-23/w20/md_surfvac_acoh_s5.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 13:29:18.898000 5637 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 22.677 s, E0 = -1410.7158 eV, natoms = 177
6
+ projected wall time for 50000 steps: 314.96 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
+ step 0 0.00 ps Epot -1410.7158 T 456.8 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1408.8235 T 515.9 K 24.0 step/s ETA 0.57 h
13
+ step 2000 2.00 ps Epot -1410.6574 T 570.5 K 23.5 step/s ETA 0.57 h
14
+ step 3000 3.00 ps Epot -1411.1541 T 585.4 K 23.2 step/s ETA 0.56 h
15
+ step 4000 4.00 ps Epot -1409.8219 T 508.3 K 23.0 step/s ETA 0.56 h
16
+ step 5000 5.00 ps Epot -1410.1028 T 599.8 K 22.9 step/s ETA 0.55 h
17
+ step 6000 6.00 ps Epot -1410.3211 T 492.0 K 22.8 step/s ETA 0.54 h
18
+ step 7000 7.00 ps Epot -1410.9073 T 539.2 K 22.8 step/s ETA 0.52 h
19
+ step 8000 8.00 ps Epot -1411.2498 T 515.1 K 22.7 step/s ETA 0.51 h
20
+ step 9000 9.00 ps Epot -1411.3399 T 558.1 K 22.7 step/s ETA 0.50 h
21
+ step 10000 10.00 ps Epot -1411.2949 T 615.6 K 22.6 step/s ETA 0.49 h
22
+ step 11000 11.00 ps Epot -1409.7875 T 547.8 K 22.6 step/s ETA 0.48 h
23
+ step 12000 12.00 ps Epot -1411.5858 T 566.5 K 22.6 step/s ETA 0.47 h
24
+ step 13000 13.00 ps Epot -1412.3791 T 522.1 K 22.5 step/s ETA 0.46 h
25
+ step 14000 14.00 ps Epot -1411.2664 T 602.8 K 22.5 step/s ETA 0.44 h
26
+ step 15000 15.00 ps Epot -1412.0121 T 565.0 K 22.5 step/s ETA 0.43 h
27
+ step 16000 16.00 ps Epot -1412.2249 T 544.4 K 22.5 step/s ETA 0.42 h
28
+ step 17000 17.00 ps Epot -1412.5156 T 538.9 K 22.5 step/s ETA 0.41 h
29
+ step 18000 18.00 ps Epot -1411.2579 T 508.8 K 22.5 step/s ETA 0.40 h
30
+ step 19000 19.00 ps Epot -1410.5965 T 502.8 K 22.5 step/s ETA 0.38 h
31
+ step 20000 20.00 ps Epot -1411.9680 T 603.1 K 22.4 step/s ETA 0.37 h
32
+ step 21000 21.00 ps Epot -1411.3416 T 560.2 K 22.4 step/s ETA 0.36 h
33
+ step 22000 22.00 ps Epot -1411.5883 T 476.2 K 22.4 step/s ETA 0.35 h
34
+ step 23000 23.00 ps Epot -1411.3820 T 492.5 K 22.4 step/s ETA 0.33 h
35
+ step 24000 24.00 ps Epot -1411.3540 T 499.4 K 22.4 step/s ETA 0.32 h
36
+ step 25000 25.00 ps Epot -1410.4367 T 568.8 K 22.4 step/s ETA 0.31 h
37
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ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5_log.json ADDED
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