| """Configuration object for an CasMD HPC bundle. |
| |
| The simulation defaults use ff19SB-compatible MDPs, 310.15 K, and a 500 ns |
| production target. Cluster settings remain editable for each deployment. |
| """ |
| from __future__ import annotations |
| from dataclasses import dataclass |
|
|
|
|
| @dataclass(frozen=True) |
| class BundleSpec: |
| |
| production_ns: float = 500.0 |
| nvt_ps: float = 500.0 |
| npt_ps: float = 500.0 |
| timestep_fs: float = 2.0 |
| temperature_K: float = 310.15 |
| output_every_ps: float = 100.0 |
| em_steps: int = 50_000 |
|
|
| |
| job_name: str = "casmd_run" |
| account: str = "hsinglab" |
| partition: str = "gpu-l20" |
| gpus_per_node: str = "l20:4" |
| cpus_per_task: int = 64 |
| nodes: int = 1 |
| time_hours: int = 72 |
| email: str | None = None |
|
|
| |
| gmx_binary: str = "gmx_mpi" |
| spack_env: str | None = "gromacs" |
|
|
| |
| @property |
| def production_steps(self) -> int: |
| return int(self.production_ns * 1_000 / (self.timestep_fs / 1_000.0)) |
|
|
| @property |
| def nvt_steps(self) -> int: |
| return int(self.nvt_ps / (self.timestep_fs / 1_000.0)) |
|
|
| @property |
| def npt_steps(self) -> int: |
| return int(self.npt_ps / (self.timestep_fs / 1_000.0)) |
|
|
| @property |
| def output_every_steps(self) -> int: |
| return int(self.output_every_ps / (self.timestep_fs / 1_000.0)) |
|
|
