387 lines
13 KiB
Python
387 lines
13 KiB
Python
from __future__ import annotations
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from diceplayer.shared.config.dice_dto import DiceDTO
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from diceplayer.shared.config.step_dto import StepDTO
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from diceplayer.shared.interface import Interface
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from multiprocessing import Process, connection
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from setproctitle import setproctitle
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from typing import Final, TextIO
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from pathlib import Path
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import subprocess
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import shutil
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import random
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import time
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import sys
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import os
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DICE_END_FLAG: Final[str] = "End of simulation"
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DICE_FLAG_LINE: Final[int] = -2
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UMAANG3_TO_GCM3: Final[float] = 1.6605
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MAX_SEED: Final[int] = 4294967295
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class DiceInterface(Interface):
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title = "Diceplayer run"
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def __init__(self, data: dict):
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self.config: DiceDTO = self.set_config(data)
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self.step: StepDTO | None = None
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@staticmethod
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def set_config(data: dict) -> DiceDTO:
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return DiceDTO.from_dict(data)
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def configure(self, step: any):
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self.step = step
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def start(self, cycle: int):
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procs = []
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sentinels = []
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for proc in range(1, self.step.nprocs + 1):
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p = Process(target=self._simulation_process, args=(cycle, proc))
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p.start()
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procs.append(p)
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sentinels.append(p.sentinel)
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while procs:
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finished = connection.wait(sentinels)
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for proc_sentinel in finished:
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i = sentinels.index(proc_sentinel)
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status = procs[i].exitcode
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procs.pop(i)
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sentinels.pop(i)
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if status != 0:
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for p in procs:
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p.terminate()
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sys.exit(status)
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def reset(self):
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del self.step
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def _simulation_process(self, cycle: int, proc: int):
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setproctitle(f"diceplayer-step{cycle:0d}-p{proc:0d}")
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try:
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self._make_proc_dir(cycle, proc)
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self._make_dice_inputs(cycle, proc)
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self._run_dice(cycle, proc)
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except Exception as err:
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sys.exit(err)
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def _make_proc_dir(self, cycle, proc):
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simulation_dir = Path(self.step.simulation_dir)
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if not simulation_dir.exists():
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simulation_dir.mkdir(parents=True)
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proc_dir = Path(
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simulation_dir,
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f"step{cycle:02d}",
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f"p{proc:02d}"
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)
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proc_dir.mkdir(parents=True, exist_ok=True)
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def _make_dice_inputs(self, cycle, proc):
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proc_dir = Path(
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self.step.simulation_dir,
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f"step{cycle:02d}",
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f"p{proc:02d}"
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)
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self._make_potentials(proc_dir)
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random.seed(self._make_dice_seed())
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# This is logic is used to make the initial configuration file
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# for the next cycle using the last.xyz file from the previous cycle.
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if self.config.randominit == 'first' and cycle > 1:
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last_xyz = Path(
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self.step.simulation_dir,
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f"step{(cycle - 1):02d}",
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f"p{proc:02d}",
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"last.xyz"
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)
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if not last_xyz.exists():
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raise FileNotFoundError(f"File {last_xyz} not found.")
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with open(last_xyz, 'r') as last_xyz_file:
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self._make_init_file(proc_dir, last_xyz_file)
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last_xyz_file.seek(0)
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self.config.dens = self._new_density(last_xyz_file)
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else:
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self._make_nvt_ter(cycle, proc_dir)
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if len(self.config.nstep) == 2:
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self._make_nvt_eq(proc_dir)
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elif len(self.config.nstep) == 3:
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self._make_npt_ter(cycle, proc_dir)
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self._make_npt_eq(proc_dir)
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def _run_dice(self, cycle: int, proc: int):
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working_dir = os.getcwd()
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proc_dir = Path(
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self.step.simulation_dir,
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f"step{cycle:02d}",
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f"p{proc:02d}"
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)
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os.chdir(proc_dir)
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if not (self.config.randominit == 'first' and cycle > 1):
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self.run_dice_file(cycle, proc, "NVT.ter")
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if len(self.config.nstep) == 2:
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self.run_dice_file(cycle, proc, "NVT.eq")
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elif len(self.config.nstep) == 3:
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self.run_dice_file(cycle, proc, "NPT.ter")
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self.run_dice_file(cycle, proc, "NPT.eq")
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os.chdir(working_dir)
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xyz_file = Path(proc_dir, "phb.xyz")
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last_xyz_file = Path(proc_dir, "last.xyz")
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if xyz_file.exists():
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shutil.copy(xyz_file, last_xyz_file)
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else:
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raise FileNotFoundError(f"File {xyz_file} not found.")
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@staticmethod
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def _make_dice_seed() -> int:
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num = time.time()
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num = (num - int(num)) * 1e6
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num = int((num - int(num)) * 1e6)
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return (os.getpid() * num) % (MAX_SEED + 1)
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def _make_init_file(self, proc_dir: Path, last_xyz_file: TextIO):
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xyz_lines = last_xyz_file.readlines()
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nsites_mm = 0
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for i in range(len(self.step.nmol)):
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nsites_mm += self.step.nmol[i] * len(self.step.molecule[i].atom)
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xyz_lines = xyz_lines[-nsites_mm:]
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input_file = Path(proc_dir, self.config.outname + ".xy")
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with open(input_file, 'w') as f:
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for atom in self.step.molecule[0].atom:
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f.write(
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f"{atom.rx:>10.6f} {atom.ry:>10.6f} {atom.rz:>10.6f}\n"
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)
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for line in xyz_lines:
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atom = line.split()
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rx = float(atom[1])
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ry = float(atom[2])
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rz = float(atom[3])
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f.write(f"{rx:>10.6f} {ry:>10.6f} {rz:>10.6f}\n")
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f.write("$end")
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def _new_density(self, last_xyz_file: TextIO):
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last_xyz_lines = last_xyz_file.readlines()
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box = last_xyz_lines[1].split()
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volume = float(box[-3]) * float(box[-2]) * float(box[-1])
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total_mass = 0
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for i in range(len(self.step.molecule)):
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total_mass += self.step.molecule[i].total_mass * self.step.nmol[i]
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density = (total_mass / volume) * UMAANG3_TO_GCM3
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return density
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def _make_nvt_ter(self, cycle, proc_dir):
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file = Path(proc_dir, "NVT.ter")
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with open(file, 'w') as f:
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f.write(f"title = {self.title} - NVT Thermalization\n")
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f.write(f"ncores = {self.step.ncores}\n")
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f.write(f"ljname = {self.config.ljname}\n")
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f.write(f"outname = {self.config.outname}\n")
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mol_string = " ".join(str(x) for x in self.config.nmol)
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f.write(f"nmol = {mol_string}\n")
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f.write(f"dens = {self.config.dens}\n")
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f.write(f"temp = {self.config.temp}\n")
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if self.config.randominit == "first" and cycle > 1:
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f.write(f"init = yesreadxyz\n")
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f.write(f"nstep = {self.step.altsteps}\n")
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else:
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f.write(f"init = yes\n")
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f.write(f"nstep = {self.config.nstep[0]}\n")
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f.write("vstep = 0\n")
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f.write("mstop = 1\n")
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f.write("accum = no\n")
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f.write("iprint = 1\n")
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f.write("isave = 0\n")
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f.write("irdf = 0\n")
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seed = int(1e6 * random.random())
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f.write(f"seed = {seed}\n")
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f.write(f"upbuf = {self.config.upbuf}")
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def _make_nvt_eq(self, proc_dir):
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file = Path(proc_dir, "NVT.eq")
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with open(file, 'w') as f:
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f.write(f"title = {self.title} - NVT Production\n")
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f.write(f"ncores = {self.step.ncores}\n")
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f.write(f"ljname = {self.config.ljname}\n")
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f.write(f"outname = {self.config.outname}\n")
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mol_string = " ".join(str(x) for x in self.config.nmol)
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f.write(f"nmol = {mol_string}\n")
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f.write(f"dens = {self.config.dens}\n")
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f.write(f"temp = {self.config.temp}\n")
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f.write("init = no\n")
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f.write(f"nstep = {self.config.nstep[1]}\n")
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f.write("vstep = 0\n")
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f.write("mstop = 1\n")
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f.write("accum = no\n")
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f.write("iprint = 1\n")
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f.write(f"isave = {self.config.isave}\n")
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f.write(f"irdf = {10 * self.step.nprocs}\n")
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seed = int(1e6 * random.random())
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f.write("seed = {}\n".format(seed))
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def _make_npt_ter(self, cycle, proc_dir):
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file = Path(proc_dir, "NPT.ter")
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with open(file, 'w') as f:
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f.write(f"title = {self.title} - NPT Thermalization\n")
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f.write(f"ncores = {self.step.ncores}\n")
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f.write(f"ljname = {self.config.ljname}\n")
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f.write(f"outname = {self.config.outname}\n")
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mol_string = " ".join(str(x) for x in self.config.nmol)
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f.write(f"nmol = {mol_string}\n")
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f.write(f"press = {self.config.press}\n")
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f.write(f"temp = {self.config.temp}\n")
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if self.config.randominit == "first" and cycle > 1:
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f.write("init = yesreadxyz\n")
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f.write(f"dens = {self.config.dens:<8.4f}\n")
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f.write(f"vstep = {int(self.step.altsteps / 5)}\n")
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else:
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f.write("init = no\n")
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f.write(f"vstep = {int(self.config.nstep[1] / 5)}\n")
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f.write("nstep = 5\n")
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f.write("mstop = 1\n")
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f.write("accum = no\n")
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f.write("iprint = 1\n")
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f.write("isave = 0\n")
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f.write("irdf = 0\n")
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seed = int(1e6 * random.random())
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f.write(f"seed = {seed}\n")
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def _make_npt_eq(self, proc_dir):
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file = Path(proc_dir, "NPT.eq")
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with open(file, 'w') as f:
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f.write(f"title = {self.title} - NPT Production\n")
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f.write(f"ncores = {self.step.ncores}\n")
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f.write(f"ljname = {self.config.ljname}\n")
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f.write(f"outname = {self.config.outname}\n")
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mol_string = " ".join(str(x) for x in self.config.nmol)
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f.write(f"nmol = {mol_string}\n")
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f.write(f"press = {self.config.press}\n")
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f.write(f"temp = {self.config.temp}\n")
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f.write(f"nstep = 5\n")
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f.write(f"vstep = {int(self.config.nstep[2] / 5)}\n")
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f.write("init = no\n")
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f.write("mstop = 1\n")
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f.write("accum = no\n")
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f.write("iprint = 1\n")
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f.write(f"isave = {self.config.isave}\n")
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f.write(f"irdf = {10 * self.step.nprocs}\n")
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seed = int(1e6 * random.random())
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f.write(f"seed = {seed}\n")
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def _make_potentials(self, proc_dir):
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fstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f}\n"
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file = Path(proc_dir, self.config.ljname)
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with open(file, 'w') as f:
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f.write(f"{self.config.combrule}\n")
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f.write(f"{len(self.step.nmol)}\n")
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nsites_qm = len(self.step.molecule[0].atom)
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f.write(f"{nsites_qm} {self.step.molecule[0].molname}\n")
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for atom in self.step.molecule[0].atom:
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f.write(
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fstr.format(
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atom.lbl,
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atom.na,
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atom.rx,
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atom.ry,
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atom.rz,
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atom.chg,
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atom.eps,
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atom.sig,
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)
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)
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for mol in self.step.molecule[1:]:
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f.write(f"{len(mol.atom)} {mol.molname}\n")
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for atom in mol.atom:
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f.write(
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fstr.format(
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atom.lbl,
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atom.na,
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atom.rx,
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atom.ry,
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atom.rz,
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atom.chg,
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atom.eps,
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atom.sig,
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)
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)
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def run_dice_file(self, cycle: int, proc: int, file_name: str):
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with open(Path(file_name), 'r') as infile, open(Path(file_name + ".out"), 'w') as outfile:
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if shutil.which("bash") is not None:
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exit_status = subprocess.call(
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[
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"bash",
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"-c",
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f"exec -a dice-step{cycle}-p{proc} {self.config.progname} < {infile.name} > {outfile.name}",
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]
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)
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else:
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exit_status = subprocess.call(
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self.config.progname, stdin=infile, stdout=outfile
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)
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if exit_status != 0:
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raise Exception(f"Dice process step{cycle:02d}-p{proc:02d} did not exit properly")
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with open(Path(file_name + ".out"), 'r') as outfile:
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flag = outfile.readlines()[DICE_FLAG_LINE].strip()
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if flag != DICE_END_FLAG:
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raise Exception(f"Dice process step{cycle:02d}-p{proc:02d} did not exit properly")
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