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lammps_restart.py
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lammps_restart.py
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try:
from fabsim.base.fab import *
except ImportError:
from fabsim.base.fab import *
from plugins.FabMD.FabMD import *
import time
@task
def lammps_restart(config, results_dir, **args):
defaults = yaml.load(open(FabMD_path + '/default_settings/lammps.yaml'))
update_environment(defaults)
update_environment(args)
job_number = 1
if "restart_" in results_dir:
results_chunks = results_dir.split('_')
# results_dir starts with 'restart_<x>'.
job_number = int(results_chunks[1])
job_number += 1
if hasattr(env, "label"):
env.label += "_restart_{}".format(job_number)
else:
env.label = "restart_{}".format(job_number)
# Assumption: runs are continued on the same machine.
env.run_prefix_commands = [
"cp -r $previous_job_results/lammps.restart $job_results/"]
pjr = "{}/../{}".format("$job_results", results_dir)
return md_job(config,
'lammps',
lammps_input="restart.{}".format(env.lammps_input),
label=env.label,
run_prefix_commands=env.run_prefix_commands,
previous_job_results=pjr,
**args)
@task
def lammps_wait_complete():
time.sleep(60)
while run(template(env.stat)) != "":
time.sleep(120)
@task
def lammps_babysit(config, **args):
results_dir = lammps(config, **args)
lammps_wait_complete()
for i in range(0, 9):
results_dir = lammps_restart(
config, results_dir.split("/")[-1], **args)
lammps_wait_complete()