def _getJobStatusTree(self):
import xml.etree.ElementTree as ET
import getpass
import time
if self.jobname is None:
raise ValueError("The jobname needs to be defined.")
user = getpass.getuser()
cmd = [self._qstatus, "-u", user, "-xml"]
if self.queue is not None:
cmd += ["-q", ",".join(ensurelist(self.queue))]
logger.debug(cmd)
# This command randomly fails so I need to allow it to repeat or it crashes adaptive
tries = 0
while tries < 3:
try:
ret = check_output(cmd, stderr=DEVNULL)
except CalledProcessError:
if tries == 2:
raise
tries += 1
time.sleep(3)
continue
break
logger.debug(ret.decode("ascii"))
return ET.fromstring(ret.decode("ascii").strip())
def jobInfo(self):
from jobqueues.simqueue import QueueJobStatus
if self.jobname is None:
raise ValueError("The jobname needs to be defined.")
cmd = [
self._qjobinfo,
"--name",
self.jobname,
"-u",
self.user,
"-o",
"JobID,JobName,State,ExitCode,Reason,Timelimit",
"-P",
"-X",
]
if self.partition is not None:
cmd += ["--partition", ",".join(ensurelist(self.partition))]
logger.debug(cmd)
ret = self._robust_check_output(cmd).decode("ascii")
logger.debug(ret)
# TODO: Is there a specific exit code for this?
if "Slurm accounting storage is disabled" in ret:
return None
lines = ret.splitlines()
if len(lines) < 2:
return None
info = {}
for line in lines[1:]:
jobid, _, state, exitcode, reason, timelimit = line.split("|")
if state in JOB_STATE_CODES:
state = JOB_STATE_CODES[state]
else:
raise RuntimeError(f'Unknown SLURM job state "{state}"')
info[jobid] = {
"state": state,
"exitcode": exitcode,
"reason": reason,
"timelimit": timelimit,
}
return info
def inprogress(self):
"""Returns the sum of the number of running and queued workunits of the specific group in the engine.
Returns
-------
total : int
Total running and queued workunits
"""
import time
if self.jobname is None:
raise ValueError("The jobname needs to be defined.")
cmd = [
self._qstatus,
"-n",
self.jobname,
"-u",
self.user,
]
if self.partition is not None:
cmd += ["--partition", ",".join(ensurelist(self.partition))]
logger.debug(cmd)
ret = self._robust_check_output(cmd).decode("ascii")
logger.debug(ret)
# Count the number of lines returned by squeue as number of "in progress" jobs
lines = ret.splitlines()
inprog = max(0, len(lines) - 1)
# Check also with sacct because squeue sometimes fails to report the right number
try:
res = self.jobInfo()
if res is None:
return inprog
info = [
key for key, val in res.items() if val["state"] in _inProgressStatus
]
if len(info) != inprog:
logger.warning(
f"squeue and sacct gave different number of running jobs ({inprog}/{len(info)}) with name {self.jobname}. Using the max of the two."
)
inprog = max(inprog, len(info))
except Exception as e:
logger.warning(f"Failed to get jobInfo with error: {e}")
return inprog
def stop(self):
"""Cancels all currently running and queued jobs"""
if self.jobname is None:
raise ValueError("The jobname needs to be defined.")
if self.partition is not None:
for q in ensurelist(self.partition):
cmd = [self._qcancel, "-n", self.jobname, "-u", self.user, "-p", q]
logger.debug(cmd)
ret = check_output(cmd)
logger.debug(ret.decode("ascii"))
else:
cmd = [self._qcancel, "-n", self.jobname, "-u", self.user]
logger.debug(cmd)
ret = check_output(cmd)
logger.debug(ret.decode("ascii"))
def submit(self, folders):
from jobqueues.util import ensurelist
import uuid
if self.group is None:
self.group = uuid.uuid4()
for f in ensurelist(folders):
if self.jobname is None:
name = os.path.basename(os.path.abspath(f))
else:
name = self.jobname
job = self.session.startApp(self.app)
job.readArguments(os.path.join(f, self.configname))
job.name = name
job.group = self.group
job.submit(childOf=self.parentjob._execid if self.
parentjob is not None else None)
def inprogress(self):
"""Returns the sum of the number of running and queued workunits of the specific group in the engine.
Returns
-------
total : int
Total running and queued workunits
"""
import time
import getpass
if self.queue is None:
raise ValueError("The queue needs to be defined.")
if self.jobname is None:
raise ValueError("The jobname needs to be defined.")
user = getpass.getuser()
l_total = 0
for q in ensurelist(self.queue):
cmd = [self._qstatus, "-J", self.jobname, "-u", user, "-q", q]
logger.debug(cmd)
# This command randomly fails so I need to allow it to repeat or it crashes adaptive
tries = 0
while tries < 3:
try:
ret = check_output(cmd, stderr=DEVNULL)
except CalledProcessError:
if tries == 2:
raise
tries += 1
time.sleep(3)
continue
break
logger.debug(ret.decode("ascii"))
# TODO: check lines and handle errors
l = ret.decode("ascii").split("\n")
l = len(l) - 2
if l < 0:
l = 0 # something odd happened
l_total += l
return l_total
def _createJobScript(self, fname, workdir, runsh):
from jobqueues.config import template_env
workdir = os.path.abspath(workdir)
sentinel = os.path.normpath(os.path.join(workdir, self._sentinel))
# Move completed trajectories
odir = None
if self.datadir is not None:
datadir = os.path.abspath(self.datadir)
if not os.path.isdir(datadir):
os.makedirs(datadir, exist_ok=True)
simname = os.path.basename(os.path.normpath(workdir))
# create directory for new file
odir = os.path.join(datadir, simname)
os.makedirs(odir, exist_ok=True)
memory = int(ceil(self.memory /
1000)) if self.memory is not None else None
template = template_env.get_template("SGE_job.sh.j2")
job_str = template.render(
jobname=self.jobname,
queue=",".join(ensurelist(self.queue)),
pe=self.pe,
cores=self.ncpu,
ngpu=self.ngpu,
memory=memory,
workdir=workdir,
envvars=self.envvars,
walltime=self.walltime,
sentinel=sentinel,
prerun=self.prerun,
runsh=runsh,
datadir=self.datadir,
odir=odir,
trajext=self.trajext,
)
with open(fname, "w") as f:
f.write(job_str)
os.chmod(fname, 0o700)
def stop(self):
"""Cancels all currently running and queued jobs"""
import getpass
if self.jobname is None:
raise ValueError("The jobname needs to be defined.")
user = getpass.getuser()
if self.queue is not None:
for q in ensurelist(self.queue):
cmd = [self._qcancel, "-J", self.jobname, "-u", user, "-q", q]
logger.debug(cmd)
ret = check_output(cmd, stderr=DEVNULL)
logger.debug(ret.decode("ascii"))
else:
cmd = [self._qcancel, "-J", self.jobname, "-u", user]
logger.debug(cmd)
ret = check_output(cmd, stderr=DEVNULL)
logger.debug(ret.decode("ascii"))
def retrieve(self):
import shutil
from glob import glob
from playmolecule import JobStatus
from jobqueues.util import ensurelist
retrievedir = self.retrievedir if self.retrievedir is not None else self.datadir
jobs = self._getJobs(returnDict=False,
status=(JobStatus.COMPLETED, JobStatus.ERROR))
for job in jobs:
targetdir = os.path.join(self.datadir, job.name)
retdir = job.retrieve(path=retrievedir, skip=True)
if job.getStatus() != JobStatus.ERROR:
for fglob in ensurelist(self.copy):
currglob = os.path.join(retdir, fglob)
if "*" in currglob:
for ff in glob(currglob):
_symlinkorcopy(ff, targetdir, self.symlink)
else:
_symlinkorcopy(currglob, targetdir, self.symlink)
def _createJobScript(self, fname, workdir, runsh):
from jobqueues.util import ensurelist
workdir = os.path.abspath(workdir)
with open(fname, "w") as f:
f.write("#!/bin/bash\n")
f.write("#\n")
f.write("#BSUB -J {}\n".format(self.jobname))
f.write('#BSUB -q "{}"\n'.format(" ".join(ensurelist(self.queue))))
f.write("#BSUB -n {}\n".format(self.ncpu))
if self.app is not None:
f.write("#BSUB -app {}\n".format(self.app))
if self.ngpu != 0:
if self.version == 9:
if self.gpu_options is not None:
logger.warning(
"gpu_options argument was set while it is not needed for LSF version 9"
)
f.write(
'#BSUB -R "select[ngpus>0] rusage[ngpus_excl_p={}]"\n'.
format(self.ngpu))
elif self.version == 10:
if not self.gpu_options:
self.gpu_options = {"mode": "exclusive_process"}
gpu_requirements = list()
gpu_requirements.append("num={}".format(self.ngpu))
for i in self.gpu_options:
gpu_requirements.append("{}={}".format(
i, self.gpu_options[i]))
f.write('#BSUB -gpu "{}"\n'.format(
":".join(gpu_requirements)))
else:
raise AttributeError("Version not supported")
if self.resources is not None:
for resource in ensurelist(self.resources):
f.write('#BSUB -R "{}"\n'.format(resource))
f.write("#BSUB -M {}\n".format(self.memory))
f.write("#BSUB -cwd {}\n".format(workdir))
f.write("#BSUB -outdir {}\n".format(workdir))
f.write("#BSUB -o {}\n".format(self.outputstream))
f.write("#BSUB -e {}\n".format(self.errorstream))
if self.envvars is not None:
f.write("#BSUB --env {}\n".format(self.envvars))
if self.walltime is not None:
f.write("#BSUB -W {}\n".format(self.walltime))
# Trap kill signals to create sentinel file
f.write('\ntrap "touch {}" EXIT SIGTERM\n'.format(
os.path.normpath(os.path.join(workdir, self._sentinel))))
f.write("\n")
if self.prerun is not None:
for call in ensurelist(self.prerun):
f.write("{}\n".format(call))
f.write("\ncd {}\n".format(workdir))
f.write("{}".format(runsh))
# Move completed trajectories
if self.datadir is not None:
simname = os.path.basename(os.path.normpath(workdir))
datadir = os.path.abspath(os.path.join(self.datadir, simname))
os.makedirs(datadir, exist_ok=True)
f.write(f"\nmv *.{self.trajext} {datadir}")
os.chmod(fname, 0o700)
def _createJobScript(self, fname, workdir, runsh):
workdir = os.path.abspath(workdir)
with open(fname, "w") as f:
f.write("#!/bin/bash\n")
f.write("#\n")
f.write("#SBATCH --job-name={}\n".format(self.jobname))
f.write(
"#SBATCH --partition={}\n".format(",".join(ensurelist(self.partition)))
)
if self.ngpu != 0:
f.write("#SBATCH --gres=gpu:{}".format(self.ngpu))
if self.gpumemory is not None:
f.write(",gpu_mem:{}".format(self.gpumemory))
f.write("\n")
f.write("#SBATCH --cpus-per-task={}\n".format(self.ncpu))
f.write("#SBATCH --mem={}\n".format(self.memory))
f.write("#SBATCH --priority={}\n".format(self.priority))
f.write(
"#SBATCH -D {}\n".format(workdir)
) # Don't use the long version. Depending on SLURM version it's workdir or chdir
f.write("#SBATCH --output={}\n".format(self.outputstream))
f.write("#SBATCH --error={}\n".format(self.errorstream))
if self.envvars is not None:
f.write("#SBATCH --export={}\n".format(self.envvars))
if self.walltime is not None:
f.write("#SBATCH --time={}\n".format(self.walltime))
if self.mailtype is not None and self.mailuser is not None:
f.write("#SBATCH --mail-type={}\n".format(self.mailtype))
f.write("#SBATCH --mail-user={}\n".format(self.mailuser))
if self.nodelist is not None:
f.write(
"#SBATCH --nodelist={}\n".format(
",".join(ensurelist(self.nodelist))
)
)
if self.exclude is not None:
f.write(
"#SBATCH --exclude={}\n".format(",".join(ensurelist(self.exclude)))
)
if self.account is not None:
f.write("#SBATCH --account={}\n".format(self.account))
# Trap kill signals to create sentinel file
f.write(
'\ntrap "touch {}" EXIT SIGTERM\n'.format(
os.path.normpath(os.path.join(workdir, self._sentinel))
)
)
f.write("\n")
if self.prerun is not None:
for call in ensurelist(self.prerun):
f.write("{}\n".format(call))
f.write("\ncd {}\n".format(workdir))
f.write("{}".format(runsh))
# Move completed trajectories
if self.datadir is not None:
simname = os.path.basename(os.path.normpath(workdir))
datadir = os.path.abspath(os.path.join(self.datadir, simname))
os.makedirs(datadir, exist_ok=True)
f.write(f"\nmv *.{self.trajext} {datadir}")
os.chmod(fname, 0o700)
