def is_converged(self):
# Check for electronic convergence in completed calculations. Returns True or False.
# Verify that the last relaxation reached electronic convergence
relaxation = vasp.Relax(self.calcdir, self.run_settings())
for i in range(len(relaxation.rundir)):
try:
vrun = vasp.io.Vasprun(
os.path.join(self.calcdir, relaxation.rundir[-i - 1],
"vasprun.xml"))
if len(vrun.all_e_0[-1]) >= vrun.nelm:
print(
'The last relaxation run (' +
os.path.basename(relaxation.rundir[-i - 1]) +
') failed to achieve electronic convergence; properties.calc.json will not be written.\n'
)
self.report_status('failed', 'electronic_convergence')
return False
break
except:
pass
# Verify that the final static run reached electronic convergence
vrun = vasp.io.Vasprun(
os.path.join(self.calcdir, "run.final", "vasprun.xml"))
if len(vrun.all_e_0[0]) >= vrun.nelm:
print(
'The final run failed to achieve electronic convergence; properties.calc.json will not be written.\n'
)
self.report_status('failed', 'electronic_convergence')
return False
return True
def run(self):
""" Setup input files, run a vasp relaxation, and report results """
# construct the Relax object
relaxation = vasp.Relax(self.calcdir, self.run_settings())
# check the current status
(status, task) = relaxation.status()
if status == "complete":
print "Status:", status
sys.stdout.flush()
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# write results to output.VASP
self.report()
return
elif status == "not_converging":
print "Status:", status
print "Returning"
sys.stdout.flush()
return
elif status == "incomplete":
if task == "setup":
self.setup()
(status, task) = relaxation.run()
else:
raise vaspwrapper.VaspWrapperError("unexpected relaxation status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
# once the run is done, update database records accordingly
if status == "not_converging":
# mark error
if self.auto:
try:
pbs.error_job("Not converging")
except (pbs.PBSError, pbs.JobDBError) as e:
print str(e)
sys.stdout.flush()
print "Not Converging!"
sys.stdout.flush()
# print a local settings file, so that the run_limit can be extended if the
# convergence problems are fixed
try:
os.makedirs(os.path.join(self.configdir, "settings", self.casm_settings["curr_calctype"]))
except:
pass
settingsfile = os.path.join(self.configdir, "settings", self.casm_settings["curr_calctype"], "relax.json")
vaspwrapper.write_settings(self.settings, settingsfile)
print "Writing:", settingsfile
print "Edit the 'run_limit' property if you wish to continue."
sys.stdout.flush()
return
elif status == "complete":
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# write results to output.VASP
self.report()
else:
raise vaspwrapper.VaspWrapperError("vasp relaxation complete with unexpected status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
def submit(self):
"""Submit a PBS job for this VASP relaxation"""
# first, check if the job has already been submitted and is not completed
db = pbs.JobDB()
print "rundir", self.calcdir
id = db.select_regex_id("rundir", self.calcdir)
print "id:", id
sys.stdout.flush()
if id != []:
for j in id:
job = db.select_job(j)
# taskstatus = ["Incomplete","Complete","Continued","Check","Error:.*","Aborted"]
# jobstatus = ["C","Q","R","E","W","H","M"]
if job["jobstatus"] != "C":
print "JobID:", job["jobid"], " Jobstatus:", job["jobstatus"], " Not submitting."
sys.stdout.flush()
return
#elif job["taskstatus"] in ["Complete", "Check"] or re.match( "Error:.*", job["taskstatus"]):
# print "JobID:", job["jobid"], " Taskstatus:", job["taskstatus"], " Not submitting."
# sys.stdout.flush()
# return
# second, only submit a job if relaxation status is "incomplete"
# construct the Relax object
relaxation = vasp.Relax(self.calcdir, self.run_settings())
# check the current status
(status, task) = relaxation.status()
if status == "complete":
print "Status:", status, " Not submitting."
sys.stdout.flush()
# ensure job marked as complete in db
if self.auto:
for j in id:
job = db.select_job(j)
if job["taskstatus"] == "Incomplete":
try:
pbs.complete_job(jobid=j)
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# ensure results report written
if not os.path.isfile(os.path.join(self.calcdir, "properties.calc.json")):
self.report()
return
elif status == "not_converging":
print "Status:", status, " Not submitting."
sys.stdout.flush()
return
elif status != "incomplete":
raise vaspwrapper.VaspWrapperError("unexpected relaxation status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
return
print "Preparing to submit a VASP relaxation PBS job"
sys.stdout.flush()
# cd to configdir, submit jobs from configdir, then cd back to currdir
currdir = os.getcwd()
os.chdir(self.calcdir)
# determine the number of atoms in the configuration
print " Counting atoms in the POSCAR"
sys.stdout.flush()
pos = vasp.io.Poscar(os.path.join(self.configdir,"POS"))
N = len(pos.basis)
print " Constructing a PBS job"
sys.stdout.flush()
# construct a pbs.Job
job = pbs.Job(name=casm.jobname(self.configdir),\
account=self.settings["account"],\
nodes=int(math.ceil(float(N)/float(self.settings["atom_per_proc"])/float(self.settings["ppn"]))),\
ppn=int(self.settings["ppn"]),\
walltime=self.settings["walltime"],\
pmem=self.settings["pmem"],\
qos=self.settings["qos"],\
queue=self.settings["queue"],\
message=self.settings["message"],\
email=self.settings["email"],\
priority=self.settings["priority"],\
command="python -c \"import casm.vaspwrapper; casm.vaspwrapper.Relax('" + self.configdir + "').run()\"",\
auto=self.auto)
print " Submitting"
sys.stdout.flush()
# submit the job
job.submit()
# return to current directory
os.chdir(currdir)
print "CASM VASPWrapper relaxation PBS job submission complete\n"
sys.stdout.flush()