def converged(self):
"""Check if configuration is relaxed.
This is called when self.rundir[-1] is complete and not a constant volume job.
Convergence criteria is: at least 2 relaxation jobs are complete, and:
1) the last job completed with <= 3 ionic steps
or 2) the last two jobs had final E0 differ by less than
self.settings["nrg_convergence"]
"""
outfilename = self.settings["outfilename"]
if len(self.rundir) >= 2:
if qeio.ionic_steps(outfilename, self.rundir[-1]) <= 3:
return True
if self.settings["nrg_convergence"] != None:
if qeio.job_complete(outfilename,
self.rundir[-1]) and qeio.job_complete(
outfilename, self.rundir[-2]):
o1 = qeio.Outfile(
os.path.join(self.rundir[-1], outfilename))
o2 = qeio.Outfile(
os.path.join(self.rundir[-2], outfilename))
if abs(o1.E[-1] -
o2.E[-1]) < self.settings["nrg_convergence"]:
return True
return False
def complete(self):
"""Check if the Quantum Espresso relaxation is complete.
Completion criteria: .../config/qe/relax/run.final/outfilename exists and is complete
"""
outfilename = self.settings["outfilename"]
myoutfile = os.path.join(self.finaldir, outfilename)
if not os.path.isfile(myoutfile):
return False
if not qeio.Outfile(myoutfile).complete():
return False
return True
def error(self, outfilename, line=None, jobdir=None):
""" Check if QE appears frozen
Returns true if:
1) no file has been modified for 5 minutes
2) 'total cpu time+' exists in Outfile and no output file has been modified
in 5x the time for the slowest loop
"""
# Check if any files modified in last 300 s
most_recent = None
most_recent_file = None
for f in os.listdir(jobdir):
t = time.time() - os.path.getmtime(os.path.join(jobdir, f))
if most_recent == None:
most_recent = t
most_recent_file = f
elif t < most_recent:
most_recent = t
most_recent_file = f
print "Most recent file output (" + f + "):", most_recent, " seconds ago."
sys.stdout.flush()
if t < 300:
return False
myoutfile = qeio.Outfile(os.path.join(jobdir, outfilename))
if myoutfile.complete:
print "outfile.complete:", myoutfile.complete
sys.stdout.flush()
return False
elif myoutfile.slowest_loop != None and most_recent > 5.0 * myoutfile.slowest_loop:
print "slowest_loop:", myoutfile.slowest_loop
print "5.0*slowest_loop:", 5.0 * myoutfile.slowest_loop
print "most_recent:", most_recent
sys.stdout.flush()
return True
return False
def status(self):
""" Determine the status of a quantum espresso relaxation series of runs. Individual runs in the series
are in directories labeled "run.0", "run.1", etc.
Returns a tuple: (status = "incomplete" or "complete" or "not_converging",
task = continuedir or "relax" or "constant" or None)
The first value is the status of the entire relaxation.
The second value is the current task, where 'continuedir' is the path to a
quantum espresso job directory that is not yet completed, "relax" indicates another
volume relaxation job is required, and "constant" that a constant volume run is required.
"""
infilename = self.settings["infilename"]
outfilename = self.settings["outfilename"]
# check if all complete
if qeio.job_complete(outfilename, self.finaldir):
return ("complete", None)
# check status of relaxation runs
self.update_rundir()
# if not yet started
if len(self.rundir) == 0:
return ("incomplete", "setup")
# if the latest run is complete:
if qeio.job_complete(outfilename, self.rundir[-1]):
# if it is a final constant volume run
if qeio.get_infile_tag("title", infilename,
self.rundir[-1]) != None:
print qeio.get_infile_tag(
"title", infilename,
self.rundir[-1])[1:-1].split()[-1].strip().lower()
if qeio.get_infile_tag("title", infilename,
self.rundir[-1])[1:-1].split(
)[-1].strip().lower() == "final":
return ("complete", None)
# elif constant volume run (but not the final one)
if qeio.get_infile_tag(
"calculation", infilename,
self.rundir[-1]) in ['relax', 'scf', 'nscf']:
if qeio.get_infile_tag(
"nsteps", infilename, self.rundir[-1]) == len(
qeio.Outfile(
os.path.join(self.rundir[-1], outfilename)).E):
return ("incomplete", "relax"
) # static run hit NSW limit and so isn't "done"
else:
return ("incomplete", "constant")
# elif convergence criteria met
if self.converged():
return ("incomplete", "constant")
# elif not converging, return 'not_converging' error
if self.not_converging():
return ("not_converging", None)
# else continue relaxing
else:
return ("incomplete", "relax")
# elif not converging, return 'not_converging' error
elif self.not_converging():
return ("not_converging", None)
# else if the latest run is not complete, continue running it
return ("incomplete", self.rundir[-1])