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dft_tools/python/converters/plovasp/sc_dmft.py
Oleg E. Peil ac46611e51 Fixed freezing issue in CSC run; better exception handling
In some MPI implementations the self-consistent run of `sc_dmft.py`
resulted in random freezings. This issue was fixed by polling the
VASP lock file only on the master node.

Also, better exception handling is implemented, allowing all nodes
to exit properly in case of error.
2016-12-31 14:42:43 +01:00

218 lines
6.4 KiB
Python

################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Ferrero, O. Parcollet
#
# DFT tools: Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
#
# PLOVasp: Copyright (C) 2015 by O. E. Peil
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################
import errno
import os
import re
import time
import signal
import sys
import pytriqs.utility.mpi as mpi
import converter
xch = sys.excepthook
def excepthook(typ, value, traceback):
xch(typ, value, traceback)
if mpi.MPI.COMM_WORLD.size > 1:
mpi.MPI.COMM_WORLD.Abort(1)
sys.excepthook = excepthook
debug = True
#
# Helper functions
#
def sigint_handler(signal, frame):
raise SystemExit(1)
def is_vasp_lock_present():
res_bool = False
if mpi.is_master_node():
res_bool = os.path.isfile('./vasp.lock')
res_bool = mpi.bcast(res_bool)
return res_bool
def is_vasp_running(vasp_pid):
"""
Tests if VASP initial process is still alive.
"""
pid_exists = False
if mpi.is_master_node():
try:
os.kill(vasp_pid, 0)
except OSError, e:
pid_exists = e.errno == errno.EPERM
else:
pid_exists = True
pid_exists = mpi.bcast(pid_exists)
return pid_exists
def get_dft_energy():
"""
Reads energy from the last line of OSZICAR.
"""
with open('OSZICAR', 'r') as f:
nextline = f.readline()
while nextline.strip():
line = nextline
nextline = f.readline()
# print "OSZICAR: ", line[:-1]
try:
dft_energy = float(line.split()[2])
except ValueError:
print "Cannot read energy from OSZICAR, setting it to zero"
dft_energy = 0.0
return dft_energy
class bcolors:
MAGENTA = '\033[95m'
BLUE = '\033[94m'
GREEN = '\033[92m'
YELLOW = '\033[93m'
RED = '\033[91m'
ENDC = '\033[0m'
#
# Main self-consistent cycle
#
def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter):
"""
"""
mpi.report(" Waiting for VASP lock to appear...")
while not is_vasp_lock_present():
time.sleep(1)
vasp_running = True
iter = 0
while vasp_running:
if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC
mpi.report(" Waiting for VASP lock to disappear...")
mpi.barrier()
while is_vasp_lock_present():
time.sleep(1)
# if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC
if not is_vasp_running(vasp_pid):
mpi.report(" VASP stopped")
vasp_running = False
break
# Tell VASP to stop if the maximum number of iterations is reached
iter += 1
if iter == n_iter:
if mpi.is_master_node():
print "\n Maximum number of iterations reached."
print " Aborting VASP iterations...\n"
f_stop = open('STOPCAR', 'wt')
f_stop.write("LABORT = .TRUE.\n")
f_stop.close()
if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC
err = 0
exc = None
if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC
if mpi.is_master_node():
converter.generate_and_output_as_text(cfg_file, vasp_dir='./')
# Read energy from OSZICAR
dft_energy = get_dft_energy()
mpi.barrier()
if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC
corr_energy, dft_dc = dmft_cycle()
mpi.barrier()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
print
print "="*80
print " Total energy: ", total_energy
print " DFT energy: ", dft_energy
print " Corr. energy: ", corr_energy
print " DFT DC: ", dft_dc
print "="*80
print
if mpi.is_master_node() and vasp_running:
open('./vasp.lock', 'a').close()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
with open('TOTENERGY', 'w') as f:
f.write(" Total energy: %s\n"%(total_energy))
f.write(" DFT energy: %s\n"%(dft_energy))
f.write(" Corr. energy: %s\n"%(corr_energy))
f.write(" DFT DC: %s\n"%(dft_dc))
f.write(" Energy correction: %s\n"%(corr_energy - dft_dc))
mpi.report("***Done")
def main():
import importlib
try:
vasp_pid = int(sys.argv[1])
except (ValueError, KeyError):
if mpi.is_master_node():
print "ERROR: VASP process pid must be provided as the first argument"
raise
try:
n_iter = int(sys.argv[2])
except (ValueError, KeyError):
if mpi.is_master_node():
print "ERROR: Number of iterations must be provided as the second argument"
raise
try:
dmft_script = re.sub("\.py$", "", sys.argv[3])
except:
if mpi.is_master_node():
print "ERROR: User-defined DMFT script must be provided as the third argument"
raise
# Optional parameter: config-file name
try:
cfg_file = sys.argv[4]
except KeyError:
cfg_file = 'plo.cfg'
# if len(sys.argv) > 1:
# vasp_path = sys.argv[1]
# else:
# try:
# vasp_path = os.environ['VASP_DIR']
# except KeyError:
# if mpi.is_master_node():
# print "Path to VASP must be specified either as an argument of in VASP_DIR"
# raise
signal.signal(signal.SIGINT, sigint_handler)
dmft_mod = importlib.import_module(dmft_script)
run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter)
if __name__ == '__main__':
main()