mirror of
https://github.com/triqs/dft_tools
synced 2024-11-19 12:32:29 +01:00
ac46611e51
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.
218 lines
6.4 KiB
Python
218 lines
6.4 KiB
Python
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Ferrero, O. Parcollet
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#
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# DFT tools: Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# PLOVasp: Copyright (C) 2015 by O. E. Peil
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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import errno
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import os
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import re
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import time
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import signal
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import sys
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import pytriqs.utility.mpi as mpi
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import converter
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xch = sys.excepthook
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def excepthook(typ, value, traceback):
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xch(typ, value, traceback)
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if mpi.MPI.COMM_WORLD.size > 1:
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mpi.MPI.COMM_WORLD.Abort(1)
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sys.excepthook = excepthook
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debug = True
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#
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# Helper functions
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#
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def sigint_handler(signal, frame):
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raise SystemExit(1)
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def is_vasp_lock_present():
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res_bool = False
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if mpi.is_master_node():
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res_bool = os.path.isfile('./vasp.lock')
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res_bool = mpi.bcast(res_bool)
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return res_bool
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def is_vasp_running(vasp_pid):
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"""
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Tests if VASP initial process is still alive.
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"""
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pid_exists = False
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if mpi.is_master_node():
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try:
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os.kill(vasp_pid, 0)
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except OSError, e:
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pid_exists = e.errno == errno.EPERM
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else:
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pid_exists = True
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pid_exists = mpi.bcast(pid_exists)
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return pid_exists
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def get_dft_energy():
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"""
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Reads energy from the last line of OSZICAR.
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"""
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with open('OSZICAR', 'r') as f:
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nextline = f.readline()
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while nextline.strip():
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line = nextline
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nextline = f.readline()
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# print "OSZICAR: ", line[:-1]
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try:
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dft_energy = float(line.split()[2])
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except ValueError:
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print "Cannot read energy from OSZICAR, setting it to zero"
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dft_energy = 0.0
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return dft_energy
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class bcolors:
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MAGENTA = '\033[95m'
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BLUE = '\033[94m'
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GREEN = '\033[92m'
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YELLOW = '\033[93m'
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RED = '\033[91m'
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ENDC = '\033[0m'
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#
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# Main self-consistent cycle
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#
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def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter):
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"""
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"""
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mpi.report(" Waiting for VASP lock to appear...")
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while not is_vasp_lock_present():
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time.sleep(1)
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vasp_running = True
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iter = 0
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while vasp_running:
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if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC
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mpi.report(" Waiting for VASP lock to disappear...")
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mpi.barrier()
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while is_vasp_lock_present():
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time.sleep(1)
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# if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC
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if not is_vasp_running(vasp_pid):
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mpi.report(" VASP stopped")
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vasp_running = False
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break
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# Tell VASP to stop if the maximum number of iterations is reached
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iter += 1
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if iter == n_iter:
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if mpi.is_master_node():
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print "\n Maximum number of iterations reached."
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print " Aborting VASP iterations...\n"
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f_stop = open('STOPCAR', 'wt')
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f_stop.write("LABORT = .TRUE.\n")
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f_stop.close()
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if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC
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err = 0
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exc = None
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if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC
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if mpi.is_master_node():
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converter.generate_and_output_as_text(cfg_file, vasp_dir='./')
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# Read energy from OSZICAR
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dft_energy = get_dft_energy()
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mpi.barrier()
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if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC
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corr_energy, dft_dc = dmft_cycle()
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mpi.barrier()
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if mpi.is_master_node():
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total_energy = dft_energy + corr_energy - dft_dc
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print
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print "="*80
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print " Total energy: ", total_energy
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print " DFT energy: ", dft_energy
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print " Corr. energy: ", corr_energy
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print " DFT DC: ", dft_dc
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print "="*80
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print
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if mpi.is_master_node() and vasp_running:
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open('./vasp.lock', 'a').close()
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if mpi.is_master_node():
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total_energy = dft_energy + corr_energy - dft_dc
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with open('TOTENERGY', 'w') as f:
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f.write(" Total energy: %s\n"%(total_energy))
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f.write(" DFT energy: %s\n"%(dft_energy))
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f.write(" Corr. energy: %s\n"%(corr_energy))
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f.write(" DFT DC: %s\n"%(dft_dc))
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f.write(" Energy correction: %s\n"%(corr_energy - dft_dc))
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mpi.report("***Done")
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def main():
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import importlib
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try:
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vasp_pid = int(sys.argv[1])
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except (ValueError, KeyError):
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if mpi.is_master_node():
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print "ERROR: VASP process pid must be provided as the first argument"
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raise
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try:
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n_iter = int(sys.argv[2])
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except (ValueError, KeyError):
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if mpi.is_master_node():
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print "ERROR: Number of iterations must be provided as the second argument"
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raise
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try:
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dmft_script = re.sub("\.py$", "", sys.argv[3])
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except:
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if mpi.is_master_node():
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print "ERROR: User-defined DMFT script must be provided as the third argument"
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raise
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# Optional parameter: config-file name
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try:
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cfg_file = sys.argv[4]
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except KeyError:
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cfg_file = 'plo.cfg'
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# if len(sys.argv) > 1:
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# vasp_path = sys.argv[1]
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# else:
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# try:
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# vasp_path = os.environ['VASP_DIR']
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# except KeyError:
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# if mpi.is_master_node():
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# print "Path to VASP must be specified either as an argument of in VASP_DIR"
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# raise
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signal.signal(signal.SIGINT, sigint_handler)
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dmft_mod = importlib.import_module(dmft_script)
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run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter)
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if __name__ == '__main__':
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main()
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