LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-26 15:12:18 +02:00
Code Issues Releases Wiki Activity

Fixed freezing issue in CSC run; better exception handling

Browse Source 
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.
This commit is contained in:
Oleg E. Peil 2016-12-31 14:42:43 +01:00
parent 61f11bcff4
commit ac46611e51
1 changed files with 19 additions and 27 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

46
python/converters/plovasp/sc_dmft.py
View File

@ -33,6 +33,13 @@ 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
@ -41,7 +48,11 @@ def sigint_handler(signal, frame):
raise SystemExit(1)
def is_vasp_lock_present():
return os.path.isfile('./vasp.lock')
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):
"""
@ -122,34 +133,15 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter):
if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC
err = 0
exc = None
try:
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()
except Exception, exc:
err = 1
err = mpi.bcast(err)
if err:
if mpi.is_master_node():
raise exc
else:
raise SystemExit(1)
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()
try:
if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC
corr_energy, dft_dc = dmft_cycle()
except:
if mpi.is_master_node():
print " master forwarding the exception..."
raise
else:
print " rank %i exiting..."%(mpi.rank)
raise SystemExit(1)
if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC
corr_energy, dft_dc = dmft_cycle()
mpi.barrier()
if mpi.is_master_node():