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[fix] remove constrains on mpi size with vasp again

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This commit is contained in:
Alexander Hampel 2024-04-30 10:54:43 -04:00
parent 4942821f45
commit 32ee58ae1d
1 changed files with 4 additions and 5 deletions
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9
bin/vasp_dmft.in
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@ -23,8 +23,8 @@ Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of
<dmft_script.py> must provide an importable function 'dmft_cycle()' <dmft_script.py> must provide an importable function 'dmft_cycle()'
which is invoked once per DFT+DMFT iteration. If the script name is which is invoked once per DFT+DMFT iteration. If the script name is
omitted the default name 'csc_dmft.py' is used. omitted the default name 'csc_dmft.py' is used.
" "
} }
@ -119,9 +119,8 @@ echo " VASP version: $VASP_VERSION"
echo " Script name: $DMFT_SCRIPT" echo " Script name: $DMFT_SCRIPT"
rm -f vasp.lock STOPCAR rm -f vasp.lock STOPCAR
# run in serial and use OMP_NUM_THREADS here for vasp >=6.2 # run in serial and use OMP_NUM_THREADS here for vasp >=6.2 in case there are problems
# otherwise set to -np $NPROC stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
stdbuf -o 0 $MPIRUN_CMD -np 1 "$VASP_DIR" &
$MPIRUN_CMD -np $NPROC @TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1 $MPIRUN_CMD -np $NPROC @TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1