diff --git a/bin/vasp_dmft.in b/bin/vasp_dmft.in index 681a666a..cb665c8b 100755 --- a/bin/vasp_dmft.in +++ b/bin/vasp_dmft.in @@ -23,8 +23,8 @@ Usage: vasp_dmft [-n ] -i -j must provide an importable function 'dmft_cycle()' which is invoked once per DFT+DMFT iteration. If the script name is omitted the default name 'csc_dmft.py' is used. - - + + " } @@ -119,9 +119,8 @@ echo " VASP version: $VASP_VERSION" echo " Script name: $DMFT_SCRIPT" rm -f vasp.lock STOPCAR -# run in serial and use OMP_NUM_THREADS here for vasp >=6.2 -# otherwise set to -np $NPROC -stdbuf -o 0 $MPIRUN_CMD -np 1 "$VASP_DIR" & +# run in serial and use OMP_NUM_THREADS here for vasp >=6.2 in case there are problems +stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$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