Commit e03d673b authored by Doak, Peter W's avatar Doak, Peter W
Browse files

nwchem works with srun

parent 45c6d6ee
......@@ -10,4 +10,5 @@ start h2o
H library 6-31g
O library 6-31g
end
set scf:pstat t
task scf
\ No newline at end of file
......@@ -13,13 +13,9 @@ module load env/cades-cnms
module load PE-gnu/3.0
module load nwchem/6.6_p3
export OMP_NUM_THREADS=1
export SLURM_CPU_BIND="verbose"
echo $SLURM_JOB_NODELIST
echo $SLURM_NTASKS
HOSTFILE="nodes.$SLURM_JOB_ID"
srun -l /bin/hostname | sort -n | awk '{print $2}' | sed -e 's/.ornl.gov//' > $HOSTFILE
mpirun -hostfile $HOSTFILE -v --report-bindings nwchem input 2>&1 >nwchem_out
# mpirun -v --report-bindings ${LAMMPS_MPI_FLAGS} $LAMMPS -in in.micelle 2>&1 >lammps_out
srun --cpu-bind=cores nwchem input 2>&1 >nwchem_out
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