Custom HPC software & tools from Wirawan. Primarily tailored toward ODU HPC sytems.
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#!/bin/bash -l
module load intel/19 intel-mpi/2019.4.243
module load quantum-espresso/6.4.1
name=`basename $0`
if [ $# -ne 3 ]; then
echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
echo
echo "Example: $name 4 data.in results.out"
exit -1
fi
#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
nohup /shared/apps/common/slurm/current/bin/salloc \
--job-name=QE-SUB \
--ntasks=$1 \
--exclusive \
srun -n $1 pw.x -i $2 > $3 &
disown