#!/bin/bash -l
#
# QUANTUM ESPRESSO (PWSCF) SUBMISSION SCRIPT
#
# Author: ODU Research Computing Services
#
# Usage: g09slurm INPUT_FILE.com [OUTPUT_FILE.out] [START_TIME]


MYSELF=$0
MYNAME=$(basename "$MYSELF")

module load openmpi/3.1.4
module load quantum-espresso/6.3

name=`basename $0`

if [ $# -ne 3 ]; then 
        echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
	echo 
	echo "Example: $name 4 model.in results.out"
	exit -1
fi

#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so

nohup /shared/apps/common/slurm/19-05-0-1-l46y/bin/salloc \
        --job-name=QE-SUB \
        --ntasks=$1 \
        --exclusive \
	srun -n $1 pw.x -i $2 > $3 &

disown