#!/bin/bash -l
#SBATCH -p parallel
#SBATCH -N 1              # Number of nodes
#SBATCH -n 12             # total nuber of cores  
#SBATCH -t 1:30:00        # time as hh:mm:ss
#SBATCH -J molpro-parallel
#SBATCH -e jobfile.err%J
#SBATCH -o jobfile.out%J
#SBATCH --mem-per-cpu=2000  # requested memory per process in MB
SDIR=`pwd`
echo "Submission directory is: $SDIR"
echo "The job ID assigned by the Batch system is: $SLURM_JOBID"
echo "Number of requested processes $SLURM_NPROCS"
export MOLPRO_RUN=$WRKDIR/MOLPRO_RUN.$SLURM_JOBID
mkdir -p $MOLPRO_RUN
export MOLPRO_INTS=$WRKDIR/MOLPRO_INTS.$SLURM_JOBID
mkdir -p $MOLPRO_INTS
module load molpro/2010.1_pl25
export HOSTS_FILE=$SDIR/molpro.machines
rm -f $HOSTS_FILE
srun hostname > $HOSTS_FILE
# uncomment one of the following lines depending on which binary
# you want to use MOLPROP=-mpp MOLPROX=-mppx  
#/usr/bin/time -p $MOLPROP -d$MOLPRO_RUN -I$MOLPRO_INTS -W$PWD pyrrole_ccsdt_vtz.test
#/usr/bin/time -p $MOLPROX -d$MOLPRO_RUN -I$MOLPRO_INTS -W$PWD pyrrole_ccsdt_vtz.test
rm -rf $MOLPRO_RUN
rm -rf $MOLPRO_INTS