#!/bin/bash -l
#SBATCH -p parallel
#SBATCH -N 4                 # Number of nodes
#SBATCH --ntasks-per-node=24 # Tasks per node
#SBATCH -t 3:00:00           # time as hh:mm:ss
#SBATCH -J nwchem-test
#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 $SLURM_NPROCS"
export NWCHEM_RUN=/wrk/$USER/$SLURM_JOB_ID
mkdir -p $NWCHEM_RUN
module load nwchem/6.8
export SCRATCH_DIR=$NWCHEM_RUN
export ARMCI_DEFAULT_SHMMAX=4096
srun $NWCHEM_EXE test.nw > test.out