#!/bin/sh
#SBATCH --job-name=c240_pbe0
#SBATCH --output=c240_pbe0.%J.out
#SBATCH --error=c240_pbe0.%J.err
#SBATCH -N 10
#SBATCH --time=00:30:00
#SBATCH --partition=test
#SBATCH --no-requeue
#SBATCH --mail-type=END
SDIR=`pwd`
echo "Submission directory is: $SDIR"
echo "The job ID assigned by the Batch system is: $SLURM_JOBID"
module unload PrgEnv-cray
module unload PrgEnv-intel
module unload PrgEnv-gnu
module load PrgEnv-intel
module load nwchem/6.8
(( ncores = SLURM_NNODES * 24 ))
aprun -n $ncores  nwchem  input.nw > output_$ncores.out