#!/bin/bash
#$ -S /bin/bash

# Shell script for running the MPI version of NWChem

# Where to put standard out and error
#$ -o {full path of output file}
#$ -e {full path of error file}

# Email status to user when job starts and ends
#$ -M {email address}
#$ -m be

#$ -V

#$ -pe dist.pe {number of processors}

# Use mprun to launch mpi program

cd {working directory}
mprun -x sge nwchem {input file name}