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#!/bin/bash

#PBS -l ncpus=480
#PBS -l mem=1500gb
#PBS -l walltime=10:00:00
#PBS -l jobfs=3000GB
#PBS -l wd

# Load module, always specify version number.
module load nwchem/7.0.0

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

mpirun nwchem input > output