#!/bin/bash #PBS -l nodes={{ nodes }}:ppn=16 #PBS -l walltime={{ time }} #PBS -o {{ name }}.out #PBS -e {{ name }}.err #PBS -m bea #PBS -M {{ email }} #PBS -A {{ allocation }} #PBS -V name={{ name }} base=$HOME{% if internal %}/chemtools{% endif %} temp=/scratch/$USER/$PBS_JOBID #cp $base/$name.gjf $temp export GAUSS_SCRDIR=$temp . /etc/profile.d/modules.sh module load gaussian gaussian=`which g09` formchk=`which formchk` /usr/bin/time $gaussian < $name.gjf > $name.log $formchk $name.chk $name.fchk mkdir -p $base/done/ mv $name.* $base/done/