#!/bin/csh
#PBS -l walltime=72:00:00
#PBS -o qchem.log
#PBS -j oe
#PBS -l nodes=1:ppn=16

set echo
set base = $PBS_O_WORKDIR
set job  = input
source /usr/local/Modules/default/init/csh

cd $base
module load qchem
source $QC/bin/marvel.csh
mkdir $LOCAL/qchem.$PBS_JOBID
setenv $QCSCRATCH $LOCAL/qchem.$PBS_JOBID

set in = input.dat
set out = output.dat

qchem -np ${PBS_VPPN} $in $out
mpiclean

#UNCOMMENT IF YOU DO NOT WISH TO RESTART
#rm -rf $scr/*