#!/bin/sh
#
#PBS -N ads_1a
#PBS -q long
#PBS -m e
#PBS -l walltime=72:00:00
#PBS -l nodes=1:ppn=16
#
## change to gent gaussian group

newgrp - ggaussian

module load ictce/5.5.0
module load Gaussian/g09_D.01-ictce-5.5.0-amd64-gpfs

ORIGDIR=/user/scratch/gent/gvo000/gvo00003/vsc41771/ester-cluster/adsorption/
WORKDIR=$VSC_SCRATCH_NODE/$PBS_JOBID

echo Hostname: $(hostname)
echo ORIGDIR: $ORIGDIR
echo WORKDIR: $WORKDIR

mkdir -p $WORKDIR
cd $WORKDIR
cp $ORIGDIR/ads_1a.com $WORKDIR

( sleep 71h ; mkdir $ORIGDIR/temp; cp $WORKDIR/ads_1a.* $ORIGDIR/temp/; cp $WORKDIR/*.rwf $ORIGDIR/temp/ )&

time g09 < ads_1a.com > ads_1a.log
formchk ads_1a.chk ads_1a.fchk && rm ads_1a.chk
cp ads_1a.* $ORIGDIR
rm -rf $WORKDIR