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#!/bin/bash

#PBS -l select=1:ncpus=2:mem=4gb
#PBS -l walltime=12:00:00
#PBS -r n
#PBS -N ###JOB NAME###
#PBS -A ###PROJECT NAME###

GaussianInputFilename=###GAUSSIAN INPUT FILE###

FileBasename=$(basename $GaussianInputFilename)
GaussianOutputFilename="${FileBasename%.*}.$PBS_JOBID.log"

user=`whoami`

#make unique scratch directory on GPFS filesystem
SCRATCHDIR=/gpfs/scratch/$USER/$PBS_JOBID
mkdir -p "$SCRATCHDIR"

#load Gaussian Environment and set scratch directory
module load Gaussian/g16.C02_pgi
export GAUSS_SCRDIR=$SCRATCHDIR

#some (useful?) output
LOGFILE=$PBS_O_WORKDIR/$PBS_JOBNAME"."$PBS_JOBID".log"
cd $PBS_O_WORKDIR

echo "$PBS_JOBID ($PBS_JOBNAME) @ `hostname` at `date` in "$PBS_O_WORKDIR" START" > $LOGFILE
echo "`date +"%d.%m.%Y-%T"`" >> $LOGFILE

echo >> $LOGFILE
echo "GLOBAL PARAMETERS">> $LOGFILE
echo "---------------------------" >> $LOGFILE
echo "Node       : "$HOSTNAME >> $LOGFILE
echo "Arch       : "$ARCH >> $LOGFILE
echo "---------------------------" >> $LOGFILE
echo "RunDir     : "$PBS_O_WORKDIR >> $LOGFILE
echo "InputFile  : "$GaussianInputFilename >> $LOGFILE
echo "OutputFile : "$GaussianOutputFilename >> $LOGFILE
echo "ScratchDir : "$GAUSS_SCRDIR >> $LOGFILE
echo "GaussianDir: "$GAUSS_EXEDIR >> $LOGFILE

#execute gaussian IN the (fast) scratch directory
cd $SCRATCHDIR
g16 < $PBS_O_WORKDIR/$GaussianInputFilename > $GaussianOutputFilename

#copy files back from scratch directory
cp -r "$SCRATCHDIR"/* $PBS_O_WORKDIR/.
cd $PBS_O_WORKDIR

#print the last known statistics of the job (memory usage, cpu time, etc...)
echo >> $LOGFILE
qstat -f $PBS_JOBID >> $LOGFILE

echo "$PBS_JOBID ($PBS_JOBNAME) @ `hostname` at `date` in "$RUNDIR" END" >> $LOGFILE
echo "`date +"%d.%m.%Y-%T"`" >> $LOGFILE