#!/bin/bash -x
#PBS -N h2o
#PBS -V
#PBS -m n
#PBS -r n
#PBS -j oe
#PBS -q guscus
#PBS -l nodes=1:ppn=12
#PBS -l mem=24000mb
#PBS -l walltime=30:00

######################################################################

set -o errexit                          # exit on errors
set -o pipefail                         # or failure in a pipe

cd "$PBS_O_WORKDIR"                     # original working directory

NAME="h2o"                              # the base name for all files
INP="$NAME.gjf"                         # input file
OUT="$NAME.out"                         # output file
ERR="$NAME.err"                         # log file

GAUSS_MEMDEF=1610612736                 # default memory for Gaussian
GAUSS_SCRDIR=$SHARED_SCRATCH/$USER/tmp/$PBS_JOBID  # Gaussian scratch dir
export GAUSS_SCRDIR GAUSS_MEMDEF
/bin/mkdir -p $GAUSS_SCRDIR

trap "rm -rf $GAUSS_SCRDIR" EXIT        # set trap to clean-up at EXIT

time $GAU <"$INP" >"$OUT"               # Run Gaussian
echo $?                                 # Gaussian exit status