#!/bin/csh
#PBS -l walltime={{ time }}
#PBS -l ncpus={{ ncpus }}
#PBS -o {{ name }}.obj
#PBS -joe
#PBS -m bea
#PBS -M {{ email }}

set name = {{ name }}
set base = $HOME{% if internal %}/chemtools{% endif %}

# Make the module command available
source /usr/share/modules/init/csh

set echo

# Load the gaussian module
module load gaussian09

# Copy the input files to the scratch directory.
# The scratch directory offers large capacity and high performance,
# HOWEVER:  it is not permanent storage and may be removed automatically
# when the job ends.
cp $base/$name.gjf $SCRATCH

# move to the scratch directory

cd $SCRATCH

# Define OMP_NUM_THREADS
setenv OMP_NUM_THREADS 16

# Use SCRATCH_RAMDISK for intermediate files
setenv GAUSS_SCRDIR $SCRATCH_RAMDISK

# Execute Gaussian 09, writing the output files in the scratch directory.
# Use omplace to run the job
set gaussian = `which g09`
set formchk = `which formchk`
omplace -nt $OMP_NUM_THREADS $gaussian < $name.gjf >& $name.log
$formchk $name.chk $name.fchk

mkdir -p $base/done/
cp $name.* $base/done/