#!/bin/csh
#PBS -l walltime=6:00:00
#PBS -l ncpus=16
#PBS -o 24b_TON_24b_24b_DFT.obj
#PBS -joe
#PBS -m bea
#PBS -M EMAIL


# 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 $HOME/24b_TON_24b_24b_DFT.gjf $SCRATCH

# move to the scratch directory

cd $SCRATCH


# Define OMP_NUM_THREADS this is the same as the nprocs or ncpus
setenv OMP_NUM_THREADS 16

# Execute Gaussian 09, writing the output files in the scratch directory.
# Use omplace to run the job
omplace -nt $OMP_NUM_THREADS g09 < 24b_TON_24b_24b_DFT.gjf >&
24b_TON_24b_24b_DFT.log

# ********   IMPORTANT ****************
# Remember to move the  checkpoint file to the file archiver
# (so that it can be reused) when the job completes.
#  Here it is called  'TON_B25i_mPW3PBE_6_31d_DFT.chk'
#
# You will also want to copy the log file to a permanent directory
# Here we copy it back to a subdirectory of the home directory
# *************************************

cp 24b_TON_24b_24b_DFT.chk $HOME/24b_TON_24b_24b_DFT.chk
cp 24b_TON_24b_24b_DFT.log $HOME/24b_TON_24b_24b_DFT.log