Gaussian water optimization script for salk

#!/bin/csh
#PBS -l walltime=0:10:00
#PBS -l nodes=1:ppn=4   
#PBS -joe
set echo
# Make the module command available 
source /usr/share/modules/init/csh
# Load the gaussian03 module
module load gaussian03
# Define and set up the scratch directory.  The scratch directory
# should offer large capacity and high performance, and it may be
# removed automatically when the job terminates.
set scr  = $SCRATCH/gaussian/water
# If the scratch directory already exists, delete it and make a new one 
rm -rf       $scr
mkdir -m 700 $scr
# Copy the input file to the scratch directory.
cp $HOME/gaussian/water_opt.g03 $scr
# Move to the scratch directory
cd $scr
# Define OMP_NUM_THREADS
setenv OMP_NUM_THREADS 4
# Define GAUSS_SCRDIR
setenv GAUSS_SCRDIR $SCRATCH
 
# Execute Gaussian 03 using omplace 
#  Write the output to the scratch directory.
omplace -nt $OMP_NUM_THREADS g03 < water_opt.g03 >& $scr/water_opt.log
# Copy the checkpoint file (so that it can be reused) and the log file
# to the specified permanent base directory.
mv $scr/water.chk $HOME/gaussian
mv $scr/water_opt.log $HOME/gaussian
 
Last Updated on Thursday, 08 August 2013 15:57  

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