Gaussian water optimization script for salk 

#!/bin/csh
#PBS -l walltime=0:10:00
#PBS -l nodes=1:ppn=4   
#PBS -o water_opt.out
#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 Friday, 11 November 2011 12:10  

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