Gaussian water optimization script for blacklight 

#!/bin/csh 
#PBS -l walltime=0:10:00 
#PBS -l ncpus=16    
#PBS -o water_opt.out 
#PBS -joe   
# 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. 
 Here, the input file is in a subdirectory of the home directory  
# The subdirectory is named 'gaussian' 
cp $HOME/gaussian/water_opt $SCRATCH  

# move to the scratch directory  
cd $SCRATCH   

# Define OMP_NUM_THREADS 
setenv OMP_NUM_THREADS 16  

# Use $SCRATCH_RAMDISK for intermediate files
setenv GAUS_SCRDIR $SCRATCH_RAMDISK

# Execute Gaussian 09, writing the output files in the scratch directory. 
# Use omplace to run the job 
omplace -nt $OMP_NUM_THREADS g09 < water_opt >& water_opt.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  'water.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 water.chk $HOME/gaussian/water.chk 
cp water_opt.log $HOME/gaussian
Last Updated on Thursday, 10 November 2011 16:29  

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