#!/bin/csh        
#PBS -l walltime=20:00:00     
#PBS -l nodes=1:ppn=4   
#PBS -j oe              
#PBS -m ae              
#PBS -M jjwilke@ccc.uga.edu   
 
set echo                

source /usr/local/Modules/default/init/csh
module load nwchem-4.7              
 
set base = $PBS_O_WORKDIR                 
set job  = input                          
set scr  = $LOCAL/${job}.$PBS_JOBID     

if ( -d $scr ) then     
   rm -rf $scr                      
endif                                     

mkdir $scr 
cd $scr                                   
cp $base/$job.nw ./                             

mpirun -np ${PBS_VPPN}  nwchem $job.nw > $base/$job.out  
mpiclean

cd $SCRATCH
rm -f $scr