Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing, communications and informatics.

#!/bin/csh
#PBS -l ncpus=16
#PBS -N exam01.log
#PBS -l walltime=5:00
#PBS -j oe
#PBS -q debug

source /usr/share/modules/init/csh
module load gamess

set echo

# Move to working directory
cd $PBS_O_WORKDIR

# Define scratch directory for job
set GAMESS_SCR = $SCRATCH/gamess

# Delete scratch directory if if already exists
# Then recreate it
if (-d $GAMESS_SCR) then
rm -rf $GAMESS_SCR
endif
mkdir $GAMESS_SCR

# Copy the input file to the scratch directory and then move there
cp exam01.inp $GAMESS_SCR
cd $GAMESS_SCR

# Run GAMESS
rungms exam01 00 $PBS_NCPUS > $PBS_O_WORKDIR/exam01.out

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