Pittsburgh Supercomputing Center 

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

#!/bin/csh
#PBS -l walltime=1:00:00
#PBS -l ncpus=16
#PBS -o siesta_si64.out
#PBS -j oe

# setup module command
source /usr/share/modules/init/csh

# load Siesta module
module load Siesta/3.1

set echo

# move to the scratch directory
cd $SCRATCH

# make a directory for this job and move there
mkdir siesta
cd siesta

# copy input files here
cp ~/siesta/si64.fdf .
cp ~/siesta/Si.psf .

# run the siesta job
mpirun -np $PBS_NCPUS $Siesta/Obj/siesta < si64.fdf > si64.out

# what files have been created?
ls

# copy the output back to home directory tree
cp si64.out ~/siesta
cp fdf.log ~/siesta