Pittsburgh Supercomputing Center 

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Example job script for ABINIT on Blacklight

#!/bin/csh
#PBS -l ncpus=16
#PBS -l walltime=30:00
#PBS -o abinit.out
#PBS -j oe
#PBS -q debug
set echo
source /usr/share/modules/init/csh
module load ifort
# define abinit executable dir
set ABINIT_DIR = /usr/local/packages/Abinit/abinit-6.12.1/bin
# Create scratch abinit directory if none exists
set ABINIT_SCRATCH = $SCRATCH/ABINIT_$PBS_JOBID
if ( ! -d $ABINIT_SCRATCH ) then
      mkdir $ABINIT_SCRATCH
endif
# Move to scratch directory and copy over input files.
cd $ABINIT_SCRATCH
cp ~/abinit/t1x.files .
cp ~/abinit/t11.in  .
cp ~/abinit/01h.pspgth .

mpirun -np $PBS_NCPUS  $ABINIT_DIR/abinit < t1x.files > $HOME/abinit/log.8
cp -rf t11.out $HOME/abinit
cd $HOME/abinit
# delete the working directory from SCRATCH
rm -rf $ABINIT_SCRATCH

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