#!/bin/bash --login
#PBS -N jTest
#PBS -q q0008
#PBS -l select=4
# NO WALL TIME #### PBS -l walltime=24:00:00
echo "directory"
echo $PBS_O_WORKDIR

export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
export PREFIX=../bin/
echo "prefix:"
echo $PREFIX
echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
# Make sure temporary files go to the /work filesystem
export TMPDIR=$PBS_O_WORKDIR
#export ESPRESSO_TMPDIR=$PBS_O_WORKDIR

export OMP_NUM_THREADS=5
#########################################################
aprun -n 16 -d 5 -N 8 -S 4 -j 1 ./siesta < gan.fdf > gan.out
#aprun -n 4