#!/bin/sh
#SBATCH -J iumtest2
#SBATCH -p development
#SBATCH -o iumtest2.o%j
##SBATCH -n 1
#SBATCH -N 1 -n 16
#SBATCH -t 0:30:0
#SBATCH --mail-user=ccg-admin@gridchem.uits.iu.edu
#SBATCH --mail-type=ALL
#SBATCH -A TG-CHE080068N
# Application NWCHEM6.3 STAMPEDE
set -x
module load globus;
module load uberftp;
module load nwchem
export X509_USER_PROXY=
###2007/05/03 export LD_LIBRARY_PATH=/opt/apps/intel13/mvapich2/1.9/lib:/opt/apps/intel13/mvapich
2/1.9/lib/shared:/opt/apps/intel/13/composer_xe_2013.2.146/tbb/lib/intel64:/opt/apps/intel/13/com
poser_xe_2013.2.146/compiler/lib/intel64:/opt/intel/mic/coi/host-linux-release/lib:/opt/intel/mic
/myo/lib:/opt/apps/intel/13/composer_xe_2013.2.146/mpirt/lib/intel64:/opt/apps/intel/13/composer_
xe_2013.2.146/ipp/../compiler/lib/intel64:/opt/apps/intel/13/composer_xe_2013.2.146/ipp/lib/intel
64:/opt/apps/intel/13/composer_xe_2013.2.146/compiler/lib/intel64:/opt/apps/intel/13/composer_xe_
2013.2.146/mkl/lib/intel64:/opt/apps/intel/13/composer_xe_2013.2.146/tbb/lib/intel64:/opt/apps/xs
ede/gsi-openssh-5.7/lib64:/opt/apps/xsede/gsi-openssh-5.7/lib64 # NOT NEEDED
jobid=`echo $SLURM_JOBID |sed 's/\..*//' `
jobdir="iumtest2.stampede.tacc.utexas.edu.$jobid.141117"
export OutDir=/work/00421/ccguser/spamidig/spamidig_proj/$jobdir
#if [ ! -d $OutDir ] ; then
# echo "Making dir: $OutDir";
# mkdir -p $OutDir || exit 1; # let us stop if we can not make this dir - it is too important
#fi
# we need to export SCRATCH_BATCH
export HOME_BATCH=/work/00421/ccguser/spamidig/spamidig_proj/$jobdir
export SCRATCH_BATCH=/scratch/00421/ccguser/$SLURM_JOBID
if [ ! -d $SCRATCH_BATCH ] ; then
mkdir -p $SCRATCH_BATCH
fi
if [ ! -d $HOME_BATCH ] ; then
echo "Linking HOME_BATCH to SCRATCH_BATH: $HOME_BATCH -> $SCRATCH_BATCH" ;
ln -s $SCRATCH_BATCH $HOME_BATCH || exit 1;
fi
# change directory to SCRATCH_BATCH
cd $SCRATCH_BATCH
pwd
# 2006/03/31 make a link of the Outdir into OutDir for convenience
#/bin/ln -s /work/00421/ccguser/spamidig/tempdirs/tempdirLdnzJQH $OutDir/
cp -p /work/00421/ccguser/spamidig/tempdirs/tempdirLdnzJQH/nwchem_sample0.nw .
Diskoutputfile_with_dir=$SCRATCH_BATCH/iumtest2.out
trap ". /work/00421/ccguser/spamidig/tempdirs/tempdirLdnzJQH/qsubin44102_cleanup ; exit 99 " XCPU
INT TERM CHLD
export NWCHEM_BASIS_LIBRARY=/opt/apps/intel13/mvapich2_1_9/nwchem/6.3/data/libraries/
/opt/apps/intel13/mvapich2_1_9/nwchem/6.3/bin/nwchem nwchem_sample0.nw >| $Diskoutputfile_with_di
r
. /work/00421/ccguser/spamidig/tempdirs/tempdirLdnzJQH/qsubin44102_cleanup