#!/bin/bash -l
#BSUB -n 8
#BSUB -W 6:30
#BSUB -J nwchem511
#BSUB -e jobfile.err%J
#BSUB -o jobfile.out%J
#BSUB -M 2000000  # requested memory per process in KB
#BSUB -N
#NSUB -u your@email
echo "Submission directory is: $LS_SUBCWD"
echo "The job ID assigned by the Batch system is: $LSB_JOBID"
echo "Number of requested processes $SLURM_NPROCS"
export LSB_STDOUT_DIRECT=y
export INST_TOP=/v/linux26_x86_64/appl/chem/nwchem/5.1.1
export NWCHEM_EXE=$INST_TOP/bin/nwchem
export NWCHEM_BASIS_LIBRARY=$INST_TOP/data/libraries/
export NWCHEM_NWPW_LIBRARY=$INST_TOP/data/
export SCRATCH_DEF_DIR=$WRKDIR/nwchem/$LSB_JOBID
export SCRATCH_DIR=$SCRATCH_DEF_DIR
mkdir -p $SCRATCH_DEF_DIR

echo "Submission directory is: `pwd`"
echo "LSB_JOBID is $LSB_JOBID"

echo "LSB_HOSTS is:"
echo $LSB_HOSTS
module load pathscale
mpirun -srun $NWCHEM_EXE hess_biph.nw > hess_biph.out