#!/bin/bash -l
#PBS -l mppwidth=64
#PBS -N nwchem_p_64
#PBS -r n
#PBS -l walltime=04:00:00
export INST_TOP=/fs/local/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=$INST_TOP/data/
export SCRATCH_DEF_DIR=$PBS_O_WORKDIR/nwchem/$PBS_JOBID
mkdir -p $SCRATCH_DEF_DIR
export SCRATCH_DIR=$SCRATCH_DEF_DIR
cd $PBS_O_WORKDIR
export SHMEM_SWAP_BACKOFF=150
export CRAY_PORTALS_USE_BLOCKING_POLL=1
export MALLOC_MMAP_MAX_=0
export MALLOC_TRIM_THRESHOLD_=536870912
time aprun -n 64 $NWCHEM_EXE nwchem511_64.nw > nwchem511_64.out 
rm -rf $SCRATCH_DIR