#!/bin/bash -l
#BSUB -W 0:30
#BSUB -J molpro_serial
#BSUB -e jobfile.err%J
#BSUB -o jobfile.out%J
#BSUB -M 2000000  # requested memory per process in KB
#BSUB -N
echo "Submission directory is: $LS_SUBCWD"
echo "The job ID assigned by the Batch system is: $LSB_JOBID"
echo "Number of requested processes $SLURM_NPROCS"
export TCGRSH="/usr/bin/ssh"
export PBS_NODEFILE=$LS_SUBCWD/molpro.machines
export MOLPRO_RUN=$WRKDIR/MOLPRO_RUN.$LSB_JOBID
mkdir -p $MOLPRO_RUN
export MOLPRO_INTS=$WRKDIR/MOLPRO_INTS.$LSB_JOBID
mkdir -p $MOLPRO_INTS

rm -f $PBS_NODEFILE
for host in $LSB_HOSTS ; do
    echo $host >> $PBS_NODEFILE
done
cat $PBS_NODEFILE
module switch PrgEnv-pgi PrgEnv-pathscale
module load molpro/2009.1
time $MOLPROS -d$MOLPRO_RUN -I$MOLPRO_INTS input.com