#!/bin/bash -l
#BSUB -n 1
#BSUB -W 2:30
#BSUB -J tm61-serial-job
#BSUB -e jobfile.err%J
#BSUB -o jobfile.out%J
#BSUB -M 2000000  # requested memory per process in KB
#BSUB -N
SDIR=`pwd`
echo "Submission directory is: $SDIR"
echo "The job ID assigned by the Batch system is: $LSB_JOBID"
export TURBOTMPDIR=$WRKDIR/TURBOTMPDIR.$LSB_JOBID
mkdir $TURBOTMPDIR
module load turbomole/6.1
mpshift > mpshift.out