#!/bin/bash -l
#BSUB -n 8
#BSUB -W 2:30
#BSUB -J tm61-parallel-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"
echo "Number of requested processes $SLURM_NPROCS"
export TURBOTMPDIR=$WRKDIR/TURBOTMPDIR.$LSB_JOBID
mkdir -p $TURBOTMPDIR
# uncomment one of the three following lines
# in order to activate the desired type of parallellisation
export PARA_ARCH=MPI
# export PARA_ARCH=GA
# export OMP_NUM_THREADS=$SLURM_NPROCS
export MPI_REMSH=/usr/bin/ssh
export HOSTS_FILE=$SDIR/turbomole.machines
export PARNODES=$SLURM_NPROCS
rm -f $HOSTS_FILE
for host in $LSB_HOSTS ; do
    echo $host >> $HOSTS_FILE
done
cat $HOSTS_FILE
module load turbomole/6.1
ridft > ridft.out