#!/bin/bash -l
#BSUB -n 32
#BSUB -W 6:30
#BSUB -J tm61-NumForce-job
#BSUB -e jobfile.err%J
#BSUB -o jobfile.out%J
#BSUB -M 1000000  # 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 $TURBOTMPDIR
export PARA_ARCH=MPI
export MPI_REMSH=/usr/bin/ssh
export HOSTS_FILE=$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
jobex -ri  -c 90 > jobex.out
# We _do not_ want to use the parallel binaries
unset PARA_ARCH
kdg parallel_platform
NumForce -c -ri -central -mfile $HOSTS_FILE > NumForce.out