#!/bin/bash -l
#SBATCH -p parallel
#SBATCH -n 12
#SBATCH -N 1 # number of nodes on which the processes are distributed   
#SBATCH -t 2:30:00        # time as hh:mm:ss
#SBATCH -J tm631-numforce-job
#SBATCH -e jobfile.err%J
#SBATCH -o jobfile.out%J
#SBATCH --mem-per-cpu=2000  # requested memory per process in MB
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.$SLURM_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
srun hostname > $HOSTS_FILE
cat $HOSTS_FILE
module load turbomole/6.31
/usr/bin/time -p ridft > ridft.out
/usr/bin/time -p jobex -ri  -c 90 > jobex.out
# We _do not_ want to use the parallel binaries
unset PARA_ARCH
kdg parallel_platform
kdg TMPDIR
/usr/bin/time -p NumForce -c -ri -central -mfile $HOSTS_FILE > NumForce.out
rm -rf $TURBOTMPDIR