The QM-Software Orca is installed on hilbert and available via the module load command.


Versions: 
module load ORCA/5.0.1
module load ORCA/5.0.3
module load ORCA/5.0.4
module load ORCA/6.0.0


Example script for parallel orca computation
#!/bin/bash
#PBS -l select=1:ncpus=10:mpiprocs=10:mem=12000mb -l walltime=10:00:00 -q $PROJECT
#PBS -S /bin/bash
#PBS -N orca_10mpi
#PBS -A MDEX

echo "JOBID is"
echo $PBS_JOBID
echo "Running on host:"
hostname
echo "Directory:"
echo $PWD

module load ORCA/6.0.0
cd $PBS_O_WORKDIR

export PROG=`which orca`
export INPUT=orca.inp
export FILEDIR=$PBS_O_WORKDIR
export WORKDIR=/gpfs/scratch/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp  $FILEDIR/* $WORKDIR
cd $WORKDIR
$PROG $WORKDIR/$INPUT 1>>orca.out 2>&1 --oversubscribe

cp $WORKDIR/* $FILEDIR

rm -r $WORKDIR

This will start a 10 cpu parallel MPI job on one compute note, see our parallel computation guide for further configurations and select statement options.