ORCA

Versions Installed

Kay: 5.0.0 / 5.0.2 / 5.0.3

LXP:

Description

ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Frank Neese.

License

ORCA, Academic (Computer Center).

Benchmarks

N/A

Job Submission Example

Like other jobs on ICHEC systems, ORCA jobs must be submitted using a Slurm submission script. The following is an example Slurm submission script for allocating 1 node of Kay (40 cores) for 24h , then running ORCA on an example input file.  Jobs that use ORCA would typically be submitted to the ProdQ.

The ORCA module is loaded as follows (this is a key part of the sbatch script):

module load orca/5.0.3

Create the submission script (and name it orca_calc.sh) for the SLURM Workload Manager and modify it with your parameters

#!/bin/bash

#SBATCH -p ProdQ
#SBATCH -N 1
#SBATCH -t 24:00:00
#SBATCH --job-name=test
#SBATCH -A yourproject
#SBATCH -o test.stdout
#SBATCH -e test.stderr

module load orca/5.0.3

# Location of the local scratch.

scratchlocation=/scratch/local 

# Usage:
#sbatch -J jobname orca_calc.sh -where jobname is the name of your ORCA inputfile (jobname.inp) without the .inp extension


# Set jobname here manually or use as first argument when doing sbatch -J argument job-orca.sh -N argument where "argument" becomes $SLURM_JOBNAME
export job=$SLURM_JOB_NAME
export job=$(basename $job .inp)

echo "SLURM_NODELIST is $SLURM_NODELIST"

#Create scratch

if [ ! -d $scratchlocation/$USER ]
then
  mkdir -p $scratchlocation/$USER
fi
tdir=$(mktemp -d $scratchlocation/$USER/orcajob__$SLURM_JOBID-XXXX)
chmod +xr $tdir

if [ ! -d "$tdir" ]; then
echo "Scratch dir  does not exist on this node"
echo "Maybe because scratchlocation $scratchlocation does not exist on node??"
echo "Or because permissions did not allow creation of folder?"
echo "Exiting..."
exit
fi

# Copy only the necessary stuff in submit directory to scratch directory.
#Explicit files here instead of general

#Copying submitted inputfile

cp $SLURM_SUBMIT_DIR/$job.inp $tdir/
cp $SLURM_SUBMIT_DIR/*.xyz $tdir/

#Copying possible basis file

cp $SLURM_SUBMIT_DIR/*.basis $tdir/

#Copying xyzfile if referenced in inputfile

xyzfilename=`grep -i xyzfile $SLURM_SUBMIT_DIR/$job.inp | tr ' ' '\n' | tail -2 | grep .xyz`
cp $SLURM_SUBMIT_DIR/$xyzfilename $tdir/

#Copying GBWfile with same name as inputfile and GBW/LOC/MP2NAT if part of %moinp statement

cp $SLURM_SUBMIT_DIR/$job.gbw $tdir/
cp $SLURM_SUBMIT_DIR/*im*.gbw $tdir/

grep -i "%moinp" $SLURM_SUBMIT_DIR/$job.inp
grep -i "%moinp" $SLURM_SUBMIT_DIR/$job.inp | awk '{print $2}'
grep -i "%moinp" $SLURM_SUBMIT_DIR/$job.inp | awk '{print $2}' | tr -d '"'
gbwfilefrommoinp=`grep -i "%moinp" $SLURM_SUBMIT_DIR/$job.inp | awk '{print $2}' | tr -d '"'`
cp $SLURM_SUBMIT_DIR/$gbwfilefrommoinp $tdir/

# Hess file if found in such command

prevhessfile=`grep -i 'InHessName' $SLURM_SUBMIT_DIR/$job.inp | awk '{print $2}' | tr -d '"'`
cp $SLURM_SUBMIT_DIR/$job.*hess $tdir/
cp $SLURM_SUBMIT_DIR/$prevhessfile $tdir/
cp $SLURM_SUBMIT_DIR/*.hess $tdir/

#cp $SLURM_SUBMIT_DIR/*.inp $tdir/
#cp $SLURM_SUBMIT_DIR/*.gbw $tdir/
#cp $SLURM_SUBMIT_DIR/*.xyz $tdir/
#cp $SLURM_SUBMIT_DIR/*.loc $tdir/
#cp $SLURM_SUBMIT_DIR/*.qro $tdir/
#cp $SLURM_SUBMIT_DIR/*.hess $tdir/


echo ${SLURM_NODELIST} > $tdir/$job.nodes

# cd to scratch
cd $tdir
ls

which mpirun
#Start ORCA job. ORCA is started using full pathname (necessary for parallel). Output file is written directly to submit directory

$orcadir/orca $job.inp  >> $SLURM_SUBMIT_DIR/$job.out

# ORCA has finished. Now copy important stuff back (xyz files, GBW files etc.). Add files here as required

cp $tdir/*.gbw $SLURM_SUBMIT_DIR
cp $tdir/*.engrad $SLURM_SUBMIT_DIR
cp $tdir/*.xyz $SLURM_SUBMIT_DIR
cp $tdir/*.trj $SLURM_SUBMIT_DIR
cp $tdir/*.loc $SLURM_SUBMIT_DIR
cp $tdir/*.qro $SLURM_SUBMIT_DIR
cp $tdir/*.uno $SLURM_SUBMIT_DIR
cp $tdir/*.unso $SLURM_SUBMIT_DIR
cp $tdir/*.uco $SLURM_SUBMIT_DIR
cp $tdir/*.hess $SLURM_SUBMIT_DIR
cp $tdir/*.cis $SLURM_SUBMIT_DIR
cp $tdir/*.dat $SLURM_SUBMIT_DIR
cp $tdir/*.mp2nat $SLURM_SUBMIT_DIR
cp $tdir/*.nat $SLURM_SUBMIT_DIR
cp $tdir/*.scfp_fod $SLURM_SUBMIT_DIR
cp $tdir/*.scfp $SLURM_SUBMIT_DIR
cp $tdir/*.scfr $SLURM_SUBMIT_DIR
cp $tdir/*.nbo $SLURM_SUBMIT_DIR
cp $tdir/FILE.47 $SLURM_SUBMIT_DIR
cp $tdir/*_property.txt $SLURM_SUBMIT_DIR
cp $tdir/*.allxyz $SLURM_SUBMIT_DIR
cp $tdir/*.log $SLURM_SUBMIT_DIR
cp $tdir/*.interp $SLURM_SUBMIT_DIR
cp $tdir/*spin* $SLURM_SUBMIT_DIR
cp $tdir/*lastscf* $SLURM_SUBMIT_DIR
cp $tdir/*.spectrum $SLURM_SUBMIT_DIR

rm -rf $tdir

Submit the job with the following command

sbatch -J jobname orca_calc.sh 

Additional Notes

Further information can be obtained from the ORCA Forum.