How to use ORCA

Software	Version	Cluster
ORCA	5.0.4	Dardel

The ORCA module can be loaded with

ml PDC/22.06
ml orca/5.0.4

Below follows an example job script for ORCA

#!/bin/bash

# time allocation
#SBATCH -A <your-project-account>

# name of this job
#SBATCH -J orca-job

# wall time for this job
#SBATCH -t 01:00:00

# number of nodes
#SBATCH --nodes=1

# partition
#SBATCH -p main

# number of MPI processes per node
#SBATCH --ntasks-per-node=128


ml PDC/22.06
ml orca/5.0.4

/pdc/software/22.06/other/orca/5.0.4/bin/orca h2.inp > out.log

You need to specify an active project account and the name of your ORCA input file. Assuming the script is named jobscriptorca.sh, it can be submitted using:

sbatch jobscriptorca.sh

Please consult the official ORCA documentation for more details

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

How to build ORCA