ORCA

Description

From the ORCA home page: ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Version

5.0.3

Authorized Users

CIRCE account holders
RRA account holders
SC account holders

Platforms

CIRCE cluster
RRA cluster
SC cluster

Modules

ORCA requires the following module file to run:

apps/orca/5.0.3

See Modules for more information.

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

ORCA General Input Library
- https://sites.google.com/site/orcainputlibrary/generalinput

Running ORCA on CIRCE

The ORCA user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

Note on CIRCE: Make sure to run your jobs from your $WORK directory!
Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

Submitting a Job

The ORCA user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

Note on CIRCE: Make sure to run your jobs from your $WORK directory!
Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

You must create a submit script (for testing, call it “orca-test.sh”) like the following to run ORCA:

#!/bin/bash
#
#SBATCH --comment=orca-test
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=2 
#SBATCH --job-name=orca-test
#SBATCH --output=output.%j.orca-test
#SBATCH --time=00:10:00

#### SLURM task using 1 Node with 2 Processors per Node ORCA test to run for 10 minutes.

module purge
module load apps/orca/5.0.3

mpirun -np $SLURM_NTASKS orca myinput.inp >& myoutput.out

Next, you can change to your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./orca-test.sh

You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

ORCA Tutorials:
- https://www.orcasoftware.de/tutorials_orca/

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with ORCA to the IT Help Desk: rc-help@usf.edu