ORCA
Access to Orca
Access to Orca requires the user to register at the Orca forum, https://orcaforum.kofo.mpg.de/. There you will agree to the EULA and receive a confirmation email. Please raise a ticket via https://www.imperial.ac.uk/admin-services/ict/self-service/research-support/rcs/get-support/contact-us/ giving a screen shot of this email and ask to be added to the Orca access list.
Versions available
There are a few versions of Orca installed on HPC, use the module system to list and then load the desired version
$ module av orca
---------------------------------------------------------------------------- /apps/modules/4.7.1/modulefiles ----------------------------------------------------------------------------
orca/2.6.35 orca/2.6.71beta orca/2.7.0b orca/2.8.0 orca/2.9.1(default) orca/3.0.0 orca/3.0.2 orca/4.0.0 orca/4.2.1 orca/5.0.1 orca/5.0.3 orca/r1038
Simple job
To submit a job to the HPC system, you need to create a job submission script that specifies the necessary input files, the ORCA version, and any required input parameters. Here's a simple example you can use to get started:
#!/bin/bash
#PBS -N orca_job
#PBS -l select=1:ncpus=1:mem=8gb
#PBS -l walltime=01:00:00
#This requests 1 cpu on a single node.
# Load the ORCA module
module load orca
# Change to the job's working directory
cd $PBS_O_WORKDIR
# Run ORCA
orca my_input_file.inp > orca_output.log
- Replace my_input_file.inp with the name of your ORCA input file.
- In the module load command, replace orca with the name of the ORCA module as it appears in the module av, for example
module load orca/5.0.3
- Modify the #PBS directives as needed to specify the resources required by your job, such as the number of nodes, cores, and walltime. Have a look at the Queueing System pages for more information.
Save this as orca_job.pbs and then submit the job by running the following command:
qsub orca_job.pbs
This will submit the job to PBSPro. The job will run the ORCA executable with the specified input file, and any output will be written to the orca_output.log file in the job's working directory. For more information on using Orca have a look at the official documentation: https://www.orcasoftware.de/tutorials_orca/