Attention

WARNING: From 9am on 19th August until 5pm on 2nd September there will be no access to the Stanage HPC cluster.

We will send an email to notify you when Stanage is back online and available for job submission.

Molpro

Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors.

Usage

Molpro 2015.1.22 can be activated using the module file:

module load Molpro/mpp-2022.3.2.linux_x86_64_sockets

The Molpro executable is molpro.

Important note: Only licensed users of Molpro are entitled to use the code; refer to Molpro’s website for license details: https://www.molpro.net/info/products.php . Access to Molpro on Stanage is restricted to members of the unix group hpc_molpro.

To be added to this group, please contact research-it@sheffield.ac.uk and provide evidence of your eligibility to use Molpro.

Batch jobs

Users are encouraged to write their own batch submission scripts. The following is an example batch submission script, my_job.sh, to run molpro and which is submitted to the queue by typing sbatch my_job.sh.

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=8000
#SBATCH --job-name=molpro_job
#SBATCH --output=molpro_output
#SBATCH --time=01:00:00
#SBATCH --mail-user=some.user@sheffield.ac.uk
#SBATCH --mail-type=ALL

module load Molpro/mpp-2022.3.2.linux_x86_64_sockets

molpro -n 4 my_input.inp

The script requests 4 cores with a runtime of 1 hour and 8 GB of real memory. The Molpro input file is my_input.inp.

Installation notes

The software was installed using a custom config called Molpro-mpp-2022.3.2.linux_x86_64_sockets.eb, which should be available in the easybuild-easyconfig repository shortly.