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

After connecting to Stanage (see Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

Molpro 2022.3.2 can be loaded using the following command:

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.