Attention
GPU users: GPU nodes run EL9, while this documentation still reflects the EL7 software stack.
Run module avail on an EL9 login node, or within an interactive session on the relevant GPU type, to see the software available.
The documentation will be updated once all nodes have migrated to EL9.
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.