Gromacs with Apptainer
Overview
We have Gromacs readily available on Sol as a container, which can easily be used with apptainer. Our platform offers various methods to access it, including via the interactive command.
Interactively use Gromacs
To find the name of the container you should use, follow the steps outlined here - Apptainer usage | Step 1: Identify the Apptainer Image for Use
SIMG=gromacs_2022.3.sif classic-interactive -G 1
This command will grant you access to the Gromacs container on a physical node, with a single GPU.
If you receive the following warning, you likely did not use the -G sbatch option to request a GPU.
WARNING: Could not find any nv files on this host!
ERROR Failed to verify GPU driver: Failed to detect host CUDA driver version: nvml init failed: NVML Not Initialized, unable to determine error!
FATAL Please double check that GPU passthrough is enabled: --nv (Singularity), --gpus all (Docker)
Additional Help
If you require further assistance, contact the Research Computing Team:
- Ticket-based support via RTO Request Help Portal.
- Slack support via the #rc-support channel in the ASU Research Computing workspace.
- Weekly office hours for one-on-one assistance.
We also offer Educational Opportunities and Workshops.