Effortlessly Running Gromacs with Pre-installed Singularity
Harnessing the power of Gromacs on a server with pre-installed Singularity offers seamless convenience without requiring root access. Note that while using Singularity is straightforward, the initial installation process does demand administrative privileges – a topic we won’t cover in this guide.
Essential Commands at Your Fingertips:
• Build your container: `singularity build [Name] docker://[Image]`
• Launch an interactive session: `singularity shell –nv [Path]`
• Locate GMXRC: `find / -name GMXRC`
• Configure Gromacs path: `export GROMACS=/usr/local/gromacs/bin.SSE2/gmx_mpi`
• Verify installation: `$GROMACS –version`
Handy Resources to Explore:
• Singularity documentation: docs.sylabs.io/guides/3.5/user-guide/
• Official Gromacs Docker images: hub.docker.com/r/gromacs/gromacs
• Mini-proteins repository: github.com/hunter-heidenreich/mini-proteins/
Nicole Hall 
Eli Cruz 
Audrey Ramos
This guide really simplifies the process of setting up Gromacs-GPU on an HPC system using Singularity. I especially appreciate the clear breakdown of commands—having those handy will definitely save time during setup. It’s great how it emphasizes both the ease of use and the need for admin privileges upfront. I’ll be trying this out soon!
This guide is super helpful, especially the part about using Singularity without root access. I had no idea Gromacs could be set up so easily on an HPC server—definitely going to try this out for my next project! Just a quick question though: how well does this method handle large-scale simulations?
This guide really breaks down the process of setting up Gromacs-GPU with Singularity on an HPC system. I especially appreciate the clarity of the commands provided—should make troubleshooting easier if something goes wrong. It’s great that it doesn’t require root access, but I wonder how the performance compares to a native GPU setup. Definitely bookmarking this for future reference!
This guide really simplifies the process of setting up Gromacs-GPU on an HPC system with Singularity. I especially appreciate the clear breakdown of commands and steps; it’ll save so much time for anyone trying to speed up their simulations. However, I’m curious how well this would work if you needed to customize the container further beyond what’s shown here.
This guide really breaks down the process of setting up Gromacs-GPU with Singularity on an HPC system. I especially appreciate the clear examples of commands to build and manage containers—should make troubleshooting easier for beginners.