GROMACS in Conda Environment

Prerequisites

Ensure you have Miniconda installed and configured. Please refer to the Miniconda Environment Set Up - Storrs HPC - UConn Knowledge Base for more information.

Start an Interactive Session on a GPU

srun -n 1 -N 1 -p general-gpu --gres=gpu:1 --pty bash

Create a New Conda Environment

conda create -n gromacs_env
conda activate gromacs_env

Install GROMACS

conda search -c conda-forge gromacs

Output:

The latest version we are interested in that supports CUDA (as of 7/18/2024) is 2024.2 nompi_cuda_h5cb645a_4 This is subject to changes/updates!

Check Version

Output:

How to Use GROMACS in Future Sessions

After installing GROMACS in this manner, all you need to do in new sessions is to activate the environment you did the installation in. If you followed along, it would be:

To see your conda packages:

Keeping GROMACS Up to Date

To keep GROMACS up to date, use:

You can also visit Files :: Anaconda.org to see exact files and dates released.

Happy Modeling!

~

Storrs HPC

hpc@storrs.uconn.edu