====== Gromacs ======

> A free and open-source software suite for high-performance molecular dynamics and output analysis.

   * For more information: https://manual.gromacs.org/
===== Running on Comet =====

The standard version of Gromacs can run on any CPU node of Comet.

Load the standard version of Gromacs as follows:

<code lang=bash>
$ module load GROMACS/2025.2
</code>

===== Running on Comet - Nvidia/CUDA =====

The **Nvidia/CUDA** version of Gromacs can only be run on a GPU node (either the L40S cards on **gpu-s** nodes, or the H100 cards on **gpu-l** nodes). Acceleration is provided using the CUDA library.

Load the CUDA version of Gromacs as follows:

<code lang=bash>
$ module load GROMACS/2026-cuda
</code>

===== Running on Comet - OpenCL =====

The **OpenCL** version of Gromacs uses an alternative GPU acceleration method. Acceleration is provided using the OpenCL library. It can only be run on GPU node (either the L40S cards on **gpu-s** nodes, or the H100 cards on **gpu-l** nodes); OpenCL on CPU hardware is not supported by Gromacs.

Load the OpenCL version of Gromacs as follows:

<code lang=bash>
$ module load GROMACS/2026-opencl
</code>

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