Gromacs

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

• For more information: https://manual.gromacs.org/

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

Load the standard version of Gromacs as follows:

$ module load GROMACS/2025.2

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:

$ module load GROMACS/2026-cuda

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:

$ module load GROMACS/2026-opencl

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