Description

GROMACS is a versatile package to perform molecular dynamics,
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.


Software Category: data

For detailed information, visit the GROMACS
website.

Available Versions

To find the available versions and learn how to load them, run:

module spider gromacs

The output of the command shows the available GROMACS
module versions.

For detailed information about a particular GROMACS
module, including how to load the module, run the module spider command with the module’s full version label. For example:

module spider gromacs/2023.2
ModuleVersion Module Load Command
gromacs2023.2 module load apptainer/1.3.4 gromacs/2023.2
gromacs2025.1 module load nvhpc/25.3 openmpi/5.0.7 gromacs/2025.1

Usage on GPU

This module is built with CUDA support. A Slurm script template is provided below.

#!/bin/bash
#SBATCH -A mygroup            # your allocation account
#SBATCH -p gpu                # partition
#SBATCH --gres=gpu:1          # number of GPUs
#SBATCH -N 1                  # number of nodes
#SBATCH --ntasks-per-node=10  # number of tasks
#SBATCH -t 10:00:00           # time

module purge
module load nvompi gromacs

srun gmx_mpi <arguments>

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