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: chem

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

Module	Version	Module Load Command
gromacs	2023.2	module load gcc/11.4.0 openmpi/4.1.4 gromacs/2023.2

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 goolf/11.2.0_4.1.4 gromacs

srun gmx_mpi <arguments>