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/2021.2
ModuleVersion Module Load Command
gromacs2021.2 module load gcc/9.2.0 cuda/11.0.228 openmpi/3.1.6 gromacs/2021.2
gromacs5.1.2 module load intel/18.0 intelmpi/18.0 gromacs/5.1.2
gromacs5.1.2 module load intel/20.0 intelmpi/20.0 gromacs/5.1.2

Usage on GPU

The non-Intel version 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 goolfc gromacs

srun gmx_mpi <arguments>

Please do not run the Intel version on the gpu partition.