Molecular dynamics with GPU containers


Teaching: 5 min
Exercises: 10 min
  • Get started with GPU enabled containers for HPC applications


To run exercises from this episode on your own, you’ll need a machine with a GPU card and GPU drivers installed.
There are examples for both using and not using the Slurm scheduler.

Run a molecular dynamics simulation on a GPU with containers

For our example we are going to use Gromacs, a quite popular molecular dynamics package, among the ones that have been optimised to run on GPUs using containers. Also, example scripts will assume the use of Nvidia GPUs.

First, let us cd into demos/gromacs and download the container image

$ cd $TUTO/demos/gromacs
$ singularity pull docker://

The current directory has got sample input files picked from the collection of Gromacs benchmark examples. In particular, we’re going to use the subset water-cut1.0_GMX50_bare/1536/. First let’s gunzip one of the required input files:

$ gunzip conf.gro.gz

Now, from a Singularity perspective, all we need to do to run a GPU application from a container is to add a runtime flag: --nv in the case of Nvidia GPUS, or --rocm in the case of AMD GPUs (the latter is supported from Singularity version 3.5 on). This will make Singularity look for the GPU drivers in the host, and mount them inside the container.

On the host system side, when running GPU applications through Singularity the only requirement consists of the GPU driver for the relevant GPU card (in the case of Nvidia, the corresponding file is typically called<VERSION> and is located in some library subdirectory of /usr).

Do not execute the next two commands, let us just have a look at them.

GPU resources are usually made available in HPC systems through schedulers, to which Singularity natively and transparently interfaces. So, for instance let us have a look in the current directory at the Slurm batch script called, which is suitable for running at Pawsey on Zeus or Topaz:

#!/bin/bash -l

#SBATCH --job-name=gpu
#SBATCH --partition=gpuq
#SBATCH --gres=gpu:1
#SBATCH --ntasks=1
#SBATCH --time=01:00:00

module load singularity

# run Gromacs preliminary step with container
srun singularity exec --nv gromacs_2018.2.sif \
    gmx grompp -f pme.mdp

# Run Gromacs MD with container
srun singularity exec --nv gromacs_2018.2.sif \
    gmx mdrun -ntmpi 1 -nb gpu -pin on -v -noconfout -nsteps 5000 -s topol.tpr -ntomp 1

Basically, we have just combined the Slurm command srun with singularity exec <..> (similar to what we did in the episode on MPI). We can submit the script with:

$ sbatch

Nvidia GPU Cloud, a useful resource

The GPU manufacturer Nvidia has a dedicated web registry for container images, shipping GPU optimised applications:

To browse this registry, you’ll need a free account. Go to, complete the procedure to Create an account, then Sign in (currently both >options are available on the top right corner of the page).

You can browse the available containerised packages through the various category boxes. E.g. click on the High Performance Computing box, then click on the >Gromacs one.

The GPU manufacturer AMD has also recently created a web registry for container images:

Key Points

  • You can run containerised GPU applications using the flag --nv (Nvidia) or --rocm (AMD)

  • By using these flags, Singularity will look for GPU drivers in the host for you, and bind mount them in the container