LAMMPS on HPC

A series of short tutorials for LAMMPS users who want to run molecular dynamics simulations on EuroHPC systems, with reference notes for GPU software compatibility.

Before you start

Prerequisites

• Basic familiarity with Linux shell commands and molecular dynamics.

• Access to an HPC system and an allocation for submitting jobs.

• Familiarity with environment modules and Slurm job submission.

Short tutorials

Start with installation and compilation, then continue to the MACE workflow or inspect the prebuilt LAMMPS installations available through EESSI. The examples use specific software versions and cluster environments; adapt module names, paths, and allocation accounts to your system.

Short tutorials

• Episode 1: Installing LAMMPS on EuroHPC
• Episode 2: LAMMPS with MACE on Leonardo Booster
• Episode 3: LAMMPS with EESSI on EuroHPC

Reference notes

Use the CUDA reference when choosing a toolkit or Python GPU packages for an NVIDIA system. It distinguishes driver compatibility from GPU compute capability.

Reference notes

• CUDA Driver, Toolkit, and Compute Capability Mapping (2026)

Learning outcomes

After working through these tutorials, you should be able to:

• Inspect the packages available in an installed LAMMPS executable.

• Configure and compile LAMMPS for CPU or GPU execution.

• Prepare the LAMMPS and MACE software environment on Leonardo Booster.

• Inspect EESSI LAMMPS modules and access them through a container on Leonardo.

• Submit the example simulations using Slurm.

• Consult the CUDA reference when checking GPU software compatibility.

Credits and licenses

Site infrastructure is adapted from the ENCCS Sphinx lesson template at commit b460ac1af94049533a41abdb03ed4c0cf0177f1e.

Template license notices are retained in LICENSE (CC BY-SA 4.0) and LICENSE.code (MIT).