[package list]

LAMMPS

License information

LAMMPS is licensed under the terms of the GNU Public License Version 2. More information can be found on the "LAMMPS open-source license" page in the LAMMPS documentation. A copy of the license can also be found in the LICENSE file in the LAMMPS GitHub.

The LAMMPS developers also appreciate being cited when you use LAMMPS. See the "Citing LAMMPS in your papers" page on the LAMMPS web site for the appropriate citations, depending on which components of LAMMPS you use.

User-installable modules (and EasyConfigs)

Install with the EasyBuild-user module:

eb <easyconfig> -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider LAMMPS/<version>.

EasyConfig:

• ccpe container only EasyConfig LAMMPS-22Jul2025_update2-cpeGNU-25.03-CPU.eb, will build LAMMPS/22Jul2025_update2-cpeGNU-25.03-CPU

• EasyConfig LAMMPS-2Aug2023_update3-cpeAMD-24.03-rocm.eb, will build LAMMPS/2Aug2023_update3-cpeAMD-24.03-rocm

• EasyConfig LAMMPS-2Aug2023_update3-cpeGNU-24.03-CPU.eb, will build LAMMPS/2Aug2023_update3-cpeGNU-24.03-CPU

Technical documentation

• LAMMPS web site

• LAMMPS GitHub

• JSC had public notes on LAMMPS optimization (link was fzj-jsc.github.io/tuning_lammps/) but these are no longer available.

  Basically the advice from JSC is to use Kokkos as it covers multicore and GPU, but it does need to be enabled also by users running LAMMPS.

EasyBuild support

• LAMMPS support in the EasyBuilders repository. This is based on a custom EasyBlock with support for most but not yet all optional packages. Likely due to this and the continyous rapid changes in the package the support for recent versions is lagging.

• LAMMPS support in the CSCS repository. CSCS uses the plain CMakeMake generic easyblock but does not support most of the additional packages. There are recipes for newer versions though, but often for Piz Daint. They should port over easily though.

• LAMMPS support in Spack

29Oct20-*-minimal for cpeGNU 21.08

• This is an EasyConfig file directly derived from the CSCS one.

• Added support for jpeg and png based on the Spack recipe.

• It does not yet work with cpeCray because FFmpeg does not compile.

23Jun22_update2-*-minimal for cpeGNU 22.08

• Fairly trivial update of the one for the 29Oct20 version.

2Aug2023_update3 for cpeGNU 24.03

• Based on previous easyconfigs but adapted to make it closer to the EasyBuilders one. We enable packages which requires no extra dependency or with dependency already present in the central software stack.

• It turns out this version is only compatible with PLUMED 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x and not with the 2.9.x version which we tried to use for other software in 24.03.

22Jul2025_update2 for cpeGNU 25.03

• Fairly trivial update of the 2Aug2023_update3 for CPU.

• Tried adding ADIOS also, but compilation failed for some reason not yet understood.

• It is not clear what PLUMED version to use. The manual says 2.4.x, 2.5.x or 2.6.x, which are ancient versions and hence a regression. For now we went with a 2.9 version, but this may not work when running. We are not LAMMPS specialists however.

• During the configure step, some extra files are being downloaded for which we have no solution yet in the EasyConfig.

Archived EasyConfigs

The EasyConfigs below are additional easyconfigs that are not directly available on the system for installation. Users are advised to use the newer ones and these archived ones are unsupported. They are still provided as a source of information should you need this, e.g., to understand the configuration that was used for earlier work on the system.

• Archived EasyConfigs from LUMI-EasyBuild-contrib - previously user-installable software

  • EasyConfig LAMMPS-23Jun22_update2-cpeGNU-22.08-minimal.eb, with module LAMMPS/23Jun22_update2-cpeGNU-22.08-minimal

  • EasyConfig LAMMPS-29Oct20-cpeGNU-21.08-minimal.eb, with module LAMMPS/29Oct20-cpeGNU-21.08-minimal