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LAMMPS

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

homepage: https://www.lammps.org

Available installations

LAMMPS version Supported CPU targets Supported GPU targets EESSI version Module
29Aug2024 generic: aarch64, x86_64
Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace
AMD: zen2, zen3, zen4
Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake
(none) 2023.06 LAMMPS/29Aug2024-foss-2023b-kokkos
2Aug2023_update2 generic: aarch64, x86_64
Arm: neoverse_n1, neoverse_v1, nvidia/grace
AMD: zen2, zen3, zen4
Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake
NVIDIA: cc70, cc80, cc90
2023.06 LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1
2Aug2023_update2 generic: aarch64, x86_64
Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace
AMD: zen2, zen3, zen4
Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake
(none) 2023.06 LAMMPS/2Aug2023_update2-foss-2023a-kokkos