lammps
Large-scale Atomic/Molecular Massively Parallel Simulator
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) 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 ↗ github: lammps/lammps
Available in
| Overlay | Newest | Ebuilds | Last activity | |
|---|---|---|---|---|
| gentoo gitweb ↗ | 20240829 | 3 | 15 h | details › |
| touchfish-os GitHub ↗ | 20220217 | 1 | 3 yr | details › |
Versions & arches
| Version | Overlay | amd64 | x86 | Committed | |
|---|---|---|---|---|---|
| 20240829 | gentoo | amd64 stable | x86 testing | — | view · download · history ↗ |
| 20230802-r1 | gentoo | amd64 testing | x86 testing | — | view · download · history ↗ |
| 20230802 | gentoo | amd64 stable | x86 testing | — | view · download · history ↗ |
| 20220217 ≈ | touchfish-os | amd64 testing | x86 testing | — | view · download · history ↗ |
Use flags of 20240829
- cuda Enable NVIDIA CUDA support (computation on GPU)
- examples Install examples, usually source code
- extra Additional compute, dump, fix, molecular, pair styles
- gzip Compress files with Lempel-Ziv coding (LZ77)
- hip Enable hip gpu computing support
- lammps-memalign Enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Aliengnment is on 16 byte boundaries.
- mpi Add MPI (Message Passing Interface) layer to the apps that support it
- opencl Enable OpenCL support (computation on GPU)
- openmp Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
- python Add optional support/bindings for the Python language
- test Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
1 expansion flags (python targets, ABIs, cpu flags…)
- python_targets_python3_12