LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics simulation program developed primarily for materials modelling. It can investigate systems ranging from individual atoms and molecules to coarse-grained and mesoscale representations of matter.
The software is used to study metals, semiconductors, polymers, biomolecules, granular materials and other physical systems. It supports an extensive collection of interaction potentials and simulation methods, allowing researchers to investigate structural, mechanical, thermal and dynamical properties.
LAMMPS uses a script-driven workflow in which users define simulation geometry, interactions, integration methods and output requirements. Its modular architecture allows additional functionality to be introduced through specialised packages, plugins and external software.
The program was originally developed at Sandia National Laboratories and is maintained by an international development community.
This is free and open source software.
Key Features
- Performs classical molecular dynamics simulations at atomistic, coarse-grained and mesoscale resolutions.
- Supports numerous interatomic potentials for metals, semiconductors, polymers and biomolecular systems.
- Includes pairwise, many-body, bonded, reactive and machine-learning interaction models.
- Provides NVE, NVT and NPT integration methods with configurable thermostats and barostats.
- Supports energy minimisation, molecular relaxation and structural optimisation.
- Offers simulations of deformation, fracture, diffusion, heat transport and phase transitions.
- Includes specialised methods for granular particles, rigid bodies, colloids and dissipative particle dynamics.
- Supports spatial decomposition and distributed-memory parallel processing using MPI.
- Provides shared-memory parallelism using OpenMP.
- Includes accelerated simulation capabilities through CUDA, HIP, SYCL, OpenCL and KOKKOS-based approaches.
- Uses input scripts with variables, loops, conditional logic and reusable commands.
- Provides extensive tools for calculating structural, thermodynamic and dynamical properties.
- Supports trajectory output, restart files and customised simulation reporting.
- Offers C, C++, Fortran and Python interfaces for coupling with other applications.
- Allows additional simulation methods to be introduced through optional packages and dynamically loaded plugins.
- Supports coupling with external simulation software through interfaces including the MolSSI Driver Interface.
- Cross-platform support – runs on Linux, macOS, and Windows.
Website: www.lammps.org
Support:
Developer: Sandia Corporation and the LAMMPS development team
License: GNU General Public License v2.0
LAMMPS is written in C++. Learn C++ with our recommended free books and free tutorials.
Related Software
| Molecular Dynamics and Simulation Tools | |
|---|---|
| GROMACS | High-performance molecular dynamics simulations and analysis |
| LAMMPS | Classical molecular dynamics for materials and particle modelling |
| OpenMM | GPU-accelerated toolkit for custom molecular simulations |
| Orac | Parallel molecular dynamics for solvated biomolecular systems |
| MDynaMix | Molecular dynamics simulations of rigid and flexible mixtures |
| OpenMD | Molecular dynamics engine for complex materials and liquids |
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