Large-scale Atomic/Molecular Massively ParallelSimulator (LAMMPS) is a classical molecular dynamics code with a focus on materials modeling.
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. Many of its models have versions that provide accelerated performance on CPUs, GPUs, and Intel Xeon Phis. The code is designed to be easy to modify or extend with new functionality.
This is free and open source software.
General features include:
- Runs on a single processor or in parallel.
- Distributed memory message-passing parallelism (MPI).
- Shared memory multi-threading parallelism (OpenMP).
- Spatial decomposition of simulation domain for MPI parallelism.
- Particle decomposition inside spatial decomposition for OpenMP and GPU parallelism.
- Highly portable C++-11.
- Modular code with most functionality in optional packages.
- Only depends on MPI library for basic parallel functionality, MPI stub for serial compilation.
- Other libraries are optional and only required for specific packages.
- GPU (CUDA, OpenCL, HIP, SYCL), Intel Xeon Phi, and OpenMP support for many code features.
- Easy to extend with new features and functionality.
- Runs from an input script.
- Syntax for defining and using variables and formulas.
- Syntax for looping over runs and breaking out of loops.
- Run one or multiple simulations simultaneously (in parallel) from one script.
- Build as library, invoke LAMMPS through library interface (from C, C++, Fortran) or provided Python wrapper or SWIG based wrappers.
- Couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both, MDI coupling interface.
- Call out to Python for computing forces, time integration, or other tasks.
- Plugin interface for loading external features at runtime.
- Large integrated collection of tests.
Website: www.lammps.org
Support: GitHub Code Repository
Developer: Sandia Corporation
License: GNU General Public License v2.0
LAMMPS is written in C++. Learn C++ with our recommended free books and free tutorials.
| Popular series | |
|---|---|
 | The largest compilation of the best free and open source software in the universe. Each article is supplied with a legendary ratings chart helping you to make informed decisions. |
 | Hundreds of in-depth reviews offering our unbiased and expert opinion on software. We offer helpful and impartial information. |
 | The Big List of Active Linux Distros is a large compilation of actively developed Linux distributions. |
 | Replace proprietary software with open source alternatives: Google, Microsoft, Apple, Adobe, IBM, Autodesk, Oracle, Atlassian, Corel, Cisco, Intuit, and SAS. |
 | Awesome Free Linux Games Tools showcases a series of tools that making gaming on Linux a more pleasurable experience. This is a new series. |
 | Machine Learning explores practical applications of machine learning and deep learning from a Linux perspective. We've written reviews of more than 40 self-hosted apps. All are free and open source. |
 | New to Linux? Read our Linux for Starters series. We start right at the basics and teach you everything you need to know to get started with Linux. |
 | Alternatives to popular CLI tools showcases essential tools that are modern replacements for core Linux utilities. |
 | Essential Linux system tools focuses on small, indispensable utilities, useful for system administrators as well as regular users. |
 | Linux utilities to maximise your productivity. Small, indispensable tools, useful for anyone running a Linux machine. |
 | Surveys popular streaming services from a Linux perspective: Amazon Music Unlimited, Myuzi, Spotify, Deezer, Tidal. |
 | Saving Money with Linux looks at how you can reduce your energy bills running Linux. |
 | Home computers became commonplace in the 1980s. Emulate home computers including the Commodore 64, Amiga, Atari ST, ZX81, Amstrad CPC, and ZX Spectrum. |
 | Now and Then examines how promising open source software fared over the years. It can be a bumpy ride. |
 | Linux at Home looks at a range of home activities where Linux can play its part, making the most of our time at home, keeping active and engaged. |
 | Linux Candy reveals the lighter side of Linux. Have some fun and escape from the daily drudgery. |
 | Getting Started with Docker helps you master Docker, a set of platform as a service products that delivers software in packages called containers. |
 | Best Free Android Apps. We showcase free Android apps that are definitely worth downloading. There's a strict eligibility criteria for inclusion in this series. |
 | These best free books accelerate your learning of every programming language. Learn a new language today! |
 | These free tutorials offer the perfect tonic to our free programming books series. |
 | Linux Around The World showcases usergroups that are relevant to Linux enthusiasts. Great ways to meet up with fellow enthusiasts. |
 | Stars and Stripes is an occasional series looking at the impact of Linux in the USA. |