LAMMPS – classical molecular dynamics simulator

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.

Support: GitHub Code Repository
Developer: Sandia Corporation
License: GNU General Public License v2.0

Output image generated by LAMMPS
Click image for full size

LAMMPS is written in C++. Learn C++ with our recommended free books and free tutorials.

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