LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a powerful, open-source software developed by Sandia National Laboratories for classical molecular dynamics simulations. It is highly versatile, running on single processors or in parallel using distributed memory (MPI) and shared memory (OpenMP) parallelism. LAMMPS supports GPU acceleration and can be extended with new features, making it suitable for a wide range of scientific and engineering applications, including materials science, chemistry, physics, and nanotechnology. The software’s modular, GPLv2-licensed code is portable and can be integrated with other tools and libraries, including Python.

LAMMPS offers robust capabilities for simulating a variety of particle types and models, such as atoms, coarse-grained particles, polymers, metals, and granular materials. It supports complex simulations involving finite-size particles, magnetic dipoles, and rigid bodies, with features like spatial and particle decomposition for efficient parallelism. LAMMPS can be run from input scripts, allowing for flexible simulation setups, and can be coupled with other codes or invoked through a library interface, making it a cutting-edge tool in molecular dynamics research.