Parallel computing

Massively parallel

Mathematics

Python (programming language)

Molecular dynamics

Computer science

Quantum mechanics

Fortran

Computational science

Flexibility (engineering)

Statistics

Programming language

Source code

Physics

Atomic model

Computer Physics Communications

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesoscale to continuum. Reasons for its popularity are that it provides a wide variety of particle interaction models for different materials, that it runs on any platform from a single CPU core to the largest supercomputers with accelerators, and that it gives users control over simulation details, either via the input script or by adding code for new interatomic potentials, constraints, diagnostics, or other features needed for their models. As a result, hundreds of people have contributed new capabilities to LAMMPS and it has grown from fifty thousand lines of code in 2004 to a million lines today. In this paper several of the fundamental algorithms used in LAMMPS are described along with the design strategies which have made it flexible for both users and developers. We also highlight some capa...

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales