LAMMPS Patch Release Overview

What is LAMMPS used for?

LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or macroscopic systems using a variety of interatomic potentials (force fields) and boundary conditions. It can model 2d or 3d systems with only a few particles up to millions or billions.

LAMMPS can run on single processor laptops or desktops, but is designed for parallel computers using message-passing techniques and a spatial-decomposition of the simulation domain. This includes shared-memory boxes and distributed-memory clusters and supercomputers. 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.


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Changes since the patch release 21 July 2020:

  • New bond style “special” providing an alternate mechanism to what the “special_bonds” command does. With this one can also handle 1-5, 1-6 and beyond exclusions or scaling factors. (David Nicholson, MIT) PR #1865
  • New fix style “momentum/chunk” to allow per-chunk removal of center of mass and/or angular momentum (Jiang Xiao, Hong Kong Polytechnic U) PR #2295
  • Update of {fmtlib} to version 7.0.2, also change its internal ABI to avoid clashes with other uses of that library (Richard Berger, Temple U), PR #2276
  • Update tools/phonon with current release from its github repo (Ling-Ti Kong, Shanghai Jiao Tong U) PR #2258
  • Updates and bugfixes to tiled communication style to make it work with triclinic cells including load balancing support and support for multi-cutoff communication and grid communication as needed by the PPPM and MSM kspace styles (Adrian Diaz, U Florida and Steve Plimpton, SNL) PR #1296, PR #1426, PR #2259, PR #2280
  • Performance optimizations for the KOKKOS version of SNAP (Evan Weinberg, NVIDIA) PR #2286
  • Update of KOKKOS package to support the HIP Kokkos backend for AMD GPUs (Stan Moore, SNL) PR #2275
  • Additional unit test input decks for pair and kspace styles and fixes for bugs detected by the tests (Abhishek Shandilya, RPI and Axel Kohlmeyer, Temple U) PR #2265, PR #2267, PR #2270, PR #2271, PR #2273, PR #2282, PR #2283, PR #2297
  • New unit test tools for lattice and region commands as well as fixes and a first collection of test inputs for the latter (Axel Kohlmeyer, Temple U) PR #2284, PR #2287
  • Refactor value parsing in various parts of LAMMPS and update binary dump styles and binary2atom to be consistent with current text mode atom and custom dump styles. Unittests for dump related commands (Richard Berger, Temple U) PR #2136
  • Refactor file parsing in fix ttm and fix ttm/mod (Axel Kohlmeyer, Temple U) PR #2264
  • Updates to documentation theme files, Windows subsystem for Linux Howto, and refactoring to reduce redundant text as well as splitting overfull pages (Richard Berger, Temple U) PR #2246, PR #2247, PR #2248, PR #2250
  • Various small updates and corrections (multiple authors) PR #2107, PR #2252, PR #2253 , PR #2254, PR #2255, PR #2256, PR #2260, PR #2263, PR #2266, PR #2278, PR #2279, PR #2281, PR #2285, PR #2289, PR #2291, PR #2292, PR #2293, PR #2298

Backward compatibility notice:

  • Binary restarts using pair styles ufm, buck/mdf, lennard/mdf, coul/shield, coul/diel, and morse/soft are not compatible with older versions of LAMMPS due to bugfixes in the restart handling of those pair styles.
  • Fixes temp/berendsen, temp/csvr, temp/csld, temp/rescale, fix spring/chunk and fix spring/rg now store their state in binary restart files

This release has 2 assets:

  • Source code (zip)
  • Source code (tar.gz)

Visit the release page to download them.

About LAMMPS

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source molecular dynamics simulator written in C++ from Sandia National Laboratories, and is designed for parallel machines. LAMMPS models an ensemble of particles in a liquid, solid or gaseous state. It can model atomic polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easily extensible.


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