LAMMPS website

Latest Features and Bug Fixes in LAMMPS

This page is a continuous listing of new features and bug fixes for the LAMMPS molecular dynamics package. It also lists periodic "stable" versions which have undergone more testing.

See the unfixed bug page for info on as-yet unresolved bugs.

In some cases, new features change the syntax or operation of an existing input script command, which can cause LAMMPS output to change, or even "break" an earlier working script. These cases are highlighted below with a "BACKWARD COMPATIBILITY" note.

To stay up-to-date with the current LAMMPS, you have two choices:

This page contains a year's worth of new features and bug fixes.

Past years of features/fixes are here: 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004

Periodic summaries of major new features added to LAMMPS are on the history page.


What version of LAMMPS do you have?

A LAMMPS "version" is the date when it was released, such as 1 Oct 2010. LAMMPS is updated continuously. Every time we fix a bug or add a feature, we release it immediately, as listed below. Each dated copy of LAMMPS contains all the features and bug-fixes up to and including that version date. The version date is printed to the screen and logfile every time you run LAMMPS. It is on the first page of the HTML version of the manual. It is also in the file src/version.h and in the LAMMPS directory name created when you unpack a tarball.


Stable versions

These are recently released "stable" versions of LAMMPS, which have successfully passed a suite of build and run tests. This is more testing than is done for the incremental development patches listed below.

If you don't want to track the bleeding edge of LAMMPS development, you can always download a tarball of the most recent stable version on the download page. A summary of what is in each stable release is provided on the LAMMPS GitHub site.

Earlier stable versions are also available as tarballs on the LAMMPS web site, at this link, using the appropriate date from the list above.

You can use Git to check out a specific stable version in one of two ways, using the tag listed above:

(1) If you do not have an existing checkout:

git clone -b stable_4Nov2016 https://github.com/lammps/lammps.git mylammps 

(2) If you already have an existing checkout:

git fetch origin
git checkout -b release-4Nov16 stable_4Nov2016 

which will create a branch with the name "release-4Nov16", with all the files for that specific stable release.

Likewise, you can use SVN to check out a specific stable version, using the tag listed above:

svn checkout https://github.com/lammps/lammps.git/tags/stable_4Nov2016 mylammps 

Additional info on how to track other branches (stable, unstable, master) of the GitHub LAMMPS repository via Git or SVN are linked to on the download page.



15 Aug 2022

Details on what is changed by this patch are here and details for all releases are here.

Add basic support for symbolic types aka type labels (Jake Gissinger, NASA, Yaser Afshar, UMN, Steve Plimpton, SNL, Axel Kohlmeyer, Temple U) PR #2531

New fix pair command to access per-atom quantities computed by pair styles, also dump_modify skip option to skip writing dump frames depending on a condition (Steve Plimpton, SNL) PR #3369

Major update of the mesocnt pair style with addition of mesocnt bond and angle styles and more to complete the functionality (Philipp Kloza, U Cambridge) PR #3421

Updates and corrections for plugin handling in LAMMPS and the MDI package (Christian Negre, LANL, and Taylor Barnes, MOLSSI, and Steve Plimpton, SNL) PR #3366

Add support for using fix shake and fix rattle during minimization by replacing the constraints with strong restraints (Axel Kohlmeyer, Temple U) PR #3244

Remove some bias from the operation of fix bond/swap caused by how LAMMPS stores neighbors and bonds (Steve Plimpton, SNL) PR #3444

Add support to fix latte so it can be used in combination with fix gcmc and similar (Steve Plimpton, SNL) PR #3436

Split internal fix STORE command into fix STORE/GLOBAL and fix STORE/PERATOM (Axel Kohlmeyer, Temple U) PR #3379

Tune INTEL package code for better performance with the new LLVM based Intel compiler (Michael Brown, Intel) PR #3410

EXTERNAL TOOL COMPATIBILITY:

BACKWARD COMPATIBILITY:


3 Aug 2022

Details on what is changed by this patch are here and details for all releases are here.

Only new features or notable changes are highlighted here:

New AMOEBA package with an implementation of the AMOEBA and HIPPO polarizable force fields from the Tinker MD code (Josh Rackers and Steve Plimpton, SNL and Trung Nguyen, U Chicago) PR #2898

New compute styles sna/grid and sna/grid/local for the ML-SNAP package (Aidan Thompson, SNL and Lenz Fiedler, HZDR) PR #3305

New pair style srp/react in the MISC package (Vaibhav Palkar, Clemson) PR #3337

Enhancements to the MDI Package with expanded functionality (Steve Plimpton, SNL and Taylor Barnes, MolSSI) PR #3307, PR #3336

Rename CG-SDK package to CG-SPICA and rename all related commands, new functional form LJ12-5 (in addition to LJ12-6 and LJ12-4, and LJ9-6) (Yusuke Miyazaki, Okayama U) PR #3343

Add KOKKOS package version of the MEAM package (Naga Vydyanathan, NVIDIA and Stan Moore, SNL) PR #3328

New "threebody on/off" keyword for pair style sw that allows turning off the three-body term calculation and enabling performance optimizations for that case (Jackson Elowitt, U Utah) PR #3316

Optimizations for reading large blocks of input (Steve Plimpton, SNL) PR #3323

Add "pair_modify neigh/trim yes/no" option to allow to build optimized, trimmed neighbor lists for hybrid/overlay (Stan Moore, SNL) PR #3341

Add "timestep yes/no" option to the read_dump command to simplify simulation loops where atoms are added from a dump file (Axel Kohlmeyer, Temple U) PR #3344

BACKWARD COMPATIBILITY:


23 Jun 2022

This is a stable release.

Details on what has changed in this release (compared to the previous stable release) are here and details for all releases are here.


2 Jun 2022

Details on what is changed by this patch are here and details for all releases are here.

Only new features or notable changes are highlighted here:

Add KOKKOS package version of the pace pair style from the ML-PACE package (Stan Moore, SNL) PR #3264, PR #3278

New pair styles "sw/angle/table" and "threebody/table" for the MANYBODY package (Christoph Scherer, Max Planck Institute for Polymer Research Mainz) PR #3279

Add support for GPU accelerated FFTs with HIP and KOKKOS (Emily Kahl, The University of Queensland) PR #3237

Add support for SO3 descriptors to the ML-IAP package (Aloïs Castellano, University of Liège) PR #3263

New "overlap" option for create_atoms random that will avoid close contacts (Eugen Rožić, Institute Ruđer Bošković, and Steve Plimpton, SNL) PR #3119

New "mesh" option for create_atoms to approximate meshes from STL files with atoms (Axel Kohlmeyer, Temple U and Joel Clemmer, SNL) PR #3258

Add timer style variables for measuring wall time in seconds from the input script (Steve Plimpton, SNL) PR #3255

Optimizations for compute orientorder/atom (Tomas Oppelstrup, LLNL and Stan Moore, SNL) PR #2988

BACKWARD COMPATIBILITY:

The delete_atoms porosity option has been renamed to random and generalized to support multiple sub-styles that have adjustable behavior with respect to exactness and performance of the deletion.


4 May 2022

Details on what is changed by this patch are here and details for all releases are here.

Only new features or notable changes are highlighted here:

New BPM package for bonded particle models (Joel Clemmer, SNL) PR #2906

New ELECTRODE package (Ludwig Ahrens-Iwers and Robert Meißner, Hamburg University of Technology and Shern Tee, University of Queensland) PR #3194

Updates and additions to the DIELECTRIC package (Trung Nguyen, U Chicago) PR #3212

New compute fep/ta for the FEP package implementing test-area perturbation (Shifeng Ke, Zhejiang University) PR #3192

New pair styles ilp/graphene/hbn/opt, ilp/tmd/opt, and saip/metal/opt for the OPT package with 2x speedup (Ping Gao and Xiaohui Duan, National Supercomputing Center in Wuxi) PR #3228, PR #3242

New pair styles smatb and smatb/single for the SMTBQ package (Daniele Rapetti - Politecnico di Torino) PR #3031

New dump_style yaml command in the EXTRA-DUMP package (Axel Kohlmeyer, Temple U) PR #3205

Add Kspace support to the PLUGIN package (Jinzhe Zeng, Rutgers University) PR #3188

Enhancements and additions for the MDI package. This obsoletes the MESSAGE package. (Steve Plimpton, SNL and Taylor Barnes, MolSSI) PR #2921, PR #3207, PR #3218

Additions to the BROWNIAN package to support different rotational and translational temperatures and option to constrain rotation in a plane in 3d (Sam Cameron, University of Bristol) PR #3193

New compute born/matrix command to compute elastic stress (Germain Clavier - TU Eindhoven) PR #3093

Add KOKKOS package versions of the pair styles from the DPD-BASIC package (Matt Bettencourt, Nvidia) PR #3198

Add KOKKOS package version of pair style adp (Vladislav Galigerov and Vsevolod Nikolskiy, Higher School of Economics, Russia) PR #3247

New colname option for dump_modify and thermo_modify to replace the column header strings for thermo output or in dump files (Axel Kohlmeyer, Temple U) PR #3197

Add support for writing yaml format files to fix ave/time and also support fix_modify colname similar to thermo and dump (Axel Kohlmeyer, Temple U) PR #3240

Add region style ellipsoid (Evangelos Voyiatzis, NovaMechanics Ltd) PR #2871

Add "aveabs" and "sumabs" options to compute reduce (Tim Bernhard, ETH Zürich) PR #3246

Add "variable" option to delete_atoms command (Axel Kohlmeyer, Temple U) PR #3243

BACKWARD COMPATIBILITY:

MESSAGE package has been removed. Its functionality is provided in a more general way by the MDI package.

The GPU package using CUDA now requires CUDA toolkit version 8 or later and GPU architector 3.0 (aka Kepler or later). When compiling for OpenCL driver support for OpenCL 1.2 is required, which usually supports GPUs not supported by the CUDA toolkit anymore.

The bug fix to the DOF calculation in compute temp/profile changes the results (usually by a small margin).


24 Mar 2022

Details on what is changed by this patch are here and details for all releases are here.

Only new features or notable changes are highlighted here:

Add computes for local components of the pressure tensor in cartesian and spherical coordinates (Olav Galteland, Norwegian U of Science and Technology) PR #3165

Major update of the LATBOLTZ package (Colin Denniston and collaborators, UWO) PR #3167

Code optimization for several KOKKOS styles (Nicholas Curtis and Leopold Grinberd and Gina Sitaraman, AMD, Stan Moore, SNL) PR #3147, PR #3158, PR #3169

Add fixes for damping of rotational and translational energy for extended particles (Jibril B. Coulibaly. Northwestern U) PR #3181

Refactor handling of thermodynamic output for better readability and add new thermo_style "yaml" (Axel Kohlmeyer, Temple U) PR #3179

Automatically load plugins in folders listed in the LAMMPS_PLUGIN_PATH environment variable (Axel Kohlmeyer, Temple U) PR #3170

BACKWARD COMPATIBILITY:

The update of the LATBOLTZ package changed the syntax of the fix lb/fluid command. Also fixes lb/pc and lb/pc/rigid/sphere have been removed and fixes nve and rigid should be used in their stead.


17 Feb 2022

Details on what is changed by this patch are here and details for all releases are here.

Only new features or notable changes are highlighted here:

Add new pair style harmonic/cut providing a repulsive-only harmonic potential (Axel Kohlmeyer, Temple U) PR #3087

Add new fix numdiff/virial for deriving virial stress from potential energy via numerical differences (Aidan Thompson, SNL and Charlie Sievers, UC Davis) PR #3105

Add two new interlayer pair styles ilp/tmd and saip/metal (Wengen Ouyang, Wuhan University) PR #3125

New option for multi-file dumps to have files that are more evenly sized to address post-processing and visualization issues for simulations of very large systems (Stan More, SNL) PR #3097, PR #3110

Accelerator support (including KOKKOS) and improvements for dynamical_matrix and third_order commands (Charlie Sievers, UC Davis) PR #2233

Re-implementation of the tools/eam_database Fortran code in Python (Germain Clavier, TU Eindhoven) PR #3126


7 Jan 2022

Details on what is changed by this patch are here and details for all releases are here.

Only new features or notable changes are highlighted here:

New compute ave/sphere/atom to compute averaged properties in a sphere around atoms (Stan Moore with Mitch Wood, SNL) PR #2996

Support writing to dump files at regular time interface for variable timestep simulations (Michal Kanski, Jagiellonian U, and Steve Plimpton, SNL) PR #3052

Add centroid atomic stress support for shake, rattle and rigid/small fixes (Donatas Surblys, Tohoku U) PR #3046