This is a very big feature release with many changes (about 5 times more than usual) because we were able to address a whole bunch of long-standing issues, and could develop functionality that we wanted to have for a long time, but never found volunteers to implement them. There also are a lot of traditionally programmed contributions and bug fixes.

This release includes the following changes:

• Update the bundled Kokkos library to version 5.1.0 (Stan Moore, SNL and the Kokkos developers) PR #4934
• Add new GRANSURF package with fixes and a pair style to model granular surface from triangles or line segments (Steve Plimpton, Joel Clemmer and Dan Bolintineanu, SNL) PR #4213
• Add fix graphics/chunk command that renders convex hulls for chunks for atoms (Axel Kohlmeyer, Temple U) PR #4951
• Add fix graphics/replica command that renders atoms from other replicas of a multi-replica simulation (Axel Kohlmeyer, Temple U) PR #4821
• Add option to dump image to color bonds by property and option to fix graphics/labels to display not only atom colormaps but also for bonds and grids (Axel Kohlmeyer, Temple U) PR #5048
• Add fix baoab command that adds a BAOAB Langevin integrator (Aram Davtyan, Deep Origin Inc.) PR #4973
• Add fix gemc command that implements Gibbs-Ensemble Monte Carlo (Andrew Y. K. Hong, Aidan Thompson, and Stan Moore, SNL) PR #4718
• Add fix ilves constraint solver (Axel Kohlmeyer, Temple U with assistance from Lorién López Villellas, Universidat de Zaragoza) PR #5054
• Add kspace style ESP (FFT based like PPPM) and related pair styles (Jiuyang Liang, Libin Lu, and Shidong Jiang, Flatiron Institute) PR #4804
• Add pair style ldd to the BOCS package (Maria C. Lesniewski, Michael R. DeLyser, and Will G. Noid, Penn State) PR 4737
• Add kspace_modify slab auto option to optimize the slab size for quasi-2d simulations (Jiuyang Liang and Xuanzhao Gao, Flatiron Institute) PR #4939
• Add pair style airebo/bc for a bond-centric AIREBO model (Jaewoong Hur (Virginia Tech; work originally done at Clemson University), PR #5041
• Add styles to the OPENMP and KOKKOS packages (Axel Kohlmeyer, Temple U and Stan Moore, SNL) PR #4956, PR #4958, PR #4960, PR #4969, PR #4980, PR #5009
• Add run style verlet/rk and kspace style pppm/rk as alternative for run style verlet/split at very high MPI rank counts (Brian Dandurand, Queens University Belfast) PR #4622
• Updates for the CG-DNA package with new styles and a major refactoring (Oliver Henrich, University of Strathclyde) PR #4966
• Updates and improvements for the GRAPHICS package (Axel Kohlmeyer, Temple U) PR #4961
• Updates and improvements to the DPD-REACT package (James J. Ramsey, DEVCOM Army Research Laboratory) PR #4982
• Add option to enable auto-tuning for some KOKKOS styles (Trung Nguyen, U Chicago) PR #4830
• Improvements for PPPM with KOKKOS: multi-threading and collective communication tweaks (Chris Daley, Chris Parrott, Evan Weinberg, NVIDIA) PR #4952
• Add ML-RUNNER package for machine learning potentials using the RuNNer Fortran library (Knut Nikolas Lausch, Alexander L. M. Knoll, Moritz R. Schäfer, Gunnar Schmitz and Jörg Behler, Ruhr-Uni Bochum) PR #4785
• Add pair styles coul/cut/soft/gapsys and lj/cut/soft/gapsys to FEP package (Evangelos Voyiatzis, National Technical University of Athens) PR #4941 and PR #4985
• Add bond valence and bond valence vector pair styles (Peter Chun Pang Li, Chuanfu Luo, Shi Liu) PR #4225
• Add bond style quartic/exp (Matthew Kroonblawd, LLNL) PR #4935
• Add a history keyword to fix store/state to store a rotating buffer of states with the fix (Steve Plimpton) RP #4736
• Add support for charge-charge and charge-dipole interactions to pppm/dipole (Trung Ngyen, U Chicago) PR #5059
• Refactor color management to avoid that lists of colors contain stale pointers (Axel Kohlmeyer, Temple U) PR #4954
• Refactor memory management for variables (Axel Kohlmeyer, Temple U) PR #4991
• Refactor EAM pair styles for better code sharing and simpler inheritance (Axel Kohlmeyer, Temple U) PR #5031
• Fix bugs for unions or intersections of regions that may be translated or rotated, enforce that all move the same way (Joel Clemmer, SNL) PR #4975
• Support neighbor list binning using a hash table for dilute and highly polydisperse systems to avoid crashes due to integer overflows or lack of RAM (Joel Clemmer, SNL) PR #4977
• Improved neighbor list configuration output for neighbor list style multi (Joel Clemmer, SNL) PR #4938
• Improved implementation for the bpm/rotational bond style that addresses particle ordering dependencies in force and torque calculations. (Gabriel Alkuino and Teng Zhang, SyracuseU and Joel Clemmer ,SNL) PR #4945
• Remove support for obsolete Intel Xeon Phi and KNL/MIC hardware from the INTEL package (Axel Kohlmeyer, Temple U) PR #5001
• Support slab correction with triclinic cells (Axel Kohlmeyer, Temple U, KOKKOS support by Stan Moore, SNL) PR #5002
• Support triclinic cells with pppm/disp (Axel Kohlmeyer, Temple U) PR #5060
• Port kspace style ewald to the GPU package (Axel Kohlmeyer, Temple U) PR #5019
• Add Howto document and python script to explain how to model dual-band EAM module with pair style eam/fs and pair style hybrid/overlay (Axel Kohlmeyer, Temple U) PR #5039
• Add unit testing infrastructure for testing and validating granular/DEM models (Axel Kohlmeyer, Temple U) PR #5008
• Enhancement to unit testing for force styles to enable testing the KOKKOS package with Serial, OpenMP, CUDA, HIP, SYCL backends while also the GPU package is tested. Support single and mixed precision tests and add a workflow for a post-merge CPU KOKKOS check (Axel Kohlmeyer, Temple U) PR #5035
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, testing, documentation, and formatting (multiple authors): PR #4936, PR #4948, PR #4949, PR #4950, PR #4955, PR #4957, PR #4959, PR #4965, PR #4968, PR #4979, PR #4981, PR #4983, PR #4996, PR #5004, PR #5006, PR #5007, PR #5011, PR #5012, PR #5014, PR #5018, PR #5021, PR #5025, PR #5029, PR #5036, PR #5038, PR #5042, PR #5046, PR #5052, PR #5053, PR #5057, PR #5066, PR #5068

Backward compatibility notes:

• There are more default colors, so dump image output that uses per-type colors may look different if the colors are not customized
• The restart format for fix gjf and fix press/berendsen has changed
• The restart format for pair style tracker has changed

Full Changelog: patch_30Mar2026...patch_4Jul2026

Information on the files attached to this release:

• lammps-src-4Jul2026.tar.gz - source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-4Jul2026.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• Manual_4Jul2026.pdf - LAMMPS manual as PDF
• lammps-gui-manual-v3.0.1.pdf - Manual for LAMMPS-GUI version v3.0.1 as PDF
• The following packages contain LAMMPS 4Jul2026 and LAMMPS-GUI v3.0.1 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-4Jul2026.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 22.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-4Jul2026.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-4Jul2026.dmg - DMG installer for macOS version 11 (Big Sur) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-x64-GUI-4Jul2026.exe - Installer package for 64-bit x86 Windows 10 or later. NOTE: the attached Windows installer below is missing two DLL files, the link here, however, points to a corrected package that has been uploaded to https://rpm.lammps.org/windows/

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library (version 4 Jul 2026 or later) please go to the LAMMPS-GUI release page

This is the fourth update to the 22 July 2025 stable release that fixes bugs that have been reported since the third update and backported from the development version.

The following individual changes are included:

• remove incorrect field type override in read_dump
• avoid getting stuck in fix gcmc translation attempts within a region
• print warning messages only on MPI rank 0 in fix gcmc
• backport of bugfix from PR #4851 and extension to fix neb/spin
• bugfix for ML-QUIP compilation from PR #4862
• avoid compilation failure for PLUMED package when cross-compiling for Windows
• backport consistent ordering of cross correlators between fix ave/correlate and fix ave/correlate/long from PR #4881
• update window manager hints for LAMMPS-GUI to remove dialog property and maximize button
• backport bugfixes from #4856 and #4772
• bugfix for fix pair that prevented it to work with hybrid pair styles reported in issue #4890
• backport bugfix from #4837
• backport bugfix from #4895
• backport group access bugfix for group2ndx and info from PR #4910
• backport bugfix for gaps between triangles in triangle meshes from PR #4925
• bugfix for single() function in pair style lj/cut/sphere

Full Changelog: stable_22Jul2025_update3...stable_22Jul2025_update4

Information on the files attached to this release:

• lammps-src-22Jul2025_update4.tar.gz - LAMMPS source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-22Jul2025_update4.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• Manual_22July2025.pdf - PDF version of full manual for LAMMPS
• lammps-gui-v1.7.4-manual.pdf - Manual for LAMMPS-GUI only extracted from the LAMMPS manual above
• The following packages contain LAMMPS 22Jul2025_update4 and LAMMPS-GUI v1.7.4 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-22Jul2025_update4.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 20.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-22Jul2025_update4.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-22Jul2025_update4.dmg - DMG installer for macOS version 12 (Monterey) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-64bit-GUI-22Jul2025_update4.exe - Installer package for 64-bit x86 Windows 10 or later (may work on older Windows versions)

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library please go to the LAMMPS-GUI release page. Standalone LAMMPS-GUI versions prior to 1.8.4 are not compatible with this release, all later 1.x.y versions are. LAMMPS-GUI version 2.x requires at least the 30 March 2026 LAMMPS version.

This release includes the following changes:

• Add support for calculation of conservative AP potentials to the APIP package (David Immel, Rolf Drautz, Godehard Sutmann, JSC, Juelich and ICAMS, Bochum) PR #4869
• Add support for superellipsoid granular particles (Jacopo Bilotto, EPFL and Jibril B. Coulibaly, Joel Clemmer, SNL) PR #4897
• Matrix free option for fix qeq/reaxff and device-resident reverse communication for fixes (Even Weinberg and Balint Joo, NVIDIA) PR #4888
• Add ClassII-xe angle and dihedral styles to the CLASS2 package (Josh Kemppainen, Michigan Tech) PR #4904
• Add options for volume and area preserving barostats to Nose-Hoover barostats (Germain Clavier, Uni Caen, and Shern Tee, Griffith University) PR #4680
• Add KOKKOS version of pair style lj/cubic (Aidan Thompson, SNL) PR #4883
• Add KOKKOS version of dihedral style nharmonic (Axel Kohlmeyer, Temple U) PR #4933
• Implement coloring options "atom" and "index" for line, tri, and (super)ellipsoid particles so they can be colored by property and more (Axel Kohlmeyer, Temple U) PR #4905
• Add rounded triangle graphics primitive and apply to multiple cases where triangle meshes are used, e.g. ellipsoids, superellipsoids or isosurfaces for smooth instead of edgy surfaces (Axel Kohlmeyer, Temple U) PR #4925
• Add new keywords "within" and "exclude" to the group command for dynamic groups (Axel Kohlmeyer, Temple U) PR #4902
• Use std::format instead of fmt::format when compiling for C++20 or later with a compatible compiler. Refactor existing code to be compatible with std::format (Axel Kohlmeyer, Temple U) PR #4885
• Enhancements for the MBX package (Henry Agnew, UCSD and Axel Kohlmeyer, Temple U) PR #4889
• Add option to molecule command to derive angles, dihedrals, and impropers from bonds and infer their types from atom typelabels. Also provide runtime check to labelmap command to check for the required consistency (Aya Salama, Jake Gissinger, Stevens Institute of Technology) PR #4894, PR #4916
• Add support to request energy only computations from force styles and apply this to multiple MC package fixes. (Axel Kohlmeyer, Temple U) PR #4914
• Update of the KIM package for the latest release of OpenKIM API including some documentation, CMake, and unit test updates (Ilia Nikiforov, UMN) PR #4908
• Switch form MD5 to SHA-256 for integrity checks of downloaded files (Axel Kohlmeyer, Temple U) PR #4909
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors): PR #4818, PR #4882, PR #4887, PR #4896, PR #4896, PR #4898, PR #4900, PR #4901, PR #4903, PR #4910, PR #4913, PR #4917, PR #4922, PR #4924, PR #4927

Backward compatibility notes:

• When compiling with C++20 or later enabled and using a fully C++20 compliant compiler, external code may encounter issues with missing include statement, since #include <fmt/format.h> would implicitly use #include <cstring> and #include <cmath> for example. These must be included explicitly in any .cpp file using functions declared in those header files.
• Pair style born/coul/long/cs/gpu does not work reliably with single precision and thus now aborts with an error under these circumstances
• Binary restart files changed in an incompatible way when dihedral styles fourier or nharmonic are used or fix style gcmc

Full Changelog: patch_11Feb2026...patch_30Mar2026

Information on the files attached to this release:

• lammps-src-30Mar2026.tar.gz - source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-30Mar2026.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• Manual_30Mar2026.pdf - LAMMPS manual as PDF
• lammps-gui-manual-v1.12.0.pdf - Manual for LAMMPS-GUI version v1.12.0 as PDF
• The following packages contain LAMMPS 30Mar2026 and LAMMPS-GUI v1.12.0 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-30Mar2026.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 22.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-30Mar2026.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-30Mar2026.dmg - DMG installer for macOS version 11 (Big Sur) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-x64-GUI-30Mar2026.exe - Installer package for 64-bit x86 Windows 10 or later

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library (version 22 Jul 2025 update 2 or later) please go to the LAMMPS-GUI release page

This release includes the following changes:

• Update bundled Kokkos library to version 5.0.2 (Stan Moore, SNL) PR #4778, PR #4875
• New MBX package which is a wrapper around the MBX library for data driven many-body potentials (Henry Agnew, Francesco Paesani, UCSD, and Chris Knight, ANL) PR #4694 and PR #4871
• Add compute hbond/local to compute hydrogen bonds and output the list as local data (Axel Kohlmeyer, Temple U) PR #4867
• Significant updates to fix nvt/sllod, fix temp/deform, compute temp/deform and related commands for stable integration of the equations of motion in a way which is reversible and energy-conserving ( Stephen Sanderson, University of Queensland) PR #4781
• Add smooth termination of Coulomb integrals in the Streitz-Mintmire method (Roman Gröger, Czech Academy of Sciences) PR #4733
• Add support for use of fix shake with KOKKOS and minimization (Mitch Murphy) PR #4827
• Port minimization style fire to KOKKOS (Mitch Murphy) PR #4851
• Add support for ellipsoid atom style in KOKKOS (Lewis Russell, University of Strathclyde and Stan Moore,SNL) PR #4865
• Add a geometric integrator for overdamped rotational Brownian motion (Artur Straube, Zuse Institute Berlin) PR #4842
• Improved inter-bead communication for fix pimd/langevin (Yifan Li, Princeton) PR #4857
• Add support for wildcard atom types in fix bond/react and add an interface to type label handling that allows to infer bonded interaction type labels from the types of the constituent atom types (Jake Gissinger, Stevens IoT) PR #4822, PR #4879
• Significant enhancements to dump image (and dump movie) (Axel Kohlmeyer, Temple U) PR #4812 and others:
  • added an approximation to transparency (via "screen-door transparency" using a 16x16 Bayer matrix)
  • added support for visualizing data from fixes to: fix indent, fix reaxff/bonds, fix smd/wall_surface, fix wall/lj93, fix wall/lj126, fix wall/lj1043, fix wall/colloid, fix wall/gran, fix wall/harmonic, fix wall/harmonic/outside, fix wall/lepton, fix wall/morse, fix wall/reflect, fix wall/reflect/stochastic, and fix wall/table
  • added support for highlighting atoms involved in MC processes in fix atom/swap', fix bond/break', fix bond/create, fix bond/create/angle, fix mol/swap, and fix neighbor/swap (PR #4874)
  • several bugfixes
  • added a new fix graphics/objects command to place some graphics objects into the visualization including a progress bar and arrows
  • updates to body styles rounded/polygon and rounded/polyhedra to display faces plus code refactor (PR #4817)
  • support for ellipsoid particles through using triangle meshes (same as regions) also (PR #4817)
  • added a new fix graphics/arrows command to display per -atom or pre-chunk arrows (PR #4819)
  • added a new fix graphics/isosurface command to display isosurfaces of per-atom data and output them to STL files (PR #4823)
  • added a new fix graphics/labels command to display images or text inside the visualization (PR #4826 and PR #4848)
  • added a new fix graphics/lines command to display traces of averaged atom positions (aka trajectory lines) (PR #4876)
  • added a new fix graphics/periodic command to display periodic images of atoms and bonds (PR #4825)
  • added support for compute styles providing graphics objects to dump image and apply to new compute hbond/local (PR #4867)
  • added support for highlighting atoms in a reaction with fix bond/react (PR #4870)
  • added a "Advanced Graphics Howto" and visualization for plane regions (PR #4820)
  • added an option to dump image to create a vertical background gradient instead of a plain background (PR #4823)
  • consolidate generation of high-level graphics objects in an ImageObjects namespace and move to a separate file (PR #4820)
• Add support for compression with brotli and 7-zip through command line tools, add compression to write_data (Axel Kohlmeyer, Temple U) PR #4810
• Remove obsolete AMBER-to-LAMMPS python2 scripts and add Howto for using the external AMBER2LAMMPS software (Arun Sridhar, Heriot-Watt University) PR #4824
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors): PR #4807, PR #4808, PR #4809, PR #4811, PR #4816, PR #4818, PR #4833, PR #4837, PR #4845, PR #4856, PR #4861, PR #4864, PR #4878, PR #4880, PR #4881

Backward compatibility notes:

• Since the Kokkos library version 5.0.0 and later dropped support for building with GNU make, the KOKKOS package in LAMMPS now also only supports building with CMake. The corresponding traditional GNU make build system files were removed or changed accordingly.
• As of version 5.0.0 Kokkos requires at least C++20
• The dump image and dump movie commands are now part of the new GRAPHICS package and thus the package must be installed to have access to them. It was added to the "basic" (and "most") preset and make yes-basic (and make yes-most), so this will affect few users
• The zcylinder keyword was removed from fix wall/gran since it is obsoleted by fix wall/gran/region which is more flexible.
• The amber2lammps.py, dump2trj99.py, and dump2trj.py scripts have been removed from the distribution. They were unmaintained, obsolete, and require Python 2.
• Since the new kick flag of fix nvt/sllod defaults to yes when using lab-frame velocity, scripts which previously applied the velocity profile manually would need to either stop doing that or set kick no.
• Previous scripts will also generate a warning about fix deform being applied at the end of the step, and suggest setting nevery = 0 in fix deform to correct the issue.
• With fix nvt/sllod now having compute temp/deform as a hard requirement, scripts which used some other velocity bias will need to adapt by setting that bias via the new temp argument of compute temp/deform.

Full Changelog: patch_10Dec2025...patch_11Feb2026

Information on the files attached to this release:

• lammps-src-11Feb2026.tar.gz - source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-11Feb2026.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• Manual_11Feb2026.pdf - LAMMPS manual as PDF
• lammps-gui-manual-v1.9.1.pdf - Manual for LAMMPS-GUI version v1.9.1 as PDF
• The following packages contain LAMMPS 11Feb2026 and LAMMPS-GUI v1.9.1 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-11Feb2026.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 22.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-11Feb2026.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-11Feb2026.dmg - DMG installer for macOS version 11 (Big Sur) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-x64-GUI-11Feb2026.exe - Installer package for 64-bit x86 Windows 10 or later

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library (version 22 Jul 2025 update 2 or later) please go to the LAMMPS-GUI release page

This is the third update to the 22 July 2025 stable release that fixes bugs that have been reported since the second update and backported from the development version.

The following individual changes are included:

• Update list of installed header files and generated CMake configuration files
• Improvements and corrections for creating binary packages on Linux
• Backport INTERLAYER package bugfix
• Backport KOKKOS MEAM hybrid indexing bugfix
• Backport of GPU package corrections to exclusion handling and similar from upstream
• backport pair hybrid and bond hybrid extra value bugfix from upstream
• Bugfix for fix rigid/small with langevin option
• Bugfix for set image. Fixes #4834
• Bugfix for compiling SCAFACOS package
• Correctly accept kspace_modify splittol which was named eigtol in the source code
• avoid segfault when using fix shake during minimization without stats output
• Disallow use of INTEL package pair styles with MC package fixes that call Pair::compute()
• Add GitHub workflow for testing compilation with GNU make build system
• Reduce ccache sizes for GitHub runners to 3GB
• Backport CMake and packaging corrections from upstream
• Backport of LAMMPS-GUI fixes and selected improvements from upstream and label version as 1.7.3
• only use version dates on stable and release branch manual output, otherwise use Development or Maintenance
• use branch names when selecting the version of the online manual, add source snapshot download

Full Changelog: stable_22Jul2025_update2...stable_22Jul2025_update3

Information on the files attached to this release:

• lammps-src-22Jul2025_update3.tar.gz - LAMMPS source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-22Jul2025_update3.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• Manual_22July2025.pdf - PDF version of full manual for LAMMPS
• lammps-gui-v1.7.3-manual.pdf - Manual for LAMMPS-GUI only extracted from the LAMMPS manual above
• The following packages contain LAMMPS 22Jul2025_update3 and LAMMPS-GUI v1.7.3 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-22Jul2025_update3.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 20.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-22Jul2025_update3.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-22Jul2025_update3.dmg - DMG installer for macOS version 11 (Big Sur) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-64bit-GUI-22Jul2025_update3.exe - Installer package for 64-bit x86 Windows 10 or later (may work on older Windows versions)

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library please go to the LAMMPS-GUI release page. Standalone LAMMPS-GUI versions prior to 1.8.4 are not compatible with this release, all later versions are.

This release includes the following changes:

• Update bundled Kokkos library to version 4.7.1 (Stan Moore, SNL) PR #4700
• Improve support for hybrid atom styles in KOKKOS package (Stan Moore, SNL) PR #4772
• Add new command write_molecule (Axel Kohlmeyer, Temple U) PR #4735
• Add comprehensive FFT testing for KSPACE/KOKKOS (Michael Lostica) PR #4728
• Add support for non-blocking FFT communication (Nick Hagerty, ORNL) PR #4789
• Add support for > 2B rigid bodies to fix rigid/small (Michael Lostica) PR #4755
• Add auto keyword for thermo output to have some more informative output about what is computed instead of the ID and a number (Jake Gissinger, Stevens IoT) PR #3764
• Add new pair style for van der Waals interactions at transition-metal dichalcogenide / metal interfaces (Wengen Ouyang, Wuhan University and Xiaohui Duan, Shandong University) PR #4780
• Add new fix style ttm/thermal (Bradly Baer and Greg Walker, Vanderbilt) PR #4689
• Add new fix style wall/harmonic/outside (Eddy Barraud) PR #3899
• Add new fix style align/self for self-propelled particles (Jeremy Fersula, Sorbonne) PR #4792
• Add new fix styles settorque/atom and addtorque/atom for manipulating per particle torque (Joel Clemmer, SNL) PR #4795
• Add KOKKOS support to pair style hybrid/scaled (Meg McCarthy, SNL) PR #4664
• Add KOKKOS support to compute temp/com (Stan Moore, SNL) PR #4768
• Add KOKKOS support for dihedral style fourier, improper style cvff and fix external (Stan Moore, SNL and Axel Kohlmeyer, Temple U) PR #4796
• Add more parallelization to pack/unpack for ML-IAP with KOKKOS (Chuck Witt, Harvard) PR #4744
• Add feature to output file with deleted molecules in JSON format to fix reaxff/species (Jake Gissinger, Stevens IoT) PR #4640
• Add feature to delete whole molecules in fix reaxff/species (Jake Gissinger, Stevens IoT) PR #4775
• Add feature to output file with reactions as molecules in JSON format to fix bond/react (Jake Gissinger, Stevens IoT) PR #4802
• Fix bond/react refactor and some argument adjustments (Jake Gissinger, Stevens IoT) PR #4750
• Multiple updates to fix pimd/langevin (Yifan Li and Kehan Cai, Princeton) PR #4722, PR #4756
• Fix srd bugfix for periodic boundaries and add unbiased thermostat (Victor Taenzel, University of Freiburg) PR #4590
• Provide access to constraint/restraint force in fix shake/rattle (Axel Kohlmeyer) PR #4760
• Bugfix for buffer overflows when using too many bonds, angles, dihedrals, or impropers per atom (Axel Kohlmeyer, Temple U) PR #4749
• Bug fixes and improvements for the GPU package (Trung Nguyen, U Chicago) PR #4764
• Update and improve support of bounding boxes for dynamic regions and fully support visualization of them in dump image/movie (Axel Kohlmeyer, Temple U) PR #4769
• Correct issues with generated CMake files and copied headers during "cmake --install" (Axel Kohlmeyer, Temple U) PR #4776
• Add instructions for GitHub Copilot code generation and code reivew (GitHub Copilot and Axel Kohlmeyer, Temple U) PR #4739
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors): PR #4707, PR #4715, PR #4719, PR #4729, PR #4731, PR #4732, PR #4734, PR #4738, PR #4740, PR #4742, PR #4747, PR #4761, PR #4762, PR #4766, PR #4768, PR #4771, PR #4773, PR #4777, PR #4791, PR #4800, PR #4805

Backward compatibility notes:

• The fix addtoque command was renamed top fix addtorque/group to avoid confusion with the newly added fix addtorque/atom

Full Changelog: patch_10Sep2025...patch_10Dec2025

Information on the files attached to this release:

• lammps-src-10Dec2025.tar.gz - LAMMPS source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-10Dec2025.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• Manual_10Dec2025.pdf - LAMMPS manual as PDF
• lammps-gui-manual-v1.9.0.pdf - Manual for LAMMPS-GUI version v1.9.0 as PDF
• The following packages contain LAMMPS 10Dec2025 and LAMMPS-GUI v1.9.0 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-10Dec2025.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 22.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-10Dec2025.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-10Dec2025.dmg - DMG installer for macOS version 11 (Big Sur) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-x64-GUI-10Dec2025.exe - Installer package for 64-bit x86 Windows 10 or later (may work on older Windows versions)

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library (version 22 Jul 2025 update 2 or later) please go to the LAMMPS-GUI release page

This is the second update to the 22 July 2025 stable release that fixes bugs that have been reported since its release and backported from the development version.

The following individual changes are included:

• make LAMMPS-GUI compatible with Qt-5.12 for building pre-compiled packages on Ubuntu 20.04LTS
• backport multiple LAMMPS-GUI bugfixes from upstream and step version to 1.7.2
• make CMake script code for generating headers with OpenCL kernels compatible with pathnames containing blanks
• fix off-by-one error when reporting multi-cutoff status
• fix bugs when reading angle, dihedrals, and impropers into a molecule template from JSON file
• improve confusing error message from read_dump during rerun
• error out when read_dump tries to create an atom with an out-of-range type
• fix bug in dump style extxyz that would prevent it from working with multiple MPI processes
• fix STORE/ATOM and STORE/GLOBAL ignore groups and thus are compatible with dynamic groups
• Fix incompatibilities with CUDA 13 runtime API in Kokkos lib (cherry-picked from upstream Kokkos, see kokkos/kokkos#8328)
• Fix bug in KOKKOS pair settings, where nargs was hardcoded to 1, which could mess up the cutoff distance if independent cutoffs were set for LJ and Coulomb
• fix incorrect use of address-of for 2d-arrays in AtomVecDielectric, AtomVecDipole, and AtomVecSpin. Only happens with general triclinic...
• reset eval_in_progress status when recreating variables
• fix data initialization indexing bug when overwriting internal style variables
• backport refactor from PR #4731 which includes a bugfix to add gravity during setup().
• backport of exchange communication buffer bugfix from PR #4749
• backport of bugfixes for RHEO, GRANULAR, and other packages from PR #4729 and PR #4766
• backport fixes for the GPU package from PR #4764
• don't provide bounding box information for variable shape or dynamic regions
• run some automated tests using GitHub runners also on "maintenance" branch
• Fix bug in fix langevin/kk
• Prevent race condition with Kokkos reverse comm and GPU-aware MPI

Full Changelog: stable_22Jul2025_update1...stable_22Jul2025_update2

Information on the files attached to this release:

• lammps-src-22Jul2025_update2.tar.gz - LAMMPS source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-22Jul2025_update2.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• The following packages contain LAMMPS 22Jul2025_update2 and LAMMPS-GUI v1.7.2 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-22Jul2025_update2.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 20.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-22Jul2025_update2.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-22Jul2025_update2.dmg - DMG installer for macOS version 11 (Big Sur) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-64bit-GUI-22Jul2025_update2.exe - Installer package for 64-bit x86 Windows 10 or later (may work on older Windows versions)

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library please go to the LAMMPS-GUI release page. LAMMPS-GUI versions 1.8.0 to 1.8.3 are not compatible with this release, but versions 1.8.4 and later are.

This release starts the new development cycle of LAMMPS and implements some fundamental changes relative to the 22 July 2025 stable release:

• The minimum required C++ standard is raised from C++11 to C++17
• The minimum required CMake version is raised from 3.16 to 3.20
• GCC compilers older than version 9.x are known to have problems and are warned about
• The ATC, AWPMD, and POEMS packages are removed
• The traditional build system is restricted to packages that do not require extra build steps in the lib folder. The long-term goal is to phase this build system out and focus on building LAMMPS with CMake

Individual changes:

• Implement the changes mentioned above (Axel Kohlmeyer, Temple U) PR #4663
• Support single and mixed precision floating point in the KOKKOS package (Stan Moore, SNL) PR #4608
• Update the embedded Colvars library to version 2025-08-27 (Giacomo Fiorin, NIH and the Colvars developers) PR #4703
• Add "condense" option to delete_atoms, which compresses atom IDs similar to "compress", but preserves the order of atoms (Axel Kohlmeyer, Temple U) PR #4492
• Add support for rendering dynamic bonds to dump image (Axel Kohlmeyer, Temple U) PR #4686
• Add support for rendering regions to dump image (Axel Kohlmeyer, Temple U) PR #4696
• Support new dump image features in LAMMPS-GUI (Axel Kohlmeyer, Temple U) PR #4686 and PR #4696
• Unbundle LAMMPS-GUI from LAMMPS to its own repo and import as external project (Axel Kohlmeyer, Temple U) PR #4702
• Remove obsolete PyLammps and IPyLammps modules (Richard Berger, LANL) PR #4668
• Remove GJF implementation from fix langevin (Axel Kohlmeyer, Temple U) PR #4683
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors): PR #4667, PR #4669, PR #4670, PR #4674, PR #4677, PR #4684, PR #4685, PR #4701, PR #4708, PR #4709, PR #4711

Backward compatibility notes:

• The requirements for C++17 and CMake 3.20 set the minimum Linux version to something like Ubuntu 22.04LTS and RHEL 8.x (with compiler upgrade, otherwise RHEL 9.x)
• Users of the ATC, AWPMD, or POEMS packages will have to use the 22 July 2025 version
• Users of the traditional build system will have to change to using CMake if they want to use packages like COLVARS, GPU, PLUMED, and several more that require build steps in the lib folder
• The PyLammps and IPyLammps modules are no longer available. Most of their functionality has been moved to the lammps module. See the manual for details.

Full Changelog: patch_22Jul2025...patch_10Sep2025

Information on the files attached to this release:

• lammps-src-10Sep2025.tar.gz - LAMMPS source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-10Sep2025.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs
• Manual_10Sep2025.pdf - LAMMPS manual in PDF version
• lammps-gui-manual-v1.8.3.pdf - LAMMPS-GUI manual for version v1.8.3 in PDF version
• The following packages contain LAMMPS 10Sep2025 and LAMMPS-GUI v1.8.3 pre-compiled in different packaging formats
  • LAMMPS-Linux-x86_64-GUI-10Sep2025.tar.gz - Binaries with required libraries included using wrapper scripts. Compatible with Ubuntu 22.04LTS or later and equivalent Linux distributions
  • LAMMPS-Linux-x86_64-GUI-10Sep2025.flatpak - Linux binaries in flatpak bundle format and desktop integration
  • LAMMPS-macOS-multiarch-GUI-10Sep2025.dmg - DMG installer for macOS version 11 (Big Sur) or later. Includes support for Intel and Apple CPUs
  • LAMMPS-Win10-64bit-GUI-10Sep2025.exe - Installer package for 64-bit x86 Windows 10 or later (may work on older Windows versions)

If you are looking for a pre-compiled LAMMPS-GUI version that can load a custom compiled LAMMPS shared library please go to the LAMMPS-GUI release page

This is the first update to the 22 July 2025 stable release that fixes bugs that have been reported since its release and backported from the development version.

The following individual changes are included:

• Lift restriction from fix neighbor/swap that limited the r0 parameter to integers
• Bug fixes for fix bond/react
• Bug fixes for BPM/RHEO/GRANULAR from PR #4685
• Fix bug in compute rdf which was ignoring user provided cutoff
• Fix bug when deleting computes that have created other computes
• Update external URLs and remove expired ones in the LAMMPS manual. Correct internal references.
• stop with an error in fix shake, if the topology data is inconsistent due to deleting only part of a molecule with shake constraints
• correct fix python/move example to be consistent with the current python module
• Allow access to select static properties in lammps_extract_global() without a LAMMPS instance
• change behavior of lammps.available_ids() for groups to always return the list of possible groups, since the list may have holes. This way the index in the list corresponds to the group index and can be used for tests against the per-atom "mask". This prevents segfaults and unexpected behavior
• refactor how fix shake operates during minimization. We cannot rely on the "closest" lists, as they seem to get out-of-sync. Instead determine bonds and apply forces directly. Let bond force return computed distance and thus collect restraint statistic directly
• bugfixes for the Colvars library from the Colvars developers (PR #4705)
• bugfixes for LAMMPS-GUI for bugs found during the LAMMPS workshop tutorial
• backport changes from LAMMPS-GUI 1.8.x to the 1.7.1 version included here
• update downloaded Plumed version to 2.9.4, support version 2.10.x if compiled externally.

Full Changelog: stable_22Jul2025...stable_22Jul2025_update1

This is the fourth update to the 29 August 2024 stable release that fixes more bugs that have been reported since then and updates some libraries, dependencies, tools, and build system support.

The following individual changes are included:

• fix issue in fix bond/react to require per-atom masses in molecule file when the system uses per-atom masses
• error out in compute msd if the number of atoms in the compute group changes by other means than a dynamic group
• avoid crash in utils::split_words() when processing partially quoted text
• fix bug in fix halt that would reset the timer timeout, even if it didn't trigger it
• fix bug in Fortran module where reallocation of global fix callback list did not happen as expected
• make pair styles (like EAM, MEAM, BOP, etc.) that call atom->set_mass() compatible with per-atom masses
• fix issue of yaml-cpp library included in ML-PACE failing to compile with GCC 15+
• bugfixes and LAMMPS-GUI optimizations and refactoring imported from upstream. It is now at version 1.7.0
• fix out-of-bounds access in initializing the cvatom array in pair.cpp, angle.cpp, dihedral.cpp, and improper.cpp
• updates of molecule command backported from upstream:
  • honor atom-id when parsing sections consistently
  • make parsing of header keywords more specific and thus don't misread incorrect ones
  • error out when the required "atoms" header keyword is missing
  • Masses section is required for body particles
• update the count of bodies when using create_atoms, fix deposit, or fix pour with a molecule template for body particles
• make python unit tests compatible with mpi4py version 4
• various fixes to classes where virtual and override were missing or used incorrectly as flagged by static code analysis
• various incorrect types or use of utils::numeric() instead of utils::inumeric() as flagged by static code analysis
• recognize a couple more Windows build numbers
• add caching for tpcpu and spcpu thermo keywords, so they can be used multiple times