Feature release 2 April 2025

This release has a significant update to error reporting and error messages. Many error messages have now a “pointer” that indicates the offending word causing the error. Also, there is a new page in the documentation: 11.2. Errors and warnings details — LAMMPS documentation with some general advice and specific explanations of certain errors that people often ask about. The corresponding error messages have been augmented to include a URL that will point to the matching paragraphs.

We need your help!
Since this is new and a massive amount of changes, there are likely typos or mistakes. For example the “pointer” points to the wrong word or causes a segmentation fault while printing the error or the URL points to the wrong paragraph. If you see anything with error messages that is not proper, please report them on MatSci.org or as an issue here on GitHub.

Changes since the 4 February 2025 release:

• Significant improvements to error reporting: add URL pointing to further explanations in documentation to error messages and add and apply facility to point to failing word in input line (Megan McCarthy, SNL and many core LAMMPS developers) PR #4456, PR #4501
• new fix styles for bosonic path integral molecular dynamics (Ofir Blumer, Jacob Higer, Yotam Feldman, and Barak Hirshberg, Tel Aviv University), PR #4479
• new elastic-plastic bond style for BPM package (Joel Clemmer, SNL) PR #4462
• new region2vmd command for visualizing LAMMPS regions with VMD (Axel Kohlmeyer, Temple U) PR #4468
• new compute vacf/chunk command (Axel Kohlmeyer, Temple U) PR #4473
• new extxyz dump style for writing extended xyz xyz file (François-Xavier Coudert, CNRS) PR #4519
• new fix qeq/rel/reaxff (Navraj S Lalli, Imperial College London) PR #4507
• alternate velocity verlet timestepping option to avoid unphysical sticking in DEM simulations (Dhairya R. Vyas, Northwestern U) PR #4351
• Improved molmap option for fix bond/react (Jake Gissinger, Stevens Institute of Technology) PR #4335
• improved error handling for bad/invalid arguments in the library interface, add function to stop Error class from printing errors directly, so they won't be printed twice when re-throwing them in the calling code (Axel Kohlmeyer, Temple U) PR #4514
• update embedded Kokkos library to version 4.6.0 (Stan Moore, SNL and the Kokkos developers) PR #4521
• new KOKKOS version of dihedral style multi/harmonic (Richard Berger, LANL) PR #4482
• add support to move dipole moments along in rotate and transrot modes of fix move (Gabriel Alkuino, Syracuse U) PR #4490
• add type first option to fix ave/correlate to reduce output and speed up calculation for suitable use cases (Stephen Sanderson, U of Queensland) PR #4493
• add support for using fix adapt with improper styles (Evangelos Voyiatzis, NovaMechanics Ltd.) PR #4467
• updates for Moltemplate Howto (Andrew Jewett) PR #4508
• remove support for Python 2.x (Axel Kohlmeyer, Temple U) PR #4470
• remove support for compiling LAMMPS with -DLAMMPS_SMALLSMALL (Axel Kohlmeyer, Temple U) PR #4500
• change "make fasthtml" to use pandoc instead of sphinx and speed up repeated builds at the expense of them being more approximate (Axel Kohlmeyer, Temple U) PR #4495
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors): PR #4463, PR #4466, PR #4473, PR #4475, PR #4477, PR #4481, PR #4483, PR #4485, PR #4492, PR #4494, PR #4496, PR #4498, PR #4502, PR #4506, PR #4513, PR #4514, PR #4515, PR #4516, PR #4518, PR #4523

Backward compatibility notes:

• Using Python 2.x with LAMMPS should now cause an error, also when using Python 3.5 or older
• Compiling LAMMPS -DLAMMPS_SMALLSMALL will stop with an error, same for configuring with CMake
• When building the LAMMPS manual with "make fasthtml" we no longer use "Sphinx", but "pandoc". This produces an approximate output without many special Sphinx features, but can render most text very quickly and will only update files that were changed, while "make html" using Sphinx will always read and process all files.

Update 2 for Stable release 29 August 2024

This is the second 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:

• bugfixes for neb and neb/spin
• additional functions in linalg to support current versions of the QUIP library
• avoid hangs on errors in compute stress/mop
• avoid hangs in KIM package when errors are only present on one MPI rank
• bugfix in Domain::remap_all() to avoid lost atoms in shearing with fix deform
• fix indexing bug in dump vtk that would lead to ignoring the first 5 custom properties
• do not support contributions from bonded interactions with compute stress/mop in parallel
• various KOKKOS bugfixes
• fix a few minor issues in LAMMPS-GUI
• avoid segfault in msm/dielectric
• avoid uninitialized data access in dump styles with enabled sorting
• enable deprecated API for H5MD package
• bugfix for setting extvector for fixes in fix vector
• fixes for the Colvars library from PR #4414 and PR #4416
• bugfix for dump netcdf when simulating systems with more than 2 billion atoms
• avoid hangs in KIM package when errors are only present on one MPI rank
• use byref() instead of pointer() in python interface
• small updates for force-style unit tests to avoid cryptic crashes
• fix bugs in compute stress/cartesian
• fix bugs in fix reaxff/species
• fix normalization issue in compute rdf when the first type of a type pair is larger than the second
• fix issue when trimming neighbor lists where the trimmed list request does not have a custom cutoff
• fix issue when requesting neighbor lists with custom cutoff where neighbor lists would be re-used even when their minimal cutoff is smaller than the custom cutoff
• remove confusing warning from LAMMPS command processing
• fix segfault when using molecule files with multiple molecule IDs
• do not define __INTEL_COMPILER to __INTEL_LLVM_COMPILER to avoid problems with codepaths that are different for both compilers. Instead check for either in tests.
• backport bugfixes to the OPENMP version of pair styles hbond/dreiding/lj and hybond/dreiding/morse

Feature release 4 February 2025

Changes since the 19 November 2024 release:

• update of embedded Kokkos library to version 4.5.1 (Stan Moore, SNL and the Kokkos developers) PR #4413
• revert embedded fmtlib copy to version 10.2.1 and include changes that will simplify the transition from fmt::format to std::format
  (Axel Kohlmeyer and the fmtlib developers) PR #4426 and PR #4440
• update embedded LAPACK compatible linear algebra functions to state of LAPACK 3.12.1 (Axel Kohlmeyer, Temple U and the LAPACK developers) PR #4430
• new pair style dispersion/d3 to add D3 dispersion correction to DFT based ML potentials (Sonia Salomoni, Sorbonne and Arthur France-Lanord, CNRS) PR #4410
• new angle style mwlc for (meltable wormlike chains) (James D. Farrell, Chinese Academy of Sciences) PR #4433
• new fix style efield/lepton for more complex electric field calculations with custom expressions (Gabriel Alkuino, Syracuse University) PR #4241
• discourage use of PyLammps and move its useful features to the regular LAMMPS python module (e.g. for use with Jupyter) (Richard Berger LANL) PR #4369
• updates to RHEO and BPM packages (Joel Clemmer, SNL) PR #4366
• updates to fix imd to support the IMDv3 protocol and with it connect with MDAnalysis for on-the-fly processing (Lawson Woods, ASU and coworkers) PR #4431
• code path unification and optimizations for SNAP/KOKKOS (Evan Weinberg, NVIDIA) PR #4391
• add MDR contact model to granular pair style (William Zunker and Sachith Dunatunga, MIT; Dan Bolintineanu and Joel Clemmer, SNL) PR #4409
• add capability to use atom style variables to pair style hybrid/scaled (Aidan Thompson, SNL) PR #4435
• add Kokkos versions of bispectrum (SNAP) and Gaussian descriptors on a grid (Drew Rohskopf and Aidan Thompson, SNL, Lenz Fiedler, Helmholtz-Zentrum Dresden) PR #4401
• Improved error messages and using indicators for failed arguments, add URLs to additional explanations (Axel Kohlmeyer, Temple U and Joel Clemmer, SNL) PR #4453
• add example script for removing center of mass velocities from per-chunk stress compute. (Tyler Collins, San Diego Stat) PR #4405
• Warn about future C++17 standard and CMake 3.20 requirements and about packages or features that will become CMake-only or be removed entirely after the next stable release in Summer 2025 (Axel Kohlmeyer, Temple U) PR #4344
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors): PR #4388, PR #4389, PR #4394, PR 4399, PR #4403, PR #4404, PR #4405, PR #4407, PR #4415, PR #4428, PR #4429, PR #4434, PR #4438, PR #4440, PR #4443, PR #4445, PR #4446, PR #4447, PR #4448, PR #4450, PR #4459, PR #4461

Backward compatibility notes:

• Those using older compilers that are not by default C++17 compatible will have to set -DLAMMPS_CXX11 in the machine makefile or when running CMake to bypass the check in lmptype.h
• When translating the manual after updating via git, it is necessary to re-initialize everything with "make clean-all"
• The new function utils::print() should be used instead of fmt::print()
• Backward compatibility with compute_modify extra and compute_modify dynamic was removed. Now using compute_modify extra/dof and compute_modify dynamic/dof is required.

Feature release 19 November 2024

Changes since the 29 August 2024 release:

• Add support for running FFTs with NVPL from Nvidia for Grace CPUs for plain FFTs and KOKKOS (Richard Berger, LANL) PR #4294
• Update support for using MKL FFTs for CPUs and add support for Intel GPUs when compiling LAMMPS with KOKKOS for SYCL (Chris Knight, ANL) PR #4313
• Implement kspace_modify collective yes for KOKKOS (Nick Hagerty, ORNL with help from Stan Moore, SNL) PR #4143
• Refactor support for ReaxFF and QEq in KOKKOS to integer avoid overflows for very large systems (Evan Weinberg, Nvidia and Stan Moore, SNL) PR #4207, PR #4318
• Bugfixes, updates and ports for GRANULAR and related styles in KOKKOS (Chris Knight, ANL and Suman Chakraborty, Purdue) PR #4346
• Ports of several fixes to KOKKOS (Mitch Murphy, alphataubio) PR #4296
• Update of the bundled Kokkos library to version 4.4.1 (Stan Moore, SNL and the Kokkos developers) PR #4322
• Update of the bundled libfmt library to version 11.0.2 (Axel Kohlmeyer and the libfmt developers) PR #4345
• Add lammps_extract_atom_size() to the library interface and all modules depending on it. This allows to accurately size arrays in returned in NumPy format and in the Fortran module. (Axel Kohlmeyer, Temple U) PR #4304
• Add support to region plane for having the reference point read from variables (Evangelos Voyiatsis, NovaMechanics Ltd.) PR #4299
• New coulomb pair style and QEq fix implementing CTIP as an alternative to could/streits (Gabriel Plummer ,NASA Ames Research Center) PR #4181
• New fix qtpie/reaxff that implements the QTPIE charge equilibration algorithm for ReaxFF (Navraj S Lalli, Imperial College London and Efstratios M Kritikos, CalTech) PR #4312
• Add extract() support to many force styles (Evangelos Voyiatsis, NovaMechanics Ltd.) PR #4333, PR #4356
• Small updates to the BPM package (Joel Clemmer, SNL) PR # 4359
• New GitHub workflows testing for variable-length arrays, C++23 compatibility, and Linux unit tests with BIGBIG. Major speedup for Windows runner by enabling Ccache support. (Axel Kohlmeyer, Temple U) PR #4304
• Add GitHub workflows for "quick", "kokkos", and "full" regression tests using the scripts in the tools folder (Trung Nguyen, U Chicago and Axel Kohlmeyer, Temple U) PR #4308, PR #4352, and PR #4362
• Expanded KOKKOS support for force-style unit tests (Mitch Murphy, alphataubio) PR #4190
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors) PR #4299, PR #4314, PR #4319, PR #4321, PR #4324, PR #4326, PR #4330, PR #4331, PR #4339, PR #4343, PR #4348, PR #4352, PR #4353, PR #4354, PR #4357, PR #4358, PR #4370, PR #4371, PR #4374, PR #4375

Backward compatibility notes:

• The bugfix change to the MS-MEAM in the meam pair style in PR #4331 changes energies and forces for systems using L12 lattice settings (like the example included in LAMMPS, or the force style unit test). The reference data for these has been updated.

Update 1 for Stable release 29 August 2024

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

The following individual changes are included:

• fix syntax error when updating compiler flags for the CrayClang compiler
• make atom style oxdna compatible with comm_modify vel yes
• add missing extvector setting to fix saed/vtk
• correct handling of error checks with wild card arguments in several fix commands
• better handling of systems with a large number of atoms in KOKKOS
• deallocate views of views in serial in KOKKOS
• avoid MPI stalling due to collective operations when handling errors in several MC fixes
• fix bugs with allocating and initializing restricted neighbor list in ML-IAP
• fix cut-n-paste bug in fix adapt for angles
• fix memory allocation issue in pair style quip
• avoid uninitialized data access in pair style reaxff when using tabulation
• avoid uninitialized data access for per-type masses
• correct logic for custom per-atom arrays and return correct constant when looking for data type
• must set up a label map for atom types to read xyz files with strings as atom types
• fix a few bugs in fix pour
• fix a bug in fix wall/gran causing segfaults
• fix a bug in MS-MEAM for L12 lattices

Backward compatibility notes:

• The change to the MS-MEAM in the meam pair style changes energies and forces for systems using L12 lattice settings (like the example included in LAMMPS, or the force style unit test). The reference data for these has been updated.

Stable release 29 August 2024

Below is a list of major changes since the last stable release 2 August 2023

This stable release adds about 3800 commits since the previous stable release. This includes many contributions from beyond the core LAMMPS developers, but also continues the internal refactoring of the code base to make it more consistent and reliable yet also take more advantage of C++ features where they help to simplify the code and easier to modify, maintain, and contribute to.
Since the last stable release the LAMMPS core team has grown, so there are now more eyes and hands taking care of LAMMPS.

General Changes

• Continued refactoring of the core LAMMPS code and many packages to increase code reuse, simplify new additions, improve consistency, and benefit from C++11 features. Several convenience functions and classes were added in the process.
• Continued improving of error message to be more specific and provide more hints about what went wrong.
• Enhancements and extensions of the Programmer' Guide section of the manual.
• Significant enhancements to LAMMPS-GUI and support for packaging of LAMMPS-GUI and LAMMPS on a variety of platforms.
• Expanded CTest based internal testing.
• CMake build requires at least CMake version 3.16.
• The -DLAMMPS_EXCEPTIONS setting is now always active.
• Compiling the KOKKOS package requires a C++17 compatible compiler.

Updates and new commands or styles or packages (for more details see the individual release announcements):

• New RHEO package reproducing hydrodynamics and elastic objects (i.e. an improved version of SPH that can work in combination with BPM)
• New ML-UF3 package with pair style uf3 implementing the ultra-fast forcefield (uf3) machine learned interatomic potential. A KOKKOS version is included as well.
• New fix wall/flow command which provides flow boundary conditions
• New fix deform/pressure command for expanded deformation controls
• New angle and dihedral styles cosine/squared/restricted for use with the MARTINI force field
• New pair style pedone for the non-Coulomb part of the Pedone (PMMCS) potential
• New pair style hybrid/molecular which allows different pair styles (or pair_coeffs) for inter- and intra-molecular interactions
• New compute pace command for evaluating ACE descriptors which functions similar to compute snap
• New compute to identify under-coordinated particles (rattlers)
• New fix to measure the nonaffine displacement of particles
• New compute slcsa/atom for supervised learning structural analysis
• New per-atom compute to calculate local atom type compositions
• New fix press/langevin command for a langevin based barostat
• New pair style nb3b/screened which computes a screened angle interactions compared to nb3b/harmonic
• Ports of several pair, bond, angle, dihedral, improper, and fix styles to KOKKOS
• Bundled Kokkos library is updated for version 4.3.1
• Enhancements and bug fixes for the SPH package
• Updates to the COLVARS package
• Updates to the ML-POD package
• Updates for the ELECTRODE package
• Enhancements for running LAMMPS with very large atomic or molecular systems across a very large number of processors
• Significantly expanded support for using typelabels
• Add functionality to build the PLUMED as a plugin so it can be provided in binary distributions, e.g. on Windows
• Add support for using the heFFTe library to do FFTs
• Updates for multiple INTERLAYER potential files and bugfixes for a couple of pair styles in the package
• Add Born matrix support to more potentials
• Inclusion of angle and dihedral contribution to compuite stress/mop and stress/mop/profile
• Enhancements to fix pimd/langevin
• Add option to do anti-aliasing for better image quality with dump image and dump movie
• Update bundled libfmt code to version 10.1.1

Removed features

• The lammps-shell is no longer included. Use LAMMPS-GUI in its place.
• The (outdated) i-PI distribution was removed from tools folder. It can be downloaded using pip instead.
• The "reax/c" alias to provide backward compatibility for "reaxff" commands and keywords has been (finally) removed. Now using "reaxff" is required.
• The obsolete MSCG package was removed
• The unmaintained and unreliable MPIIO package was removed

Stable release candidate August 29 2024

This release primarily contains bug fixes for the 27 June 2023 feature release to make this a stable release. But there are a few new features as listed below. Changes since the 27 June 2024 release:

• New RHEO package reproducing hydrodynamics and elastic objects (i.e. an improved version of SPH that can work in combination with BPM) (Joel Clemmer, SNL, Thomas C. O’Connor and Eric Palermo, CMU) PR #4214
• Port angle, dihedral, and improper hybrid styles to KOKKOS (Meg McCarthy and Stan Moore, SNL) PR #4211
• Port angle style spica and pair style lj/spica/coul/long to KOKKOS (Mitch Murphy) PR #4183
• New regression test tool to eventually supersede the scripts in the lammps-testing repository (Trung Nguyen, U Chicaco) PR #4228
• Enhancements and bug fixes for the SPH package (Joel Clemmer, SNL) PR #4243
• Updates to the COLVARS package (Giacomo Fiorin and the Colvars Developers) PR #4261
• Add support to build the PLUMED package as a plugin (Axel Kohlmeyer, Temple U) PR #4209
• Remove LAMMPS shell tool which has been superseded by LAMMPS-GUI (Axel Kohlmeyer, Temple U) PR #4238
• Various enhancements and bugfixes to LAMMPS-GUI, new lammps_extract_pair() library interface function (Axel Kohlmeyer, Temple U) PR #4235
• More support for using typelabels in popular LAMMPS features (Jake Gissinger, Stevens Institute of Technology and Axel Kohlmeyer, Temple U) PR #4240, PR #4259, PR #4262
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors) PR #4212, PR #4215, PR #4218, PR #4224, PR #4227, PR #4230, PR #4232, PR #4236, PR #4237, PR #4239, PR #4242, PR #4247, PR #4248, PR #4250, PR #4252, PR #4255, PR #4256, PR #4263, PR #4270, PR #4273, PR #4275, PR #4276, PR #4278, PR #4279, PR #4283, PR #4285, PR #4287, PR #4289, PR #4290, PR #4291, PR #4292, PR #4293, PR #4295, PR #4298, PR #4301

Backward compatibility notes:

• the LAMMPS shell is no longer available. Use LAMMPS-GUI instead
• old fix colvars state files may not be readable by the current version of COLVARS due to changes internal to COLVARS

Update 4 for Stable release 2 August 2023

This is the fourth and final update to the 2 August 2023 stable release that fixes bugs that have been reported since then and updates some libraries, dependencies, tools, and build system support.

The following individual changes are included:

• fix a thread initialization issue in LAMMPS-GUI
• add workaround for fix not computed at compatible time with write_dump for timestep counts > 2 billion
• fix off-by-one bug in f2c string conversion in Fortran interface module
• fix bug in electron radius update for fix eff Nose-Hoover thermostat variants
• fix memory leaks in gather*concat() functions of the library interface
• avoid segfaults when changing timestep before run but after fix definition for Nose-Hoover fixes and fix shake/rattle
• update XDR support in dump xtc with code version that is GPL compatible
• Simplify detection and output of Windows versions
• fix bug in GPU/CPU overlap in KOKKOS
• Must always return nfaces == 0 when there are fewer than 3 vertices for rounded polyhedrons in 3d
• fix atom map bug in fix pour and fix deposit
• fix bugs in argument parsing for fix ave/correlate and fix ave/correlate/long
• fix multiple bugs in fix ipi
• fix bug in converting strings to 64-bit integers on Windows
• fix logic bug in verbose output for NEB
• fix bug when requesting occasional neighbor lists where the list would not always be rebuilt properly
• Do not reference cuFFT when compiling the GPU package with CUDA
• fix Kokkos shrinkwrap bug when having groups without atoms
• fix logic bug in compute spin
• fix hbondchk bug in ReaxFF/OpenMP
• fix bug in the SPH package where velocities are only partially remapped by a deformation fix (see PR #4243 for details)
• fix bug when reading incomplete label maps from restart files (see PR #4252 for details)
• allow using compute spin for groups other than "all"
• make vector style variables compatible with chunks
• symmetrize cutoff for pair style ylz
• make "mass" property in PyLammps class behave similar to "rmass"
• force using sphinx 7.2 and older so we remain compatible with breathe
• add vectorstyle variable check to fix ave/histo
• do not output data from fix reaxff/bonds during setup() except for the very first time
• avoid infinite loop with cg minimizer and small forces
• support that cmdargs argument is not modified when creating LAMMPS object and thus can be reused
• fix logic bug with newton bond off for compute stress/cartesian
• may install runtime dll dependencies for LAMMPS library only when building with -DBUILD_SHARED_LIBS=on
• remove spurious dependency of GPU package on cuFFT (which is currently not used)
• fix compilation issue with recent versions of libAtoms/QUIP
• lock GitHub actions on macOS to macOS 13 as macOS 14 images are incompatible and fail.
• set up and install python packages into a virtual environment for GitHub macOS runner to avoid issues with modifying system files
• add compatibility with plumed 2.9.x
• make LAMMPS python module compatible with mpi4py version 4.x.x
• avoid issues with write_dump re-using and existing dump ID when a previous command crashed
• improve error handling when parsing the MEAM user parameter file: catch value tokenizer exceptions record line numbers and report filename and line number with the error
• increase MAXELT in pair style meam to 8 (same as upstream)

Feature release 27 June 2024

Changes since the 17 April 2024 release:

• Add generalized algorithm for replicate command to correctly replicate molecules across periodic boundaries box (Jacob Gissinger, Stevens Institute of Technology) PR #3118
• Add overlap keyword to create_atoms command which searches for overlaps on an atom-by-atom basis when inserting molecules (Jacob Gissinger, Stevens Institute of Technology) PR #3810
• Add coefficient of restitution based damping in granular models (Dhairya Vyas, Northwestern University) PR #4068
• Make compute stress/mop and stress/mop/profile compatible with 2D systems (Evangelos Voyiatzis, Novamechanics Ltd) #4159
• Update Kokkos library version in LAMMPS to v4.3.1 (Stan Moore, SNL, and Kokkos developers) PR #4162
• Add special variable functions sort() and rsort() for sorting vectors by value (Axel Kohlmeyer, Temple U) PR #4171
• Add support for extracting a few more properties and the Atom::map() function to the library interface (Axel Kohlmeyer, Temple U) PR #4174
• Add KOKKOS package support for hybrid bonds (Stan Moore, SNL) PR #4167
• Updates to ML-POD package and port of pair style pod to KOKKOS (Ngoc Cuong Nguyen, MIT) PR #4168
• New option for the CG-DNA package to read potential parameters from a potential file and support for "real" units in addition to "lj" (Kierran Falloon and Oliver Henrich, University of Strathclyde) PR #4169
• New pair style dpd/coul/slater/long including GPU package version (Eddy Barraud, IFPEN/Sorbonne) PR #4188
• New ML-UF3 package with pair style uf3 implementing the ultra-fast forcefield (uf3) machine learned interatomic potential. A KOKKOS version is included as well. Ajinkya C Hire (University of Florida), Hendrik Kraß (University of Constance), Matthias Rupp (Luxembourg Institute of Science and Technology) PR #4110
  Richard Hennig (University of Florida)
• New pair style hybrid/molecular which allows different pair styles (or pair_coeffs) for inter- and intra-molecular interactions (Axel Kohlmeyer, Temple U) PR #4191
• Add KOKKOS package version of pair_style soft (Stan Moore, SNL) PR #4184
• Add support for type labels to a whole lot of commands and styles (Jake Gissinger, Stevens Institute of Technology) PR #4145
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors) PR #3824, PR #4050, PR #4142, PR #4144, PR #4146, PR #4148, PR #4150, PR #4152, PR #4157, PR #4161, PR #4164, PR #4166, PR #4172, PR #4176, PR #4179, PR #4185, PR #4189, PR #4192, PR #4193, PR #4195, PR #4197, PR #4200, PR #4201, PR #4202, PR #4203, PR #4204

Backward compatibility notes:

• When using fix qeq/reaxff and fix qeq/shielded, more thorough checks are applied that QEq is not used on atoms in the fix group without parameters being provided. This will primarily apply to simulations using ReaxFF as sub-style of pair style hybrid.
• The i-PI distribution was removed from tools folder. It can be downloaded using pip instead

Feature release 17 April 2024

Changes since the 7 February 2024 release:

• New rebomos pair style for MoS2 which was provided as external source for over a decade (multiple authors see PR) PR #4087
• New fix wall/flow command which provides flow boundary conditions (Vladislav Galigerov, Higher School of Economics and Daniil Pavlov, The Moscow Institute of Physics and Technology) PR #4069
• New fix deform/pressure command for expanded deformation controls specifically aimed at mesoscopic and discrete element models (Joel Clemmer, SNL and Kevin Hanley, U. Edinburgh and Jose Salomon, Imperial College) PR #4017
• New angle and dihedral styles cosine/squared/restricted for use with the MARTINI force field (Evangelos Voyiatzis) PR #4113
• New pair style pedone for the non-Coulomb part of the Pedone (PMMCS) potential (Axel Kohlmeyer, Temple U) PR #4129
• Small updates for the ELECTRODE package (new qtotal, eta keywords, check for mobile atoms) (Ludwig Ahrense-Iwers, Robert Meissner, TU Hamburg, Shern Tee, Griffith U.) PR #4095
• Small updates to fix pimd/langevin to improve the support for the pimd method (Yifan Li, Princeton) PR #4107
• Improve sorting performance for Kokkos with GPUs and address (Stan Moore, SNL), PR #4127
• Update bundled Kokkos library to version 4.3.00 (Stan Moore, SNL and the Kokkos developers) PR #4096, PR #4124
• Add option to package command that selects building the atom map on the CPU instead of the GPU device. This can lead to significant speedups for runs of large molecular systems (billions of molecules) with a very large number of MPI ranks (> 1000) during initialization (up to 100x at 4096 ranks) and during the run (up to 2x with 4096 ranks) (Stan Moore, SNL) PR #4079
• Add support for general triclinic simulation boxes and systems (Steve Plimpton) PR #3984
• Add support for ACE descriptors to the ML-IAP package (James Goff, SNL) PR #4078
• Add support for a conical shape to fix indent (Evangelos Voyiatzis, NovaMechanics Ltd) PR #3989
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors) PR #4074, PR #4080, PR #4082, PR #4084, PR #4085, PR #4086, PR #4088, PR #4089, PR #4090, PR #4091, PR #4094, PR #4097, PR #4098, PR #4099, PR #4108, PR #4101, PR #4102, PR #4103, PR #4105, PR #4111, PR #4116, PR #4120, PR #4121, PR #4122, PR #4123, PR #4125, PR #4126, PR #4130, PR #4134, PR #4135, PR #4139

Backward compatibility notes:

• The zlo, zhi value of a box for a 2d system may no longer be exactly zero. zlo must be less than zero, zhi must be greater.
• The dump style custom/cfg/yaml etc. keywords "temperature" and "heatflow" are no longer available directly, they must be accessed via compute property/atom now (like other atom style properties)