Update 6 for Stable release 22 July 2025

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

The following individual changes are included:

• backport CMake external build fixes for ML-HDNNP and ML-QUIP
• grid initialization fixes
• also broadcast the molecule orientation
• make quat_external a class member and not a pointer that is borrowed from other classes
• Fix harmonic force for fix spring/chunk
• fix bug with indexing the neighbors in lj/cut/coul/tip4p/gpu with pair hybrid, and add a unit test
• plug memory leak in fix nve/asphere/gpu
• make sure fix vector data is initialized to 0 when allocated so we don't return garbage when accessed early
• avoid segfault when accessing data that has not been accumulated yet
• zero to a negative power is an error
• power of any number by 0 yields 1.0
• EFF: initialize the ECP parameter arrays in pair style eff/cut
• fix bug to correctly detect a missing closing brace
• avoid division by zero and trying to apply a force with ambiguous direction
• point dipoles also add torque to rigid bodies
• must allocate d_cut_ljsq even on pair coul/long KOKKOS version
• correct forward communication buffer size in bond style bpm/zero
• make checking for valid URLs and determining the output file name in geturl more robust and consistent
• use https://github.com/ as test URL for geturl to sidestep firewall issues with GitHub runners
• error out on run style respa in fix electrode/*
• don't leak split-off MPI communicators in GPU package library
• fix copy-n-modify bugs in fix gravity/omp when using variables
• add missing data transfer if fix shake/kk
• avoid division by zero in compute hexorder/atom with nnn = NULL
• fix memory leak in non-GPU KOKKOS versions of ML-PACE pair styles
• avoid division by zero in compute temp/profile
• fix off-by-one bug when looking up pair style hybrid sub-styles in compute spin and fix nve/spin
• fix segfault in fix update/special/bonds when trying to update the special bonds list before a neighbor list was constructed
• fix KOKKOS neighbor list binning with skewed bins
• fix segfault in atom map/kk
• fix spring/self/kk: pack exchange data only in the final scan pass and drop the integer cast on unpacked reference positions
• pair style buck/coul/long/kk: sync per-atom energy and virial back to the host
• fix efield: size the efield array for atom-style energy or potential variables
• fix wall/lj93/kk: call v_init before allocating the per-atom virial view

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Full Changelog: stable_22Jul2025_update5...stable_22Jul2025_update6

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Information on the files attached to this release:

• lammps-src-22Jul2025_update6.tar.gz - LAMMPS source code with translated manual in HTML and PDF format included
• lammps-linux-x86_64-22Jul2025_update6.tar.gz - Fully static LAMMPS binaries for all Linux machines with x86_64 CPUs

There are no binary packages containing LAMMPS and LAMMPS-GUI for this update release. Sorry.

We strongly recommend to upgrade to LAMMPS 2Sep2026 or later and LAMMPS-GUI version 3.1 instead, which is not compatible with this LAMMPS version and will be released alongside the next LAMMPS stable release due in a couple of weeks.

You can download the latest LAMMPS-GUI releases from https://github.com/akohlmey/lammps-gui/releases. LAMMPS-GUI has seen significant updates and improvements in the last 12 months since it was split form the LAMMPS distribution and moved to a git repository of its own. Many of those improvements depend on changes in the LAMMPS code. Of course, you are free to compile the legacy version of LAMMPS-GUI on your own from the source code in the tools/lammps-gui folder.