Public development project of the LAMMPS MD software package
Changes since the 7 February 2024 release:
rebomos
pair style for MoS2 which was provided as external source for over a decade (multiple authors see PR) PR #4087fix 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 #4069fix 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 #4017cosine/squared/restricted
for use with the MARTINI force field (Evangelos Voyiatzis) PR #4113pimd
method (Yifan Li, Princeton) PR #4107Backward compatibility notes:
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.This is the third 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:
t1m
parameter settings and incorrect use of the ialloy
parameter.This update addresses some compilation issues using CMake with the 7 February 2024 version that only happen with custom compilations for some unusual combination of LAMMPS packages (hence the issue was not detected by our automated integration testing). The only pull request included is #4077. There are no functional changes, so the binary packages attached to the 7 February 2024 feature release do not need to be rebuilt for this update.
Changes since the 21 November 2023 release:
compute pace
command for evaluating ACE descriptors which functions similar to compute snap
(James Goff, Drew Rohskopf, Aidan Thompson SNL) PR #3869compute reaxff/atom
to get access to local bond information for ReaxFF (Richard Berger, LANL) PR #3938compute sna/atom
to use a fixed number of neighbors, and a new compute slcsa/atom
for supervised learning structural analysis, (Paul Lafourcade, CEA) PR #3996coul/long/slater/gpu
(Trung Nguyen, U Chicago) PR #4009fix temp/rescale
and fix temp/berendsen
(Stan Moore, SNL) PR #4012info
and lmp -h
(Nick Hagerty, ORNL and Axel Kohlmeyer, Temple U) PR #4007Backward compatibility notes:
This is the second 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:
python/install.py
file and improve readability of error messagestools/phonon/phana
uses linalg
, make sure it is built before linkingChanges since the 2 August 2023 release:
-DLAMMPS_EXCEPTIONS
setting is now always active (Axel Kohlmeyer, Temple U) PR #3736Backward compatibility notes:
This is an 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:
python3-config
and no python-config
like Debian or Ubuntucreate_atoms mesh
to recognize files starting with solid binary
as binary, do not require a lattice, and plug memory leakAtom::map_user
from restart files and allow to override the map style with binary restartBelow is a list of major changes since the last stable release 23 June 2022
This stable release adds about 5500 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.
reset_atoms
that serves as a front end for reset_atom_ids
, reset_mol_ids
and the new reset_atoms image
for reducing the value of image flagsangle_write
and dihedral_write
commands to produce table files for use with the corresponding table stylesefield/wolf/atom
command to approximate local electrical field for individual atomsfix scgmc
command imported from the external USER-VCSGC packagefix pair
command to access per-atom data computed by pair stylesxlz
and born/gauss
fix pimd/langevin
for path-integral simulations using a Langevin thermostatfix alchemy
and compute pressure/alchemy
commands for multi-partition alchemical transformationsharmonic/restrain
to restrain bonds to their current lengthlj/cut/sphere
, lj/expand/sphere
, and lepton/sphere
which use the individual particle diameter from atom style sphere as a potential property instead of a per-type pair_coeff settingaip/water/2dm
for interfaces between water and 2d materialsfix shake
and fix rattle
during minimization. The constraints are replaced by strong restraint forcesfix pimd
was renamed to fix pimd/nvt
mesont/tpm
, compute style mesont
, and atom style mesont
were removedThis release primarily contains bug fixes for the 15 June 2023 feature release to make this a stable release.
Changes since the 15 June 2023 release:
Changes since the 28 March 2023 release:
Backward compatibility notes:
fix latte
command are no longer available