22 Dec 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 package ML-POD with a pair style for machine learning potentials using "proper orthogonal descriptors" (POD) and a command for training (Ngoc Cuong Nguyen, MIT and Andrew Rohskopf, SNL) PR #3449

New command reset_atoms that is a front end for reset_atom_ids and reset_mol_ids and the new sub-command reset_atoms image to reset image flags consistently for molecule fragments (Axel Kohlmeyer, Temple U) PR #3530

New features and updates to the ELECTRODE package (Ludwig Ahrens-Iwers and Robert Meißner, Hamburg U of T and Shern Tee, U of Queensland) PR #3544

New fix sgcmc command in the MC package imported from the external USER-VCSGC package (Aidan Thompson, SNL and Axel Kohlmeyer, Temple U) PR #3556

Add KOKKOS versions of fix viscous and fix dt/reset (Michal Kanksi, Jagiellonian University) PR #3522

Refactored distributed grids code to be more general and add new commands that can access those grids or compute/process/output grid properties (Steve Plimpton) PR #3405

New Python classes and functions to build tables for pair style, bond style, angle style, and dihedral style table (Axel Kohlmeyer, Temple U) PR #3559

Some more updates to the LAMMPS Fortran interface module (Karl Hammond, U of Missouri) PR #3547

3 Nov 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 ML-IAP package unified python interface (Steven Anaya and Nicholas Lubbers, LANL) PR #3458

Partial Kokkos support for the ML-IAP package, (Matt Bettencourt and Markus Hrywniak, NVIDIA) PR #3487

New pair style ylz (Mehdi Baghaee,SUSTech Shenzhen) PR #3491

Updates and fixes to the BPM package (Joel Clemmer, SNL) PR #3448

Updates to the ML-PACE package introducing extrapolation grade / active learning (Yury Lysogorskiy, Ruhr-Uni Bochum) PR #3315, PR #3479, PR #3490, PR #3501

Updates and corrections to the SPIN package (Julien Tranchida, CEA) PR #3461

Updates to the Fortran module (Karl Hammond, U Missouri) "PR #3396, PR #3470, PR #3508

Update bundled Kokkos library to version 3.7.0 (Stan Moore, SNL and the Kokkos developers) PR #3474

Performance improvements/consistency for the KOKKOS versions of SNAP and Tersoff (Evan Weinberg, NVIDIA) PR #3465, PR #3488

GPU package initialization improvements (Mike Brown, Intel) PR #3478

Support for quartic interaction in pair style list (Tiedong Sun) PR #3473

Support requesting a full neighbor list with pair style zero (Drew Rohskopf, SNL) PR #3471

Integrate Peridynamics user guide PDF as Howto into the LAMMPS manual (Axel Kohlmeyer, Temple U) PR #3462

BACKWARD COMPATIBILITY:

• The default setting for neighbor list rebuilds has been changed from delay 10 to delay 0 to guarantee correctness at some modest performance loss. This can lead to more frequent neighbor list rebuilds or neighbor list rebuilds on different timesteps and thus diverging trajectories.
• Unlike other variables, atomfile style variables are now deleted with the clear command. This avoids segmentation faults due to trying to access a deleted fix store/peratom instance.

15 Sep 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 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:

• TopoTools in VMD must be at least version 1.9 to be compatible with type labels. To update your VMD TopoTools plugin, you can download it from the TopoTools release page on GitHub
• OVITO is going to be compatible with data files containing type labels soon

BACKWARD COMPATIBILITY:

• external LAMMPS code that uses fix STORE will need to be updated
• the update of the mesocnt styles is not backward compatible
• comments in data and data files must have a blank between the last valid input and the comment character '#'
• the mandatory fourth argument (NULL) for fix latte is no longer required. Its function is moved to the coulomb keyword

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:

• Fix mdi/aimd has been renamed to fix mdi/qm
• New pair_modify neigh/trim option defaults to yes
• CG-SDK package has been renamed CG-SPICA, all styles have been renamed accordingly, backward compatibility to the old names is included

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