20 Nov 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
New kim_param command to access KIM model parameters, (Yaser Afshar and the OpenKIM team at UMN), PR #1745
New compute gyration/shape/chunk command to compute gyration tensor eigenvalues and shape parameters for chunks, (Evangelos Voiatzis, Royal DSM),PR #1739
New compute centroid/stress/atom command plus support for collecting the per atom stress in a way that leads to more accurate heat flux computations for many-body interactions (Donatas Surblys, Tohoku University), PR #1704, PR #1782
Converted documentation to use *.rst files as source instead of *.txt. Retain *.txt files and tool to convert to *.rst for transition period. Remove legacy documentation tools and makefile targets. (Richard Berger, Temple U and others), PR #1643, PR #1761 , PR #1762 , PR #1765 , PR #1766, PR #1775
30 Oct 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
New third_order command, a companion command to dynamical_matrix, that calculates the third order force constant tensor from finite differences, (Charles Sievers, UC Davis), PR #1690
Add angle and Arrhenius constraints to fix bond/react, (Jake Gissinger, UC Boulder), PR #1697, PR #1713, PR #1734
Support quasi-unique base pairing in USER-CGDNA (Oliver Henrich, U of Strathclyde), PR #1730
Updates to the gjf option in fix langevin to give access to either half-step or full-step velocities, (Charles Sievers, Niels Gronbech-Jensen, UC Davis), PR #1673, PR #1707, PR #1725
Add missing option to add single impropers with the create_bonds command (Thomas Farmer, ISIS Neutron and Muon Source), PR #1706
Add norm max option to all minimizers and conjugate gradient and L-BFGS minimizers to the SPIN package. (Aleksei Ivanov, U of Iceland, Julien Tranchida, SNL), PR #1598
Optimizations for using SNAP with KOKKOS (Stan Moore, SNL and Rahul Gayatri, NERSC), PR #1693
New examples folder UNITS with examples highlighting how to run inputs for the same system with different unit sets and convert output between different them (Steve Plimpton, SNL), PR #1709
19 Sep 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
New pair style cosine/squared, (Eugen Rozic, UCL), PR #1626
New pair style local/density for a generalized density dependent potential, (Tanmoy Sanyal, UCSB), PR #1666
Support for minimization with KOKKOS (min_style cg with quadratic line search only), (Stan Moore, SNL) PR #1650
New compute hma for faster or higher precision computation of certain thermodynamic properties of solids, (A Schultz, A Purohit, D Kofke, U Buffalo), PR #1503
7 Aug 2019
This is a stable release.
Details on what is changed by this patch (compared to the previous stable release) are here and details for all releases are here.
This includes small changes to the previous patch to create a new stable release.
2 Aug 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
Implement native LAMMPS support for KIM simulator models and multiple improvements in the KIM package. Update to KIM API 2.1.x, Ryan Elliot, Ellad Tadmor (UMN) Axel Kohlmeyer (Temple U), PR #1440
New keyword hybrid/pair for compute pressure, Alain Dequidt Julien Devemy (U Clermond-Ferrand) PR #1511
New compute gyration/shape to compute eigenvalues and shape parameters from gyration radius tensor. Evangelos Voyiatzis (Royal DSM), PR #1583
New compute momentum command, Rupert Nash (EPCC), PR #1529
19 Jul 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
Optimized version of SNAP potential in KOKKOS package, Rahul Gayatri (NERSC), Stan Moore (SNL), Aidan Thompson (SNL), Sarah Anderson (Cray), Evan Weinberg (NVIDIA): PR #1571, PR #1540
Refactor handling of nested input file handling and single command execution; this allows to use the include keyword inside of if/then/else and results in the correct order of commands, when LAMMPS commands request reading of include files; limit level of include file nesting, Axel Kohlmeyer (Temple U): PR #1537
Updates for USER-CGDNA package, Oliver Henrich (U Strathclyde): PR #1573
18 Jun 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
Added logfreq3() function for another variant of generating logarithmic spaced output, PR #1476 (Vishnu V. Krishnan, Tata Institute of Fundamental Research)
Added support for building neighbor lists on the GPU with hybrid pair styles containing some '/gpu' styles, PR #1430 (Trung Nguyen, Northwestern U)
5 Jun 2019
This is a stable release.
Details on what is changed by this patch (compared to the previous stable release) are here and details for all releases are here.
This includes small changes to the previous patch to create a new stable release.
31 May 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
More meaningful error messages when a style is not found. Now LAMMPS will report, which package an unrecognized style belongs to, and will also notify if a package has been installed, but the style is missing because it depends on another package, which is not installed. PR #1419 (Axel Kohlmeyer)
Add option to compute coord/atom to restrict the coordination number by allowing only members of a specific group to be counted. PR #1464 (Axel Kohlmeyer, Temple U)
15 May 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
New pair style drip for dihedral-angle-corrected registry-dependent interlayer potential (DRIP): PR #1453 (Mingjian Wen, U Minnesota)
New pair style e3b for adding option to model the E3B water potential: PR #1428 (Steven E. Strong, U Chicago)
Bugfix/refactoring of REBO pair style to correctly implement what is advertised in the documentation for REBO (as opposed to the AIREBO potential). Added consistency check on potential files for AIREBO, REBO, AIREBO-M: PR #986, (Cyril Falvo Université Paris Sud) PR #1452 (Axel Kohlmeyer, Temple U)
Add option to use variable computed time steps for fix print: PR #1449 (Axel Kohlmeyer, Temple U)
30 Apr 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
New fix style electron/stopping for modeling energy loss through interactions high speed atoms with electrons: PR #1399, K. Avchaciov (Tartu U and U Helsinki), Risto Toijala (University of Helsinki), and others
GNEB implementation via a neb/spin command, fix setforce/spin, and various updates and fixes for SPIN package: PR #1421 and PR #1424 (Julien Tranchida, SNL)
New examples, doc updates, and bugfixes for the GRANULAR package: PR #1420 (Dan S. Bolintineanu, SNL)
Bugfix for neighborlist access in selected cases in pair style kim: PR #1413 via PR #1413, Ryan Elliot (UMN)
Support for Plumed 2.5.1 and some bugfixes in Install.py script: PR #1409
Address some 64-bit issues: PR #1405 and PR #1406
29 Mar 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
New generalized granular pair style granular, with more flexible parameter settings: PR #1342 (Dan Bolintineanu, Ishan Srivastava, Jeremy Lechman, SNL)
Use rendezvous protocol instead of ring communication for setup of special neighbors, fix shake clusters, and small rigid bodies. Works much faster for large systems on large processor counts: PR #1384 (Steve Plimption, SNL, Chris Knight, ANL)
Upgrade and bug fix to hyperdynamics commands: PR #1379 (Steve Plimpton, SNL)
New kim_query command and updates to KIM package to conform to version 2.0.2 of the KIM API library: PR #1358, PR #1371, PR #1392 (Axel Kohlmeyer, Temple U, Ryan Elliot, UMN)
Bugfixes and extensions (spin minimizer) to the SPIN package: PR #1355, PR #1372, PR #1380 (Julien Tranchida, SNL)
28 Feb 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
Ryan Elliot (UMinn). Update of the KIM package to use KIM-API v2.0. See PR #1297 and PR #1351.
Norbert Podhorszki (ORNL). New USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library. See PR #1317.
Charles Sievers (UC Davis). New dynamical_matrix command added to the USER-PHONON package, that computes the dynamical matrix from finite differences. See PR #1314.
8 Feb 2019
Details on what is changed by this patch are here and details for all releases are here.
The main purpose of this patch was to remove some altered code which introduced a bug in create_atoms when used with the region option and a rotated lattice. We'll add it back when the bug is fixed.
1 Feb 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
Steven Vandenbrande (Ghent University). New USER-YAFF package for force fields for QuickFF using for modeling MOFs; See PR #1297 and PR #1301.
Andew Jewett, Axel Kohlmeyer (Temple U). Removed moltemplate tool from LAMMPS distro. Up-to-date versions are more readily available from moltemplate.org; See PR #1270.
Evangelos Voyatsis, Agilio Padua, Axel Kohlmeyer (Temple U). Added soft versions of CLASS2 pair style to the USER-FEP package; See PR #1302.
Lars Pastewka (University of Freiburg). Added support for writing data of computes and fixes with arbitrary number of columns to NetCDF format dump files; See PR #1303.
4 Jan 2019
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
Ability to read dump files in parallel via the read_dump and rerun commands. See PR #1179.
Zbigniew Kozioł (National Center for Nuclear Research, Otwock-Świerk, Poland). New pair_style lebedeva/z command for an interlayer potential. See PR #1230.
Old versions of the MEAM and ReaxFF pair styles have been removed. See PR #1254.
Jake Gissinger (U Colorado). Added option to delete atoms with fix bond/react. See PR #1239.
Aidan Thompson (Sandia). Issues with incorrect volume fluctuations for some modes of Nose-Hoover barostat fixes have been resolved. They were due to inconsistencies with how the barostat was thermostatted depending on the number of degrees of freedom for the barostat. See PR #1259.