Public development project of the LAMMPS MD software package
GPL-2.0 License
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Published by akohlmey over 4 years ago
Changes since the release 3 March 2020:
-DCUDPP_OPT=on
(default setting) (Axel Kohlmeyer, Temple U) PR #1918Backward compatibility note:
read_data
will now stop with an error on invalid coordinates or image flag data (instead of using a 0) and on non-zero image flags for z in 2d-systemsPublished by akohlmey over 4 years ago
IMPORTANT NOTE:
This is the last LAMMPS release that does NOT require a C++11 compiler for the core code and CMake version 3.10 or newer. The next patches and stable releases will require a C++11 compatible C++ compiler to compile all of LAMMPS, not just for some of the optional packages. For some older compilers (e.g. GCC 4.8.x on CentOS 7.x) a flag to enable C++11 support may be required (e.g. -std=c++11
or -std=gnu++11
in the case of GCC 4.8.x).
conda
dump_modify
options to embed ITEM: UNITS
and ITEM: TIME
with information about units and accumulated simulation timecosine/squared
, local/density
, mesocnt
wall/reflect/stochastic
, propel/self
, 'npt/cauchy`gyration/shape/chunk
hma
for fast, high-precision computation of certain thermodynamic properties of solidscentroid/stress/atom
for computing per atom stress in a way allowing for more accurate heat flux computations with interactions involving more than two atomsthird_order
command, a companion command to dynamical_matrix
, for computing the third order force tensor from finite differencesratio
and subset
for create_atoms
and similarly new options type/ratio
and type/subset
to the set
commandfix bond/react
fire
cg
and quadratic
), updates to the KOKKOS library, general improvements and bugfixes, more styles ported to KOKKOSsnap
for training SNAP potentialskim_param
for accessing KIM model parameterslj/cut/tip4p/long/gpu
fix rigid
variants to add gravity to rigid objects with overlapping (granular) particlesrerun
and read_dump
with USER-ADIOSfix pour
, fix deposit
, fix evaporate
or create_atoms random
will not match with previous versions of LAMMPS. see PR #1569gjf
keyword for fix langevin
no longer supports the option yes
. Instead you have to use either vhalf
or vfull
fire/old
.Published by akohlmey over 4 years ago
This patch contains only a few updates to the documentation ( PR #1910 ) and a CMake tweak ( PR #1912 ) to make it a stable release.
Published by akohlmey over 4 years ago
This is the second release candidate for the Winter 2019/2020 stable release of LAMMPS.
Changes since the patch release 18 February 2020:
temper
commands in combination with timer timeout
(Stephen Farr, University of Cambridge) PR #1892Backward compatibility note:
Published by akohlmey over 4 years ago
This is a release candidate for the Winter 2019/2020 stable release of LAMMPS.
Changes since the patch release 4 February 2020:
Backward compatibility note:
Published by akohlmey over 4 years ago
Changes since the patch release 24 January 2020:
Backward compatibility notice:
min_style fire
) has been replaced with an improved version. The original implementation remains available as fire/old
.Published by akohlmey over 4 years ago
Changes since the patch release 9 January 2020:
mesocnt
for mesoscopic modeling of (carbon) nanotubes (Philipp Kloza, U Cambridge), PR #1841fix npt/cauchy
for improved handling of variable cells with large deformation (Ronald Miller, Carlton U, Fabio Pavia, and Subrahmanyam Pattamatta, UMN) PR #1096fix propel/self
for self-propelling particles (Stefan Paquay, Brandeis U) PR #1847fix wall/reflect/stochastic
for multiple variants of stochastic reflecting walls (Quy-Dong To, Université Paris Est Marne la Vallée), PR #1691 , PR #1838pppm
and support for using cuFFT or KISSFFT on the GPU with KOKKOS when CUDA is enabled (Stan Moore (SNL), Sam Mish (U.C. Davis)), PR #1520orient
option to fix deposit (Tongtong Shen), PR #1685quit
option to message
command for client/server coupling with the MESSAGE package (Steve Plimption, SNL), PR #1835rerun
and read_dump
(Steve Plimpton, SNL) PR #1829ratio
and subset
for create_atoms
plus type/ratio
and type/subset
for set
to populate an exact ratio or exact number of lattice points of atoms when creating atoms or change the atom type with set. This also includes a significant performance improvement when creating a very large number of atoms with create_atoms
(Jake Gissinger, UC Boulder and Steve Plimpton, SNL), PR #603read_dump
and rerun
to USER-ADIOS package (Norbert Podhorszki, ORNL) PR #1820pair_modify pair special
for styles from the GPU and USER-INTEL package (Axel Kohlmeyer, Temple U) PR #1834Backward compatibility notice:
Published by akohlmey almost 5 years ago
Changes since the patch release 20 November 2019:
No known backward compatibility issues.
Published by akohlmey almost 5 years ago
Changes since the patch release 30 October 2019:
kim_param
to access KIM model parameters, (Yaser Afshar and the OpenKIM team at UMN), PR #1745gyration/shape/chunk
to compute gyration tensor eigenvalues and shape parameters for chunks, (Evangelos Voiatzis, Royal DSM),PR #1739centroid/stress/atom
plus support for collecting the per atom stress in a way that leads to more accurate heat flux computations (Donatas Surblys, Tohoku University), PR #1704, PR #1782conda
(Ryan Elliot, UMN), PR #1768Backward compatibility notice:
Published by akohlmey almost 5 years ago
Changes since patch release 19 September 2019:
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 #1690gjf
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 #1725create_bonds
command (Thomas Farmer, ISIS Neutron and Muon Source), PR #1706max_norm
option to all minimizers and conjugate gradient and L-BFGS minimizers to the SPIN package. (Aleksei Ivanov, U of Iceland, Julien Tranchida, SNL), PR #1598granular
(Jibril B. Coulibaly, Northwestern U), PR #1631run
commands in the same input, (Trung Nguyen, Northwestern U), PR #1735utils::sfread()
and thus enable error reporting on reading restarts, (Axel Kohlmeyer, Temple U/ICTP) PR #1731Backward compatibility notice:
gjf
keyword for the fix langevin
no longer supports yes
as an option. Instead you have to use either vhalf
or vfull
.fix pour
, fix deposit
or fix evaporate
and when using create_atoms random
will not match with previous versions of LAMMPS. see PR #1569Published by akohlmey about 5 years ago
Changes since stable release 7 August 2019:
min_style cg
with quadratic
line search only), (Stan Moore, SNL) PR #1650dump_modify units yes
option to have an 'ITEM: UNITS' entry added at the beginning of LAMMPS native text mode dump files. (Axel Kohlmeyer, Temple U), PR #1672Backward compatibility notice:
We are phasing out support for C++ compilers that do not support the C++11 standard. For older compilers (e.g. GCC 4.8.x) some flag to enable C++11 support may be required (e.g. -std=c++11
or -std=gnu++11
in the case of GCC 4.8.x).
Published by akohlmey about 5 years ago
This is a special edition stable release on occasion of the bi-annual LAMMPS users workshop on August 13-15 2019 in Albuquerque. Below is a list of major changes since the last stable release 5 June 2019:
General changes:
No new packages
Updates for packages:
In addition there are many small bug fixes, corrections for memory leaks, and memory management inconsistencies, and other general improvements.
Backward compatibility notices:
diagonalstyle
keyword will generate an error. Solution is to remove the diagonalstyle keywordPublished by akohlmey about 5 years ago
This patch has a couple of last minute changes and bugfixes included after the 6 August 2019 patch release to make the stable version. It includes the pull requests #1620 and #1622
Published by akohlmey about 5 years ago
This patch has only minor corrections and documentation updates to update the 2 August 2019 patch release to a stable version. In particular:
kim_query
command, Ryan Elliot (UMN) PR #1619Published by akohlmey about 5 years ago
Changes since patch release 19 July 2019:
hybrid/pair
for compute pressure
, Alain Dequidt Julien Devemy (U Clermond-Ferrand) PR #1511gyration/shape
to compute eigenvalues and shape parameters from gyration radius tensor. Evangelos Voyiatzis (Royal DSM), PR #1583momentum
command, Rupert Nash (EPCC), PR #1529timer timeout
to "temper" commands, Axel Kohlmeyer (Temple U) PR #1604Backward compatibility notice:
gpu/direct
was renamed to cuda/aware
Published by akohlmey about 5 years ago
Changes since patch release 18 June 2019:
Backward compatibility notice:
Published by akohlmey over 5 years ago
Changes since patch release 5 June 2019:
logfreq3()
function for another variant of generating logarithmic spaced output, PR #1476 (Vishnu V. Krishnan, Tata Institute of Fundamental Research)memmove()
instead of memcpy()
in some cases where both pointers may be overlapping or identical, PR #1485 (Adrian Diaz, UFL)info variable
command to support "internal" style variables, PR #1504 (Axel Kohlmeyer)Backward compatibility notice:
-SNAP param files that contain the diagonalstyle keyword will generate an error. Solution is to remove the diagonalstyle keyword.
Published by akohlmey over 5 years ago
Here is a list of major changes since the last stable release 12 December 2018:
General changes:
Install.py
scripts in the lib folders to use the argparse moduleNew packages:
Updates for packages:
granular
(Dan S. Bolintineanu, Ishan Srivastava, Jeremy B. Lechman, SNL)In addition there are many small bug fixes, corrections for memory leaks, and memory management inconsistencies and general improvements.
Backward compatibility notices:
atom/swap
, deposit
, and gcmc
had incompatible changes to the restart handling, so those fixes cannot be restarted from restart files written by older versions of LAMMPS. If those fixes are not included or not restarted, restart files should remain backward compatible.rebo
no longer is compatible with the CH.airebo
potential file, but now requires its own potential file CH.rebo
. Tests are added to all AIREBO derived pair styles, that only compatible potential files are read in.Published by akohlmey over 5 years ago
Changes since patch release 31 May 2019:
Published by akohlmey over 5 years ago
Changes since patch release 15 May 2019:
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)BUILD_OMP
) by default with gcc 9.x due to incompatibilities in the OpenMP directive semantics. PR #1483 (Axel Kohlmeyer, Temple U)atom/swap
, deposit
, and gcmc
. Now it is checked that the time step was not reset and the number of total MC attempts and successful MC attempts are restarted, too. PR #1484 (Axel Kohlmeyer, Temple U)pair_style quip
. PR #1479 (Axel Kohlmeyer)eam/alloy/kk
and eam/fs/kk
. PR #1467 (Stan Moore, SNL)examples/README
. PR #1465 (Axel Kohlmeyer, Temple U)Backward compatibility notices:
fix atom/swap
, fix deposit
, or fix gcmc
are not backward compatible due to changes in the processing of restart files for them. You can still restart the simulation, but you cannot correctly restart the fixes from restart files created with older versions of LAMMPS