Summary
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.
Versions
v20240829 :: 0 :: gentoo
- Modified
- License
- GPL-2
- Keywords
- ~amd64 ~x86
- USE flags
- cuda examples extra gzip hip lammps-memalign mpi opencl openmp python test
v20230802-r1 :: 0 :: gentoo
- Modified
- License
- GPL-2
- Keywords
- ~amd64 ~x86
- USE flags
- cuda examples extra gzip hip lammps-memalign mpi opencl openmp python test
v20230802 :: 0 :: gentoo
- Modified
- License
- GPL-2
- Keywords
- amd64 ~x86
- USE flags
- cuda examples gzip hip lammps-memalign mpi opencl python test
USE flags
General
- cuda
- Enable NVIDIA CUDA support (computation on GPU)
- examples
- Install examples, usually source code
- extra
- Additional compute, dump, fix, molecular, pair styles
- gzip
- Compress files with Lempel-Ziv coding (LZ77)
- hip
- Enable hip gpu computing support
- lammps-memalign
- Enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Aliengnment is on 16 byte boundaries.
- mpi
- Add MPI (Message Passing Interface) layer to the apps that support it
- opencl
- Enable OpenCL support (computation on GPU)
- openmp
- Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
- python
- Add optional support/bindings for the Python language
- test
- Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
python_targets
- python3_10
- Build with Python 3.10
- python3_11
- Build with Python 3.11
- python3_12
- Build with Python 3.12
Dependencies
app-arch / gzip : Standard GNU compressor
dev-cpp / eigen : C++ template library for linear algebra
dev-cpp / gtest : Google C++ Testing Framework
dev-lang / python : An interpreted, interactive, object-oriented programming language
dev-libs / libyaml : YAML 1.1 parser and emitter written in C
dev-util / hip : C++ Heterogeneous-Compute Interface for Portability
dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)
media-libs / libpng : Portable Network Graphics library
sci-libs / fftw : Fast C library for the Discrete Fourier Transform
sci-libs / hdf5 : General purpose library and file format for storing scientific data
sci-libs / hipCUB : Wrapper of rocPRIM or CUB for GPU parallel primitives
sci-libs / netcdf : Scientific library and interface for array oriented data access
sci-libs / voro++ : 3D Voronoi cell software library
sys-libs / zlib : Standard (de)compression library
virtual / blas : Virtual for FORTRAN 77 BLAS implementation
virtual / fortran : Virtual for Fortran Compiler
virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation
virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation
Runtime Dependencies
app-arch / gzip : Standard GNU compressor
dev-cpp / eigen : C++ template library for linear algebra
dev-lang / python : An interpreted, interactive, object-oriented programming language
dev-util / hip : C++ Heterogeneous-Compute Interface for Portability
dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)
media-libs / libpng : Portable Network Graphics library
sci-libs / fftw : Fast C library for the Discrete Fourier Transform
sci-libs / hdf5 : General purpose library and file format for storing scientific data
sci-libs / hipCUB : Wrapper of rocPRIM or CUB for GPU parallel primitives
sci-libs / netcdf : Scientific library and interface for array oriented data access
sci-libs / voro++ : 3D Voronoi cell software library
sys-libs / zlib : Standard (de)compression library
virtual / blas : Virtual for FORTRAN 77 BLAS implementation
virtual / fortran : Virtual for Fortran Compiler
virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation
virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation
Change logs
- Repository mirror & CI · gentoo
Merge updates from master - Andrew Ammerlaan · gentoo
sci-physics/lammps: drop 20220217, 20220217-r1, 20220623, 20230328
Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org> - Denis Strizhkin · gentoo
sci-physics/lammps: add 20240829
Signed-off-by: Denis Strizhkin <strdenis02@gmail.com> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Denis Strizhkin · gentoo
sci-physics/lammps: add openmp and extra iuse flags, fix hip configure
Bug: https://bugs.gentoo.org/907713 Signed-off-by: Denis Strizhkin <strdenis02@gmail.com> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Nicolas Bock · gentoo
sci-physics/lammps: Version bump to 20230802
Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Arthur Zamarin · gentoo
sci-physics/lammps: destabilize for ~x86
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Nicolas Bock · gentoo
sci-physics/lammps: Version bump 28Mar2023
Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Nicolas Bock · gentoo
sci-physics/lammps: Version bump to 20220623
Also bump supported Python version to 3.11. Closes: https://bugs.gentoo.org/897240 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Andreas Sturmlechner · gentoo
sci-physics/lammps: drop 20200303-r2
Closes: https://bugs.gentoo.org/886977 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Arthur Zamarin · gentoo
sci-physics/lammps: Stabilize 20220217 amd64, #886977
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org> - Arthur Zamarin · gentoo
sci-physics/lammps: Stabilize 20220217 x86, #886977
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Jakov Smolić · gentoo
sci-physics/lammps: Keyword 20220217 x86, #834867
Signed-off-by: Jakov Smolić <jsmolic@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Andrew Ammerlaan · gentoo
sci-physics/lammps: add version 2022 Feb 17
Closes: https://bugs.gentoo.org/834112 Bug: https://bugs.gentoo.org/763189 Bug: https://bugs.gentoo.org/815085 Bug: https://bugs.gentoo.org/659882 Bug: https://bugs.gentoo.org/830693 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - David Seifert · gentoo
sci-physics/lammps: remove USE=kokkos
Signed-off-by: David Seifert <soap@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Sam James · gentoo
sci-physics/lammps: depend on netcdf subslot
need to be rebuilt when its subslot changes Signed-off-by: Sam James <sam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Arthur Zamarin · gentoo
sci-physics/lammps: enable py3.9, enable py3.10
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
sci-physics/lammps: Remove old
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Sam James · gentoo
sci-physics/lammps: Stabilize 20200303-r1 amd64, #783258
Signed-off-by: Sam James <sam@gentoo.org> - Sam James · gentoo
sci-physics/lammps: Stabilize 20200303-r1 x86, #783258
Signed-off-by: Sam James <sam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Nicolas Bock · gentoo
Update lammps ebuild
- Update EAPI to 7 - Migrate to `cmake` eclass - Add support for Python 3.8 Closes: https://github.com/gentoo/gentoo/pull/20369 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
sci-physics/lammps: Remove old (py3.6)
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Sam James · gentoo
sci-physics/lammps: Stabilize 20200303 amd64, #721420
Signed-off-by: Sam James <sam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Sam James · gentoo
sci-physics/lammps: x86 stable (bug #721420)
Package-Manager: Portage-3.0.1, Repoman-2.3.23 Signed-off-by: Sam James <sam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
sci-physics/lammps: Remove py2.7
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: fix deps
Package-Manager: Portage-2.3.89, Repoman-2.3.20 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: add kokkos support
Package-Manager: Portage-2.3.89, Repoman-2.3.20 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.84, Repoman-2.3.20 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Nicolas Bock · gentoo
sci-physics/lammps: Clean up old versions
Bug: https://bugs.gentoo.org/709012 Package-Manager: Portage-2.3.84, Repoman-2.3.20 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org> Package-Manager: Portage-2.3.84, Repoman-2.3.20 - Repository mirror & CI · gentoo
Merge updates from master - David Seifert · gentoo
sci-physics/lammps: [QA] inherit toolchain-funcs.eclass directly
Package-Manager: Portage-2.3.88, Repoman-2.3.20 Signed-off-by: David Seifert <soap@gentoo.org> - Nicolas Bock · gentoo
sci-physics/lammps: Drop Python 2.7
Bug: https://bugs.gentoo.org/709012 Package-Manager: Portage-2.3.84, Repoman-2.3.20 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
*/*: Clean PYTHON_COMPAT of obsolete impls
Closes: https://github.com/gentoo/gentoo/pull/14246 Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
*/*: [QA] Fix trivial cases of MissingTestRestrict
The result was achieved via the following pipeline: pkgcheck scan -c RestrictTestCheck -R FormatReporter \ --format '{category}/{package}/{package}-{version}.ebuild' | xargs -n32 grep -L RESTRICT | xargs -n32 sed -i -e '/^IUSE=.*test/aRESTRICT="!test? ( test )"' The resulting metadata was compared before and after the change. Few Go ebuilds had to be fixed manually due to implicit RESTRICT=strip added by the eclass. Two ebuilds have to be fixed because of multiline IUSE. Suggested-by: Robin H. Johnson <robbat2@gentoo.org> Closes: https://github.com/gentoo/gentoo/pull/13942 Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.69, Repoman-2.3.16 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.62, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michael Mair-Keimberger · gentoo
sci-physics/lammps: use HTTPS
Signed-off-by: Michael Mair-Keimberger <m.mairkeimberger@gmail.com> Closes: https://github.com/gentoo/gentoo/pull/11893 Signed-off-by: Aaron Bauman <bman@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
*/*: Remove python3_4 PYTHON_COMPAT correctly
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.49, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: build lib in v20180822
Package-Manager: Portage-2.3.40, Repoman-2.3.9 - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.40, Repoman-2.3.9 - Thomas Deutschmann · gentoo
sci-physics/lammps: x86 stable (bug #630444)
Package-Manager: Portage-2.3.31, Repoman-2.3.9 - Aaron Bauman · gentoo
sci-physics/lammps: amd64 stable wrt bug #630444
Bug: https://bugs.gentoo.org/630444 Package-Manager: Portage-2.3.31, Repoman-2.3.9 - Christoph Junghans · gentoo
sci-physics/lammps: version bump (for bug #630444)
Package-Manager: Portage-2.3.24, Repoman-2.3.6 - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.19, Repoman-2.3.6 - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.19, Repoman-2.3.6 - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.19, Repoman-2.3.6 - Nicolas Bock · gentoo
sci-physics/lammps: Include bench subdirectory
Using the `examples` USE flag did not include the `bench` subdirectory, which is needed for some of the examples. Fixes: #637672 Package-Manager: Portage-2.3.13, Repoman-2.3.3 - Christoph Junghans · gentoo
sci-physics/lammps: fix deps (#630700) and rpc incl (#630700)
Package-Manager: Portage-2.3.6, Repoman-2.3.1 - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.6, Repoman-2.3.1 - Michael Palimaka · gentoo
sci-physics/lammps: x86 stable
Package-Manager: Portage-2.3.6, Repoman-2.3.3 - Tobias Klausmann · gentoo
sci-physics/lammps-20170109-r0: amd64 stable
Gentoo-Bug: 625090 - Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.6, Repoman-2.3.1 - Pacho Ramos · gentoo
sci-physics/lammps: Support newer python
Package-Manager: Portage-2.3.6, Repoman-2.3.2 - Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> - T. Malfatti · gentoo
media-libs/portaudio: Version bump - Andrew Savchenko · gentoo
sci-physics/lammps: version bump
Tested with some real wpi jobs, works fine. Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Andrew Savchenko <bircoph@gentoo.org> - Michał Górny · gentoo
global: Drop dead implementations from PYTHON_COMPAT - Nicolas Bock · gentoo
sci-physics/lammps: Fix for gcc-6 (Bug 595728)
Added patch written by Peter Levine <plevine457@gmail.com> Package-Manager: portage-2.3.0 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.3.0 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Nicolas Bock · gentoo
sci-physics/lammps: Cleanup, removing old versions
Package-Manager: portage-2.2.26 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Agostino Sarubbo · gentoo
sci-physics/lammps: x86 stable wrt bug #572100
Package-Manager: portage-2.2.26 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org> - Ian Delaney · gentoo
Merge remote-tracking branch 'remotes/sbraz/pycountry'
Pull request: https://github.com/gentoo/gentoo/pull/721 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Patrice Clement · gentoo
Merge remote-tracking branch 'github/pr/711'. - Agostino Sarubbo · gentoo
sci-physics/lammps: amd64 stable wrt bug #572100
Package-Manager: portage-2.2.26 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org> - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Remove old versions
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Ebuild cleanup
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Add python-3.4 support to latest version.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Simplified convert_month() function.
Suggested by: hasufell@gentoo.org Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Agostino Sarubbo · gentoo
sci-physics/lammps: x86 stable wrt bug #560700
Package-Manager: portage-2.2.20.1 RepoMan-Options: --include-arches="x86" - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Agostino Sarubbo · gentoo
sci-physics/lammps: amd64 stable wrt bug #560700
Package-Manager: portage-2.2.20.1 RepoMan-Options: --include-arches="amd64" - Nicolas Bock · gentoo
sci-physics/lammps: Removing old packages.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Fix broken python3 patch.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Removing old versions.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump. - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Revision bump to address Bug 557208.
Package-Manager: portage-2.2.20.1 - Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Also addressed Bug 557208 and added a default value for memalign. Package-Manager: portage-2.2.20.1 - Robin H. Johnson · gentoo
proj/gentoo: Initial commit
This commit represents a new era for Gentoo: Storing the gentoo-x86 tree in Git, as converted from CVS. This commit is the start of the NEW history. Any historical data is intended to be grafted onto this point. Creation process: 1. Take final CVS checkout snapshot 2. Remove ALL ChangeLog* files 3. Transform all Manifests to thin 4. Remove empty Manifests 5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$ 5.1. Do not touch files with -kb/-ko keyword flags. Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed