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lammps-20200303-1.3 RPM for armv6hl

From OpenSuSE Ports Tumbleweed for armv6hl

Name: lammps Distribution: openSUSE Tumbleweed
Version: 20200303 Vendor: openSUSE
Release: 1.3 Build date: Sun May 31 19:05:37 2020
Group: Productivity/Scientific/Chemistry Build host: armbuild01
Size: 126273 Source RPM: lammps-20200303-1.3.src.rpm
Summary: Molecular Dynamics Simulator
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.




GPL-2.0-only AND GPL-3.0-or-later


* Wed Mar 04 2020 Christoph Junghans <>
  - bump versoin to 20200303 (stable)
    * General changes
    * The documentation file format has been changed from the custom txt2html markup to using reStructuredText (rst).
    * Many file read operations are now monitored for read errors and thus allowing to detect damaged or incomplete files like potential parameter files and restart files
    * Updates and improvements to the CMake build system to more closely match all the functionality provided by the conventional make based build system
    * Support for threaded FFTs from FFTW and MKL, support for cuFFT and KISSFFT on the GPU with KOKKOS
    * Expose neighbor lists to the library interface and the Python wrapper
    * Documentation of installing LAMMPS via conda
    * Many small improvements or bugfixes
    * Updates and new commands or styles
    * new dump_modify options to embed ITEM: UNITS and ITEM: TIME with information about units and accumulated simulation time
    * new pair styles cosine/squared, local/density, mesocnt
    * new fix styles wall/reflect/stochastic, propel/self, 'npt/cauchy`
    * new compute gyration/shape/chunk
    * new compute hma for fast, high-precision computation of certain thermodynamic properties of solids
    * new compute style centroid/stress/atom for computing per atom stress in a way allowing for more accurate heat flux computations with interactions involving more than two atoms
    * new third_order command, a companion command to dynamical_matrix, for computing the third order force tensor from finite differences
    * new options ratio and subset for create_atoms and similarly new options type/ratio and type/subset to the set command
    * new tool for post-processing parallel tempering trajectories
    * multiple updates, bugfixes, and improvements to fix bond/react
    * improved implementation of minimization style fire
    * support to run NWChem along with LAMMPS in client/server mode
    * Updates for packages
    * KOKKOS now supports minimization (limited to minimization styles cg and quadratic), updates to the KOKKOS library, general improvements and bugfixes, more styles ported to KOKKOS
    * several new SNAP potentials
    * tweaks to USER-INTEL to compile correctly with too aggressively optimizing compilers, corrections and improvements
    * bugfixes and improvements for the GRANULAR package
    * several new SNAP potentials and a new compute snap for training SNAP potentials
    * bugfixes and improvements to the KIM package, new command kim_param for accessing KIM model parameters
    * updates to the USER-COLVARS package with updates to the included Lepton library
    * updates to the USER-PLUMED package with bugfixes and support for recent releases
    * updates to the USER-CGDNA package including a new coarse grained RNA model (oxRNA2)
    * improvements and updates to the SPIN package, L-BFGS minimizer added
    * updates, extensions, and improvements to the USER-MEAMC package
    * memory leaks fixed when using styles from the GPU with multiple run commands, new pair style lj/cut/tip4p/long/gpu
    * updates to fix rigid variants to add gravity to rigid objects with overlapping (granular) particles
    * support for rerun and read_dump with USER-ADIOS
    * Backward compatibility notices
    * building the USER-COLVARS package with all features enabled now requires a C++-11 compatible compiler
    * due to changes in the random number generator initialization, results when using fix pour, fix deposit, fix evaporate or create_atoms random will not match with previous versions of LAMMPS. see PR #1569
    * the gjf keyword for fix langevin no longer supports the option yes. Instead you have to use either vhalf or vfull
    * the FIRE minimizer has been replaced with an improved implementation. The previous implementation is available as fire/old.
    * new documentation has to be written in reStructuredText format
* Fri Nov 01 2019 Christoph Junghans <>
  - generify used mpi version
* Thu Aug 15 2019 Christoph Junghans <>
  - bump versoin to 20190807 (stable)
    * General changes:
    * further tweaks, refactoring, and improvements to building LAMMPS with CMake
    * refactoring of header file handling for improved consistency and removal of cross dependencies
    * refactoring of include keyword processing to lift some limitations and to enable KIM simulator models (see below)
    * Updates for packages:
    * major update of the KIM package to use KIM-API v2.1.x with support for Simulator models and new commands to generate variables for transparent unit conversion in input files
    * optimizations and corrections to the KOKKOS packages, especially when used with CUDA, update of KOKKOS library included in LAMMPS to version 2.9.0
    * updates and bugfixes of the USER-COLVARS package bringing it up to version 2019-08-05
    * new PPPM and Ewald solvers for electric dipoles and nuclear spins
    * optimizations and improvements to pair style and computes in the SNAP package
    * updates, bugfixes and portability improvements for USER-PLUMED package (supports plumed 2.5.2)
    * update to USER-CGDNA package in preparation of supporting an RNA coarse grain force field
    * new keyword hybrid/pair for compute pressure
    * new compute gyration/shape to compute eigenvalues and shape parameters from gyration radius tensor
    * new compute momentum command
* Thu Jun 06 2019 Christoph Junghans <>
  - bump version to 20190605 (stable)
    * General changes:
      + further tweaks and improvements to building LAMMPS with CMake.
      + improved error messages
      + refactoring of scripts in the lib folders to use the argparse module
    + better checking for style compatibility with suffixed styles
    * New packages:
    + USER-YAFF providing styles for force fields using QuickFF used for simulation of MOFs
    + USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library
    * Updates for packages:
    + consolidation of "soft" pair styles in USER-FEP package and addition of CLASS2 pair style variants.
    + KOKKOS package bugfixes and enhancements (Stan Moore, SNL)
    + new generalized pair style granular (Dan S. Bolintineanu, Ishan Srivastava, Jeremy B. Lechman, SNL)
    + new pair style drip for dihedral-angle-corrected registry-dependent interlayer potential (DRIP)
    + new pair style e3b for adding option to model the E3B water potential (Steven E. Strong, U Chicago)
    + new fix style electron/stopping for modeling energy loss through interactions high speed atoms with electrons
    + update to USER-COLVARS package to version 2019-04-26
    + update of the KIM package to use KIM-API v2.0 (Ryan Elliot, UMN)
    + update to USER-INTEL package to enable use of the package with -DLAMMPS_BIGBIG
    + update to USER-PTM package. examples added, license info updated, documentation updates (Peter Larsen, MIT)
    + updates and additions to the SPIN package (Julien Tranchida, SNL)
    + updates to hyper-dynamics support (Steve Plimpton, SNL)
    + updates, improvements, and bugfixes to fix bond/react (Jake Gissinger, U Colorado)
    + bugfix/refactoring of REBO pair style to correctly implement what is advertised in the documentation.
  - enable support for kim through kim-api package
* Tue Dec 11 2018 Christoph Junghans <>
  - bump version to 20181212 (stable)
    * general:
      + major improvements to building LAMMPS with CMake.
      + significant consolidation and improved consistency of the manual after the refactoring for the last stable release
      + reduced risk of memory/buffer overflows by replacing most uses of sprintf() by snprintf()
    * new packages
      + USER-PLUMED package with a native interface (no more patching)
      + USER-SDPD package for smoothed dissipative particle dynamics (SDPD)
      + USER-PTM package for polyhedral template matching analysis to characterize local structure
      + new kspace style scafacos, which interfaces to the ScaFaCoS library of long-range coulomb solvers.
    * updates for packages:
      + USER-COLVARS: updates and bugfixes
      + REPLICA: added support for (local and global) hyperdynamics
      + KOKKOS: updated Kokkos library, added several KOKKOS versions of styles from the GRANULAR package
      + USER-INTEL: updates, bugfixes and improved support for using
      + USER-MISC: new styles, compute pressure/cylinder, fix ffl (fast forward langevin), bugfixes and improvements
      + Many small bugfixes, corrections for memory leaks and memory management inconsistencies and general improvements.
    * Backward compatibility notices:
      + the command line flags -restart and -r are no longer available.
      + the naming conventions for the group name of groups maintained by fix bond/react have changed.
      + pair styles in the USER-SPH package no longer support Pair::single().
      + the meaning of the sign of mu in fix atom/swap has been reversed to be consistent with usual conventions.
      + the default installation prefix for CMake based compilation has been changed from /usr/local to $HOME/.local
* Wed Aug 22 2018
  - bump version to 20180822 (stable)
    * New CMake option for building LAMMPS and all of its packages, as an alternative to traditional make
    * Restructured documentation
    * DEM polygonal and polyhedron particles
    * new compute entropy/atom command
    * New SPIN package for modeling the dynamics of magnetic atomic spins
    * New fix bond/react command to enable simulation of one or more complex heuristic reactions
    * New USER-BOCS package
    * Fixes memory leaks caused when using the GPU package and OpenCL
    * Various other small updates and bugfixes
  - drop 858.patch - merged upstream
* Wed Mar 28 2018
  - bump version to 20180316 (stable)
  - many little bugfxes:
    * A potentially harmful bug was found and fixed in the pair_style reax/c command
  - Added 858.patch to fix return value on ppc64
* Thu Mar 08 2018
  - bump version to 20180308
  - many little bugfxes:
    * Various small changes and bug fixes in preparation for a new stable version release
* Mon Mar 05 2018
  - bump version to 20180222
  - many little bugfxes:
    * added a pair lj/cut/coul/wolf command to enable Wolf treatment of Coulombic
    * added a new USER-MOFFF package which is an implementation of the MOF-FF (MOF force field)
    * added a new pair_style ufm command
* Sat Jan 27 2018
  - bump version 20180117
  - many little bugfxes:
    * new pair yukawa/kk command
    * new fix python/move command for time integration in Python
    * new pair extep command
    * tools/doxygen directory to build a Doxygen style call graph and API lists for LAMMPS
    * new pair snap/kk and pair zbl/kk commands
    * update of Kokkos library
    * improvements to pair reax/c command
    * new info coeffs command option
    * much faster replicate command for large systems when using many processors
    * improved setup performance for large systems on many processors with molecules and pppm
    * more informative error messages when evaluating variables
  - dropped 30b482975a6a29db2265b44c4f27d6293eacb72f.patch, got merged
* Fri Jan 19 2018
  - fix python install for openSUSE Factory



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Fabrice Bellet, Tue Oct 12 23:41:34 2021