LAMMPS stable release 31 Mar 2017
·
31453 commits
to develop
since this release
Notable new features in this release are:
- refactoring of the neighbor list construction to be more modular and extensible from packages. active neighbor list modules are reported in the output
- updates, performance improvements and new styles for the
KOKKOS
andUSER-INTEL
packages - bugfixes and refactoring of parts of
AIREBO
andAIREBO-M
addressing some of the occasionally observed instabilities with the LAMMPS implementation - new interface to Multi-Scale Coarse-Graining tools of the Voth group via new
MSCG
package withfix mscg
- new pair styles
lj/charmmfsw/coul/charmmfsh
andlj/charmmfsw/coul/long
and dihedral stylecharmmfsh
for improved compatibility with the CHARMM code using recent versions of the CHARMM force field - several new styles in the
USER-MISC
package - improved compatibility with Python 3 (now only the
PYTHON
package is still Python 2 only), improvements toPyLammps
and its documentation - various updates and performance improvements for
USER-DPD
package - updates and bugfixes to
USER-COLVARS
- new package
USER-CGDNA
for coarse grained DNA simulations - new support for generalized replica exchange (gREM) via
temper/grem
andfix grem
commands - support for treating spherical particles as 2d discs
- improvements for load balancing via recursive bisectioning
- new SNAP potential for tungsten and tungsten/helium systems
- updated version of the bundled
moltemplate
tool - updated tutorial for submitting additions and changes to LAMMPS via GitHub
- improvements to the documentation build tools
- ambiguous hyperlinks in documentation are made unique
- spellchecked documentation and comments
- removed the obsolete
xmovie
software - many little cleanups, bug fixes and removal of dead or obsolete code, including in the tools folder