@akohlmey akohlmey released this Dec 11, 2018 · 148 commits to master since this release

Assets 2

Here are a list of the major changes since the last stable release 22 August 2018:

general:

  • major improvements to building LAMMPS with CMake. Almost all functionality of the conventional build is available and some build features now exist only with CMake builds
  • significant consolidation and improved consistency of the manual after the refactoring for the last stable release, option to build a .mobi version (for Kindle readers) of the manual from .epub files (many other e-book readers but not Kindle). The manual checks out clean when running make spelling in the doc folder. from now on, all new contributions to LAMMPS will be automatically spellchecked before inclusion.
  • 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) for more options to do free energy calculations beyond existing features in LAMMPS. Similar to the colvars library of USER-COLVARS, the Plumed2 library interfaced by USER-PLUMED is supported by multiple MD codes.
  • 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, support for data duplication when using threading (more efficient with few threads)/
  • USER-INTEL: updates, bugfixes and improved support for using
  • USER-MISC: new styles, compute pressure/cylinder, fix ffl (fast forward langevin), bugfixes and improvements to fix bond/react, compute stress/mop and compute stress/mop/profile using the method of planes, Axilrod-Teller-Muto potential (pair_style atm)

Many small bugfixes, corrections for memory leaks and memory management inconsistencies and general improvements.

IMPORTANT NOTE: this is going to be the last LAMMPS version containing the REAX and MEAM packages. They have been essentially unmaintained and thus deprecated for a long time and are superseded by the USER-REAXC (with accelerator support in KOKKOS and USER-OMP) and the USER-MEAMC package.

Backward compatibility notices:

  • the command line flags -restart and -r are no longer available. They have been replaced by -restart2data and -r2data, respectively.
  • the naming conventions for the group name of groups maintained by fix bond/react have changed. Documentation and examples have been updated accordingly.
  • pair styles in the USER-SPH package no longer support Pair::single(). The existing functions reported always energy and forces 0, and thus have been removed.
  • the meaning of the sign of mu in fix atom/swap has been reversed to be consistent with usual conventions. Thus behavior is changed significantly. The old, incorrect behavior can be recovered by reversing the sign of mu.
  • the default installation prefix for CMake based compilation has been changed from /usr/local to $HOME/.local, so that people can safely do make install with default settings and without root access or sudo.