@akohlmey akohlmey released this Oct 10, 2018 · 66 commits to master since this release

Assets 2

Changes since patch release 18 September 2018

  • new USER-PTM package providing the compute ptm/atom command for performing a polyhedral template matching analysis to characterize local structure. PR #1120
  • updates to inter-layer potentials from PR #839. PR #1122
  • Fast-Forward Langevin thermostat fix added to USER-MISC. PR #1137
  • compute pressure/cylinder added to USER-MISC. PR #1131
  • increase visibility of warning for pending removal of REAX and MEAM packages after the next stable release. PR #1128
  • updates to the documentation to make documentation more consistent. remove dead undocumented code and remove documentation for non-existing features. fix some typos. PR #1133, PR #1149, Issue #1141
  • diverse small changes: PR #1132, PR #1143, PR #1146, PR #1150, PR #1151

Backward compatibility: The change in PR #1143 fixes an issue discussed in #1139 which reverses the meaning of the sign of mu in fix atom/swap. Thus behavior is changed significantly. The old, incorrect behavior can be recovered by reversing the sign of mu.

@akohlmey akohlmey released this Sep 19, 2018 · 151 commits to master since this release

Assets 2

Significant changes since patch release 5 September 2018

  • more CMake improvements and bug fixes
  • avoid buffer overflows and segmentation faults through using snprintf() instead of sprintf()
  • new computes stress/mop and stress/mop/profile
  • memory leak fixes in compute sna*/atom
  • documentation improvements and cleanups
  • important bugfix in pair style morse/smooth/linear
  • performance improvement for fix bond/react with brick communication style
  • variable option for compute bond/angle/dihedral local
  • new computes chunk/reduce and chunk/spread/atom

@akohlmey akohlmey released this Sep 19, 2018 · 280 commits to master since this release

Assets 2

Significant changes since patch release 31 August 2018

  • CMake improvements and bug fixes
  • add data duplication option to KOKKOS for more efficient threading with few threads
  • new MESSAGE package for coupling LAMMPS to codes via a client-server message library over MPI or TCP Sockets
  • new kspace style scafacos, which is a wrapper around the ScaFaCoS Coulomb solver library which provides a variety of long-range coulomb solver methods

@akohlmey akohlmey released this Sep 19, 2018 · 394 commits to master since this release

Assets 2

Significant changes since stable release 22 August 2018

  • CMake improvements and bug fixes that didn't make it into the stable release
  • New Axilrod-Teller-Muto potential
  • Avoid many compiler warnings, especially for unused parameters
  • Add support for creating .mobi format e-books of the LAMMPS manual (e.g. for Kindle readers)
  • various updates, link corrections, spelling errors in the manual
  • bundle a minimal man page (adapted from debian) for packaging
Assets 2

Notable new features in this release are:

  • 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, coupled to the usual MD motion of atoms. See details here.
  • New fix bond/react command to enable simulation of one or more complex heuristic reactions that rearrange molecular topology.
  • New USER-BOCS package
  • Fixes memory leaks caused when using the GPU package and OpenCL
  • 3 new registry dependent interlayer potentials
  • dump_modify refresh and delay and maxfiles options
  • new reset_ids command
  • set velocity option
  • Various other small updates and bugfixes