Stable release 7 August 2019
This is a special edition stable release on occasion of the bi-annual LAMMPS users workshop on August 13-15 2019 in Albuquerque. Below is a list of major changes since the last stable release 5 June 2019:
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)
No new packages
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
In addition there are many small bug fixes, corrections for memory leaks, and memory management inconsistencies, and other general improvements.
Backward compatibility notices:
- SNAP parameter files that contain the
diagonalstyle
keyword will generate an error. Solution is to remove the diagonalstyle keyword - changes in the pair_coeff syntax breaks backward compatibility with inputs using USER-CGDNA. pair style oxdna2/stk has been removed and aliased to oxdna/stk
- restart files using bonded hybrid styles from older LAMMPS versions will not be readable
- the KOKKOS package command keyword gpu/direct was renamed to cuda/aware