Release including the "fix papreca" command/fix for LAMMPS. This command creates and updates two neighbors lists (a half and a full) to assist with event discovery during the kMC stage. Version 2.0.0 eliminates the need to use hybrid pair_styles with LAMMPS (to force the generation of a half and a full neighbors list). This simplifies significantly both LAMMPS and PAPRECA input files. Furthermore, version 2.0.0 removes any restrictions associated with the choice of interatomic potentials (i.e., any potential can be used regardless of whether it generates a full or a half neighbors list).
To run your PAPRECA simulations with the new version you will need to remove the "neiblists" command from your PAPRECA input file and add the following line in your LAMMPS input file (after creating a simulation box): "fix papreca all papreca". See here for installation instructions.
Minor changes:
- Updates all examples to reflect changes related to the new version.
- Fixed minor bugs associated with non-molecular pair_styles.
- Tested with new potentials such as reaxFF and MEAM.
- Created an autobuild script (./Installation/autobuild/build_PAPRECA.sh) that automatically pulls and builds LAMMPS with fix papreca. Then, builds PAPRECA on top of LAMMPS. See here for more information.