PAPRECA - v2.0.0

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 pairstyles. - Tested with new potentials such as reaxFF and MEAM. - Created an autobuild script (./Installation/autobuild/buildPAPRECA.sh) that automatically pulls and builds LAMMPS with fix papreca. Then, builds PAPRECA on top of LAMMPS. See here for more information.

Scientific Software - Peer-reviewed - C++
Published by sntioudis over 1 year ago

PAPRECA - v1.0.3

Fixed installation issues with FFTW library and KSPACE as well as KOKKOS (LAMMPS packages).

• PAPRECA now links to a shared LAMMPS library. This resolves dependency issues (since dependent objects and libraries are already included in the liblammps.so).
• Updated documentation to guide users regarding PAPRECA installation using a shared LAMMPS library.

Scientific Software - Peer-reviewed - C++
Published by sntioudis over 1 year ago

PAPRECA - v1.0.2

• Fixed installation issues when building PAPRECA on top of a LAMMPS executable built with the KSPACE package.

Scientific Software - Peer-reviewed - C++
Published by sntioudis over 1 year ago

PAPRECA - v1.0.1

This is a post-JOSS review release. The release includes:

• Improvements to existing automated tests as well as new tests.
• New examples (e.g., solvents) and corrections to existing examples.
• Improvements to the documentation.

Scientific Software - Peer-reviewed - C++
Published by sntioudis over 1 year ago

PAPRECA - v1.0.0

This is the first version of PAPRECA that can be used for production. Future versions of PAPRECA will be built upon version 1.0.0.

Features

• Can run completely off-lattice pure kinetic Monte Carlo (kMC) or hybrid kinetic Monte Carlo/molecular dynamics (kMC/MD) simulations.
• Supports 5 different atomistic events (i.e., bond-formation, bond-breaking, diffusion hop, adsorption, monoatomic desorption).
• Can calculate and export elemental distributions, film height versus time, execution times, and surface coverage.
• The code is fully parallelized and can be used for runs on multiple processors.
• Uses an input file to facilitate the communication between the end user and PAPRECA (i.e., you do not have to know how to code In C++ to run a simulation in PAPRECA).

Scientific Software - Peer-reviewed - C++
Published by sntioudis over 1 year ago