PAPRECA: a parallel hybrid off-lattice kinetic Monte
Carlo/molecular dynamics simulator
Carlo/molecular dynamics simulator
File(s)
Published version
Author(s)
Ntioudis, Stavros
Ewen, James P
Dini, Daniele
Turner, C Heath
Type
Journal Article
Abstract
Kinetic Monte Carlo (kMC) is an atomistic and stochastic simulation technique that captures
the temporal evolution of various systems in materials science, chemistry, physics, biology, and
engineering. Several open-source kMC packages are currently distributed online. Nevertheless,
such implementations are typically lattice-based and are mostly designed to study ordered,
crystalline materials. In this work, we present PArallel PREdefined CAtalog (PAPRECA), an
easy-to-use and completely lattice-free open-source kMC software suitable for simulations on
amorphous materials or systems characterized by a low degree of crystallinity. PAPRECA is a
parallel C++ software using the Message Passing Interface (MPI) protocol and coupled with
the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) (Thompson et al.,
2022) to enable pure kMC runs as well as hybrid kMC/Molecular Dynamics (MD) simulations.
the temporal evolution of various systems in materials science, chemistry, physics, biology, and
engineering. Several open-source kMC packages are currently distributed online. Nevertheless,
such implementations are typically lattice-based and are mostly designed to study ordered,
crystalline materials. In this work, we present PArallel PREdefined CAtalog (PAPRECA), an
easy-to-use and completely lattice-free open-source kMC software suitable for simulations on
amorphous materials or systems characterized by a low degree of crystallinity. PAPRECA is a
parallel C++ software using the Message Passing Interface (MPI) protocol and coupled with
the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) (Thompson et al.,
2022) to enable pure kMC runs as well as hybrid kMC/Molecular Dynamics (MD) simulations.
Date Issued
2024-06-13
Date Acceptance
2024-06-01
Citation
Journal of Open Source Software, 2024, 9 (98)
ISSN
2475-9066
Publisher
Journal of Open Source Software
Journal / Book Title
Journal of Open Source Software
Volume
9
Issue
98
Copyright Statement
Authors of JOSS papers retain copyright.
This work is licensed under a Creative Commons Attribution 4.0 International License.
This work is licensed under a Creative Commons Attribution 4.0 International License.
License URL
Identifier
http://dx.doi.org/10.21105/joss.06714
Publication Status
Published
Article Number
6714
Date Publish Online
2024-06-13