PAPRECA: A parallel hybrid off-lattice kinetic Monte Carlo/molecular dynamics simulator

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.