Data distributed parallelization of bond-order potential code BOPfox
The use of bond-order potentials (BOPs) represents a powerful method for extracting information about the micro-mechanical properties and transformations of materials, but also providing efficient large-scale simulations. The local sampling of the atomistic structure allows the parallel computation of BOPs simulation in different domains, which will also interact between each other to obtain the energies and forces that act in a given system. Consequently, the initial approach focuses on the implementation of a spatial decomposition with local communications between processes, in order to maximize the scalability of the system while optimizing the memory usage. The main goal will be to define an efficient scenario for BOP simulations, with an optimal exploitation of resources for an execution on current supercomputer systems.