Heterogeneous Hardware Implementation of Molecular Static Method for Modelling of Interatomic Behaviour

Abstract

Heterogeneous hardware architectures and increasing range of their practical applications in recent years influence development of parallel and distributed algorithms. In the paper special attention is put on numerical simulations of interatomic behavior, which are widely used in multiscale algorithms. The algorithms implemented in this work are based on molecular static interactions, applied in simulation of nanostructural defects in metallic materials. Two aspects, i.e. qualitative and quantitative, are analysed within the paper. The first aspect is responsible for reliable simulations of interactions between nano particles on the basis of Lennard-Jones and Sutton-Chen potentials. The quantitative results present comparison of proposed approach performance for different computing devices. The results obtained for both aspects are presented in the paper and discussed in details.