This work presents the development and software implementation of a high-performance framework for molecular dynamics (MD) simulation of metallic nanostructures. A parallel algorithm based on the spatial decomposition method using the Message Passing Interface has been implemented. The embedded atom method (EAM) is used to describe interatomic interactions, optimized through cubic spline interpolation. The work provides detailed descriptions of neighbor list construction algorithms, inter-processor particle exchange mechanisms, as well as the implementation of thermostats and barostats. Algorithm has been used for modelling of nanolayered composite Ni/Cu and results proved good alignment with anticipated behaviour and similar researches.

MD, metalic nanolayered composites, parallelism

Mathematical modelling in actual problems of science and technics