Distributed data processing in application to the molecular dynamics simulation of equilibrium state in the gasmetal microsystems

Abstract

 In this paper a software package for distributed processing and visualization of the molecular dynamics simulation is presented. During the creation process the performance issues of the Python programming language were studied, as well as the abilities to avoid them. It was also studied the problem of obtaining and processing distributed data stored on multiple computational nodes. An open-source package for scientific visualization Mayavi2 was chosen as a visualization tool. As a result of application this system to the data obtained from MD simulation of the gas and metal plate interaction we were able to observe in the details the effect of adsorption, which is important for many practical applications.