Developing parallel algorithm for research and information system of MD-Slag-Melt based on CUDA technology

Development of new materials with predetermined properties is a priority trend in modern science. Here computer modeling (CM), including molecular dynamics method allowing us to determine a set of properties (structural, thermodynamic and transport) and study the relationship of nanostructure and physical-chemical properties, are widely applied. Computer modeling is ensured through the development of automated information systems (AIS) aimed at expanding research boundaries, optimizing and accelerating scientific work. Research and Information System of «Slag Melt» (RIS MD-SLAG-MELT) is a perfect example of such automated systems [1]. RIS's data domain supposes that without using distributed computing it is currently possible to calculate group behavior of the systems containing tens of thousands of particles at most. However, certain tasks of describing nanoscale three-dimensional clusters require increasing the dimensions of the model system to millions of particles...