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. It is almost impossible to simulate such system on a local computer in a sequential manner due to time input, as the experiment may take several months, hence distributed computing is required. The authors have developed a parallel algorithm adapting the existing linear algorithm (legacy application) of calculating the forces of intermolecular interaction for distributed computing at CPU and GPU computing device and implemented in RIS MD-SLAG-MELT. The algorithm is based on CUDA distributed parallel programming technology.
Informacionno-issledovatel'skaya sistema (IIS) «MD-SLAG-MELT», molekulyarnaya dinamika, raspredelennye vychisleniya, parallel'nyy algoritm
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