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The purpose of current work was twofold: to compare efficiencies of several different MD algorithms in case of their implementations on CUDA capable GPU and to study effects accompanying a coating process of contaminated copper substrate using CUDA based program. In this paper, we have discussed various aspects of CUDA technology implementation by using the real problem of molecular dynamic simulations as an example. The created CUDA based program allowed us to perform the detailed studies of the physical processes accompanying copper cluster collision with the copper substrate having one-atom layer of carbon in its top surface. It has been defined that the coating cannot be observed if the falling cluster has initial velocity lower than the critical value. Furthermore, the correlation between critical initial velocity and critical value of the angle of incidence of the copper cluster has also been observed. The comparison between execution time of CUDA MD program and MPI program based on one-dimensional parallelization with dynamic load balancing has been performed in the current work.

Предложена математическая модель процесса легирования поверхности металла с помощью импульсного лазерного излучения, в которой учитывается зависимость температурного градиента поверхностного натяжения от концентрации поверхностно-активного вещества в расплаве и температуры разогрева. Проведено численное моделирование, результаты которого выявили развитие многовихревых течений, способствующих проникновению легирующего материала в глубину расплава.