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Proceedings of the Mavlyutov Institute of Mechanics





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Marin D.F. Acceleration of molecular dynamics simulation of multiphase systems on GPU Proceedings of the Mavlyutov Institute of Mechanics. 9 (2012) 2. 76–79.
2012. Vol. 9. Issue 2, Pp. 76–79
URL: http://proc.uimech.org/uim2012.2.053,en
DOI: 10.21662/uim2012.2.053
Acceleration of molecular dynamics simulation of multiphase systems on GPU
Marin D.F.
Center for Micro- and Nanoscale Dynamics of Dispersed Systems, Bashkir State University, Ufa
Mavlyutov Institute of Mechanics, Ufa

Abstract

The paper presents results on acceleration of molecular dynamics simulations with the usage of GPUs. A system of water molecules is considered as an example of polar liquid. The intermolecular interaction is modeled with the usage of Coulomb and truncated Lennard-Jones potentials. Results of computational experiments on acceleration and performance of the developed code are presented.

Работа выполнена при финансовой поддержке РФФИ (проект № 11-08-97016-р_поволжье_а). The work is supported by the Grant of the Ministry of Education and Science of the Russian Federation (11.G34.31.0040).