Труды Института механики им. Р.Р. Мавлютова

ISSN 2542–0380

Электронный научный журнал | Electronic Scientific Journal

Proceedings of the Mavlyutov Institute of Mechanics

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
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).