Application of supercomputers for the molecular dynamics simulation of processes in condensed matter

Authors

  • A.V. Yanilkin Joint Institute for High Temperatures of RAS (JIHT RAS) https://orcid.org/0000-0002-7457-9911
  • P.A. Zhilyaev Joint Institute for High Temperatures of RAS (JIHT RAS) https://orcid.org/0000-0001-8392-8661
  • A.Yu. Kuxin Joint Institute for High Temperatures of RAS (JIHT RAS)
  • G.E. Norman Joint Institute for High Temperatures of RAS (JIHT RAS)
  • V.V. Pisarev Joint Institute for High Temperatures of RAS (JIHT RAS)
  • V.V. Stegailov Joint Institute for High Temperatures of RAS (JIHT RAS)

Keywords:

classical molecular dynamics, supercomputer, parallel efficiency, condensed matter

Abstract

An application of the classical molecular dynamics method on supercomputers is considered. The parallel efficiency of LAMMPS package is studied for up to 8 000 CPUs on MVS-100k installed at JSCC of RAS. Some recommendations for its efficient usage are proposed. The choice of the number of particles and the choice of computation time are discussed. A set of molecular dynamics models and a number of approaches to the simulation of phase transformations and fracture are given. An analysis of prediction of modeling is carried out on the basis of the comparison between numerical results and experimental data. The paper was prepared on the basis of the authors’ report at the International Conference on Parallel Computing Technologies (PaVT-2010; http://agora.guru.ru/pavt).

Author Biographies

A.V. Yanilkin

P.A. Zhilyaev

A.Yu. Kuxin

G.E. Norman

V.V. Pisarev

V.V. Stegailov

References

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  6. Pisarev V.V., Kuksin A.Yu., Norman G.E., Stegailov V.V., Yanilkin A.V. Microscopic theory and kinetic model of fracture of liquids // Shock Compression of Condensed Matter. Ed. by M.D. Furnish et al. New York: American Institute of Physics, 2009.

Published

25-03-2010

How to Cite

Янилкин А., Жиляев П., Куксин А., Норман Г., Писарев В., Стегайлов В. Application of Supercomputers for the Molecular Dynamics Simulation of Processes in Condensed Matter // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2010. 11. 111-116

Issue

Section

Section 1. Numerical methods and applications