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

Authors

  • A.V. Yanilkin
  • P.A. Zhilyaev
  • A.Yu. Kuxin
  • G.E. Norman
  • V.V. Pisarev
  • V.V. Stegailov

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).

New computational technologies

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Published

2010-03-25

Issue

Vol. 11 (2010): Issue 1.

Section

Section 1. Numerical methods and applications

Author Biographies

A.V. Yanilkin

Joint Institute for High Temperatures of RAS (JIHT RAS)
• Researcher

P.A. Zhilyaev

Joint Institute for High Temperatures of RAS (JIHT RAS)
• Junior Researcher

A.Yu. Kuxin

Joint Institute for High Temperatures of RAS (JIHT RAS)
• Senior Researcher

G.E. Norman

Joint Institute for High Temperatures of RAS (JIHT RAS)
• Head of Department

V.V. Pisarev

Joint Institute for High Temperatures of RAS (JIHT RAS)
• Junior Researcher

V.V. Stegailov

Joint Institute for High Temperatures of RAS (JIHT RAS)
• Head of Laboratory

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