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

"Application of supercomputers for the molecular dynamics simulation of processes in condensed matter"
Yanilkin A.V., Zhilyaev P.A., Kuxin A.Yu., Norman G.E., Pisarev V.V., Stegailov V.V.

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).

Keywords: classical molecular dynamics, supercomputer, parallel efficiency, condensed matter

Yanilkin A.V. e-mail: aleyanilkin@gmail.com; Zhilyaev P.A. e-mail: peterzhilyaev@gmail.com; Kuxin A.Yu. e-mail: alexey.kuksin@gmail.com; Norman G.E. e-mail: norman@ihed.ras.ru; Pisarev V.V. e-mail: pisarevvv@gmail.com; Stegailov V.V. e-mail: stegailov@gmail.com