Geodesic
Application of supercomputers for the molecular dynamics simulation of
Numerical methods and programming, Tome 11 (2010) no. 1, pp. 111-116 Cet article a éte moissonné depuis la source Math-Net.Ru

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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.
Keywords: classical molecular dynamics; supercomputer; parallel efficiency; condensed matter. 
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     author = {A. V. Yanilkin and P. A. Zhilyaev and A. Yu. Kuksin and H. E. Norman and V. V. Pisarev and V. V. Stegailov},
     title = {Application of supercomputers for the molecular dynamics simulation of},
     journal = {Numerical methods and programming},
     pages = {111--116},
     year = {2010},
     volume = {11},
     number = {1},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMP_2010_11_1_a12/}
}
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A. V. Yanilkin; P. A. Zhilyaev; A. Yu. Kuksin; H. E. Norman; V. V. Pisarev; V. V. Stegailov. Application of supercomputers for the molecular dynamics simulation of. Numerical methods and programming, Tome 11 (2010) no. 1, pp. 111-116. http://geodesic.mathdoc.fr/item/VMP_2010_11_1_a12/