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Num. Meth. Prog., 2012, Volume 13, Issue 1, Pages 37–45 (Mi vmp68)  

This article is cited in 3 scientific papers (total in 3 papers)

Программирование

Ab initio molecular dynamics: application perspectives of multi-CPU and hybrid supercomputers

P. A. Zhilyaev, V. V. Stegailov

Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow

Abstract: A review is presented for the parallelization techniques of the ab initio molecular dynamics based on the electron density functional theory in the plane-wave basis. The requirements for the balance between the computational power of nodes and the supercomputer interconnect are analyzed from the standpoint of maximum efficiency for the computationally demanding problems of warm dense matter physics. An alternative approach is described for parallelizing in the wavelet basis and the advantages of hybrid supercomputers in this case. This work was supported by the Russian Foundation for Basic Research (project 11-01-12131-ofi-m-2011).

Keywords: ab initio calculations; molecular dynamics; parallel computing; supercomputers; conductivity.

Full text: PDF file (571 kB)
UDC: 539.1+537.31
Received: 24.02.2012

Citation: P. A. Zhilyaev, V. V. Stegailov, “Ab initio molecular dynamics: application perspectives of multi-CPU and hybrid supercomputers”, Num. Meth. Prog., 13:1 (2012), 37–45

Citation in format AMSBIB
\Bibitem{ZhiSte12}
\by P. A. Zhilyaev, V.~V.~Stegailov
\paper Ab initio molecular dynamics: application perspectives of multi-CPU and hybrid supercomputers
\jour Num. Meth. Prog.
\yr 2012
\vol 13
\issue 1
\pages 37--45
\mathnet{http://mi.mathnet.ru/vmp68}


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    Citing articles on Google Scholar: Russian citations, English citations
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    This publication is cited in the following articles:
    1. V. V. Stegailov, G. E. Norman, “Problemy razvitiya superkompyuternoi otrasli v Rossii: vzglyad polzovatelya vysokoproizvoditelnykh sistem”, Programmnye sistemy: teoriya i prilozheniya, 5:1 (2014), 111–152  mathnet
    2. A. Yu. Kuksin, A. V. Lankin, I. V. Morozov, G. E. Norman, N. D. Orekhov, V. V. Pisarev, G. S. Smirnov, S. V. Starikov, V. V. Stegailov, A. V. Timofeev, “ZAChEM i KAKIE nuzhny superkompyutery eksaflopsnogo klassa? Predskazatelnoe modelirovanie svoistv i mnogomasshtabnykh protsessov v materialovedenii”, Programmnye sistemy: teoriya i prilozheniya, 5:1 (2014), 191–244  mathnet
    3. G. E. Norman, N. D. Orekhov, V. V. Pisarev, G. S. Smirnov, S. V. Starikov, V. V. Stegailov, A. V. Yanilkin, “Zachem i kakie superkompyutery ekzaflopsnogo klassa nuzhny v estestvennykh naukakh”, Programmnye sistemy: teoriya i prilozheniya, 6:4 (2015), 243–311  mathnet
  • Numerical methods and programming
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