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

Authors

  • P.A. Zhilyaev
  • V.V. Stegailov

Keywords:

ab initio calculations
molecular dynamics
parallel computing
supercomputers
conductivity

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 Russian Foundation for Basic Research (project 11-01-12131-ofi-m-2011).

New computational technologies

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Published

2012-04-05

Issue

Vol. 13 (2012): Issue 1.

Section

Section 2. Programming

Author Biographies

P.A. Zhilyaev

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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