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Tuning of Density Functional Theory Simulation on Vector Processor System - Plasma Simulator Raijin -

Atsushi M. ITO, Arimichi TAKAYAMA, Osamu WATANABE¹⁾, Vijendra SINGH²⁾, Shubham TYAGI²⁾ and Shashank S. SINGH²⁾

National Institute for Fusion Science, National Institutes of Natural Sciences, 322-6 Oroshi-cho, Toki 509-5292, Japan

1)

NEC Corporation, 5-7-1 Shiba, Minato-ku, Tokyo 108-8001, Japan

2)

NEC Technologies India Private Limited, Plot No. 20 & 21, Sector 135, Nodia, U.P.-201304, India

(Received 29 September 2020 / Accepted 19 October 2020 / Published 19 November 2020)

Abstract

We rapidly report the benchmark of density functional theory simulation on the Plasma Simulator composed of vector processor. The improved OpenMX code on the SX-Aurora TSUBASA of the vector processor achieved performance higher than the Intel Xeon Gold of the scalar processor.

Copyright (c) 2020 The Japan Society of Plasma Science and Nuclear Fusion Research

Keywords

simulation, vectorization, density functional theory

DOI: 10.1585/pfr.15.1203085

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References

• [1] W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
• [2] T. Ozaki and contributors, http://www.openmx-square.org
• [3] T. Ozaki, Phys. Rev. B 67, 155108 (2003).
• [4] T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).