論文

査読有り 国際誌
2018年6月1日

A thread-level parallelization of pairwise additive potential and force calculations suitable for current many-core architectures

Journal of Supercomputing
  • Yoshimichi Andoh
  • ,
  • Soichiro Suzuki
  • ,
  • Satoshi Ohshima
  • ,
  • Tatsuya Sakashita
  • ,
  • Masao Ogino
  • ,
  • Takahiro Katagiri
  • ,
  • Noriyuki Yoshii
  • ,
  • Susumu Okazaki

74
開始ページ
2449
終了ページ
2469
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1007/s11227-018-2272-2
出版者・発行元
Springer New York LLC

In molecular dynamics (MD) simulations, calculations of potentials and their derivatives by coordinate, i.e., forces, in a pairwise additive manner such as the Lennard–Jones interactions and a short-range part of the Coulombic interactions form the main part of arithmetic operations. It is essential to achieve high thread-level parallelization efficiency of these pairwise additive calculations of potentials and forces to use current supercomputers with many-core architectures effectively. In this paper, we propose four new thread-level parallelization algorithms for the pairwise additive potential and force calculations. We implement the four codes in a MD calculation code based on the fast multipole method. Performance benchmarks were taken on the FX100 supercomputer and Intel Xeon Phi coprocessor. The code succeeds in achieving high thread-level parallelization efficiency with 32 threads on the FX100 and up to 60 threads on the Xeon Phi.

リンク情報
DOI
https://doi.org/10.1007/s11227-018-2272-2
URL
https://link.springer.com/article/10.1007/s11227-018-2272-2
ID情報
  • DOI : 10.1007/s11227-018-2272-2
  • ISSN : 1573-0484
  • ISSN : 0920-8542
  • SCOPUS ID : 85041903841

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