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
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- 巻
- 74
- 号
- 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
- ID情報
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- DOI : 10.1007/s11227-018-2272-2
- ISSN : 1573-0484
- ISSN : 0920-8542
- SCOPUS ID : 85041903841