New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems

In this paper, we address high performance extreme‐scale molecular dynamics (MD) algorithm in the GENESIS software to perform cellular‐scale molecular dynamics (MD) simulations with more than 100,000 CPU cores. It includes (1) the new algorithm of real‐space nonbonded interactions maximizing the per...

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Veröffentlicht in:	Journal of computational chemistry 2021-02, Vol.42 (4), p.231-241
Hauptverfasser:	Jung, Jaewoon, Kobayashi, Chigusa, Kasahara, Kento, Tan, Cheng, Kuroda, Akiyoshi, Minami, Kazuo, Ishiduki, Shigeru, Nishiki, Tatsuo, Inoue, Hikaru, Ishikawa, Yutaka, Feig, Michael, Sugita, Yuji
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms ARM CPU architecture Central processing units Computational Biology - methods CPUs DNA - chemistry fast Fourier transform Fugaku supercomputer Molecular dynamics Molecular Dynamics Simulation parallel input/output setup RNA - chemistry Simulation
Online-Zugang:	Volltext
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