MD-pipe: A Strong Scaling Enhanced Pipeline Architecture for Ab Initio Accuracy Molecular Dynamics

Ning Kang; Guojun Yuan; Zihan Yan; Beining Zhang; Boyang Li; Zeyu Li; Shuo Wang; Guanglei Chen; Jiayi Rao; Zhan Wang; Weile Jia; Ninghui Sun; Guangming Tan

doi:10.1145/3695053.3731052

ISCA2025顶会

MD-pipe: A Strong Scaling Enhanced Pipeline Architecture for Ab Initio Accuracy Molecular Dynamics

Ning Kang, Guojun Yuan, Zihan Yan, Beining Zhang, Boyang Li, Zeyu Li, Shuo Wang, Guanglei Chen, Jiayi Rao, Zhan Wang, Weile Jia, Ninghui Sun, Guangming Tan

DOI 出版方

2025年份

2被引次数

摘要

Molecular Dynamics (MD) simulations with first-principles accuracy are widely applied in various fields, including materials science and molecular pharmacology.Current research focus on reducing the solution time of ab initio molecular dynamics (AIMD) from both

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