86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

被引：0
|
作者：
Lu, Denghui [1 ]
Wang, Han [2 ]
Chen, Mohan [1 ]
Lin, Lin [3 ,4 ]
Car, Roberto [5 ]
E, Weinan [5 ]
Jia, Weile [3 ]
Zhang, Linfeng [5 ]
机构：
[1] CAPT, HEDPS, College of Engineering, Peking University, China
[2] Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, China
[3] University of California, Berkeley, United States
[4] Lawrence Berkeley National Laboratory, United States
[5] Princeton University, United States
来源：
Computer Physics Communications | 2021年 / 259卷
关键词：
Molecular dynamics;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [1] 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
    Lu, Denghui
    Wang, Han
    Chen, Mohan
    Lin, Lin
    Car, Roberto
    E, Weinan
    Jia, Weile
    Zhang, Linfeng
    COMPUTER PHYSICS COMMUNICATIONS, 2021, 259
  • [2] Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning
    Jia, Weile
    Wang, Han
    Chen, Mohan
    Lu, Denghui
    Lin, Lin
    Car, Roberto
    Weinan, E.
    Zhang, Linfeng
    PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20), 2020,
  • [3] POSTER: TensorMD: Molecular Dynamics Simulation with Ab Initio Accuracy of 50 Billion Atoms
    Ouyang, Yucheng
    Liu, Yin
    Shang, Honghui
    Chen, Zhenchuan
    Shan, Jiahao
    Cui, Huimin
    Feng, Xiaobing
    Chen, Xin
    Gao, Xingyu
    Wang, Lifang
    Song, Haifeng
    Chen, Xin
    Lin, Rongfen
    Li, Fang
    PROCEEDINGS OF THE 2025 THE 30TH ACM SIGPLAN ANNUAL SYMPOSIUM ON PRINCIPLES AND PRACTICE OF PARALLEL PROGRAMMING, PPOPP 2025, 2025, : 551 - 553
  • [4] Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
    Guo, Zhuoqiang
    Lu, Denghui
    Yan, Yujin
    Hu, Siyu
    Liu, Rongrong
    Tan, Guangming
    Sun, Ninghui
    Jiang, Wanrun
    Liu, Lijun
    Chen, Yixiao
    Zhang, Linfeng
    Chen, Mohan
    Wang, Han
    Jia, Weile
    PPOPP'22: PROCEEDINGS OF THE 27TH ACM SIGPLAN SYMPOSIUM ON PRINCIPLES AND PRACTICE OF PARALLEL PROGRAMMING, 2022, : 205 - 218
  • [5] Ab initio molecular dynamics simulation of the H/InP(100)-water interface
    Gayathri, N
    Izvekov, S
    Voth, GA
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (02): : 872 - 884
  • [6] RLEKF: An Optimizer for Deep Potential with Ab Initio Accuracy
    Hu, Siyu
    Zhang, Wentao
    Sha, Qiuchen
    Pan, Feng
    Wang, Lin-Wang
    Jia, Weile
    Tan, Guangming
    Zhao, Tong
    THIRTY-SEVENTH AAAI CONFERENCE ON ARTIFICIAL INTELLIGENCE, VOL 37 NO 7, 2023, : 7910 - 7918
  • [7] Chemical accuracy obtained in an ab initio molecular dynamics simulation of a fluid by inclusion of a three-body potential
    Kirchner, B
    Ermakova, E
    Solca, J
    Huber, H
    CHEMISTRY-A EUROPEAN JOURNAL, 1998, 4 (03) : 383 - 388
  • [8] Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation
    Vuilleumier, R.
    Sator, N.
    Guillot, B.
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2011, 357 (14) : 2555 - 2561
  • [9] Ab initio molecular dynamics simulation of condensed molecular systems
    Sprik, M
    ELECTRICAL AND RELATED PROPERTIES OF ORGANIC SOLIDS, 1997, 24 : 395 - 401
  • [10] Ab initio molecular dynamics simulation of ionic liquids
    Ghatee, Mohammad Hadi
    Ansari, Younes
    JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (15):
12345