Scaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day

Physical phenomena such as chemical reactions, bond breaking, and phase transition require molecular dynamics (MD) simulation with ab initio accuracy ranging from milliseconds to microseconds. However, previous state-of-the-art neural network based MD packages such as DeePMD-kit can only reach 4.7 n...

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Veröffentlicht in:	SC24: International Conference for High Performance Computing, Networking, Storage and Analysis S. 1 - 15
Hauptverfasser:	Li, Jianxiong, Li, Boyang, Guo, Zhuoqiang, Li, Mingzhen, Li, Enji, Liu, Lijun, Yuan, Guojun, Wang, Zhan, Tan, Guangming, Jia, Weile
Format:	Tagungsbericht
Sprache:	Englisch
Veröffentlicht:	IEEE 17.11.2024
Schlagworte:	Accuracy Computational efficiency Computational Science DeePMD-kit Distance measurement High performance computing Kernel LAMMPS Molecular Dynamics Neural networks Optimization Scalability Supercomputers Testing
Online-Zugang:	Volltext
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