Enabling Real World Scale Structural Superlubricity All-Atom Simulation on the Next-Generation Sunway Supercomputer

Molecular dynamics (MD) simulation can provide an affordable way for inspecting microscopic phenomena, which is a powerful complement to real-world experiments. But the spatial scale of MD simulations is usually magnitudes smaller than experiment systems. In this paper, we present our work, redesign...

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Bibliographic Details
Published in:International Conference for High Performance Computing, Networking, Storage and Analysis (Online) pp. 1 - 14
Main Authors: Duan, Xiaohui, Wang, Jin, Gao, Ping, Ma, Ming, Gan, Lin, Liu, Xin, Fu, Haohuan, Xue, Wei, Chen, Dexun, Yang, Guangwen, Liu, Weiguo
Format: Conference Proceeding
Language:English
Published: ACM 11.11.2023
Subjects:
Atoms
Force
High performance computing
Layered Materials Force Field
Memory management
Microscopy
Molecular Dynamics
Next generation networking
Structural Superlubricity
Sunway Supercomputer
Supercomputers
ISSN:2167-4337
Online Access:Get full text
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Summary:Molecular dynamics (MD) simulation can provide an affordable way for inspecting microscopic phenomena, which is a powerful complement to real-world experiments. But the spatial scale of MD simulations is usually magnitudes smaller than experiment systems. In this paper, we present our work, redesigning the widely used inter-layer potential in structural superlubricity. By carrying out a specialized neighbor list for inter-layer potential computation, the total memory access amount is reduced significantly. Besides, a simple but efficient vectorization strategy is implemented based on the new neighbor list. In the extreme case, our work can scale to 38 million cores to achieve a sustainable performance of 61 PFLOPS, enabling a simulation of a superlubricity system of 32\ \mu m^{2} with 7.2 billion atoms at 4.75\ ns/day , which is 11,834 times of reported largest scale simulation in superlubricity systems in contact area and almost ten times faster in time-to-solution. Furthermore, we have done a simulation at 9\ \mu m^{2} which results in consistency with real-world experiments and verified some theoretical predictions in the mesoscopic scale.
ISSN:2167-4337
DOI:10.1145/3581784.3613210