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Enabling Real World Scale Structural Superlubricity All-Atom Simulation on the Next-Generation Sunway Supercomputer
DescriptionMolecular 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 um^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.
Authors
Event Type
Paper
TimeThursday, 16 November 20234:30pm - 5pm MST
Location301-302-303
Accelerators
Applications
Architecture and Networks
Modeling and Simulation
TP