Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning

1 May 2020  ·  Weile Jia, Han Wang, Mohan Chen, Denghui Lu, Lin Lin, Roberto Car, Weinan E, Linfeng Zhang ·

For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with thousands of atoms at most. We report that a machine learning-based simulation protocol (Deep Potential Molecular Dynamics), while retaining {\it ab initio} accuracy, can simulate more than 1 nanosecond-long trajectory of over 100 million atoms per day, using a highly optimized code (GPU DeePMD-kit) on the Summit supercomputer. Our code can efficiently scale up to the entire Summit supercomputer, attaining $91$ PFLOPS in double precision ($45.5\%$ of the peak) and {$162$/$275$ PFLOPS in mixed-single/half precision}. The great accomplishment of this work is that it opens the door to simulating unprecedented size and time scales with {\it ab initio} accuracy. It also poses new challenges to the next-generation supercomputer for a better integration of machine learning and physical modeling.

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Computational Physics