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

Abstract

We present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation with ab initio accuracy. Our tests show that for a water system of atoms, the GPU version can be 7 times faster than the CPU version under the same power consumption. The code can scale up to the entire Summit supercomputer. For a copper system of atoms, the code can perform one nanosecond MD simulation per day, reaching a peak performance of 86 PFLOPS (43% of the peak). Such unprecedented ability to perform MD simulation with ab initio accuracy opens up the possibility of studying many important issues in materials and molecules, such as heterogeneous catalysis, electrochemical cells, irradiation damage, crack propagation, and biochemical reactions.