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

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 the GPU version is 7 times faster than the CPU version with the same power consumption. The code can scale up to the entire Summit supercomputer. For a copper system of 113, 246, 208 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.Comment: 29 pages, 11 figure

Direct NN-body code on low-power embedded ARM GPUs

This work arises on the environment of the ExaNeSt project aiming at design and development of an exascale ready supercomputer with low energy consumption profile but able to support the most demanding scientific and technical applications. The ExaNeSt compute unit consists of densely-packed low-power 64-bit ARM processors, embedded within Xilinx FPGA SoCs. SoC boards are heterogeneous architecture where computing power is supplied both by CPUs and GPUs, and are emerging as a possible low-power and low-cost alternative to clusters based on traditional CPUs. A state-of-the-art direct $N$-body code suitable for astrophysical simulations has been re-engineered in order to exploit SoC heterogeneous platforms based on ARM CPUs and embedded GPUs. Performance tests show that embedded GPUs can be effectively used to accelerate real-life scientific calculations, and that are promising also because of their energy efficiency, which is a crucial design in future exascale platforms.Comment: 16 pages, 7 figures, 1 table, accepted for publication in the Computing Conference 2019 proceeding