Accelerate MMEwald on a New Generation of Sunway Supercomputer

Workshop:HiPar21: 2nd Workshop on Hierarchical Parallelism for Exascale Computing

Authors: Mingchuan Wu, Yangjun Wu, and Honghui Shang (Institute of Computing Technology, Chinese Academy of Sciences; Chinese Academy of Sciences); Ying Liu (Institute of Computing Technology, Chinese Academy of Sciences); and Huimin Cui and Xiaobing Feng (Institute of Computing Technology, Chinese Academy of Sciences; Chinese Academy of Sciences)

Abstract: The Poisson solver for the calculation of the electrostatic potential is an essential primitive in quantum mechanics calculations. In this paper, we adopt the Ewald method and propose a highly-optimized and scalable framework for Poisson solver, MMEwald, on the new generation Sunway supercomputer, capable of utilizing the collection of 390-core accelerators it is equipped with. The MMEwald is based on a grid adapted cut-plane approach to partition the points into batches and distribute the batch to the processors. Furthermore, we propose a set of architecture-specific optimizations to efficiently utilize the memory bandwidth and computation capacity of the supercomputer.

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