Scalable and Highly SIMD-Vectorized Molecular Dynamics Simulation Involving Multiple Bubble Nuclei
Authors: Hiroshi Watanabe (The University of Tokyo), Satoshi Morita (The University of Tokyo), Hajime Inaoka (RIKEN Advanced Institute for Computational Science), Haruhiko Matsuo (Research Organization for Information Science and Technology), Synge Todo (The University of Tokyo), Nobuyasu Ito (The University of Tokyo)
Abstract: While understanding the behaviors of gas-liquid multiphase systems is important for the field of engineering, the simulation of systems involving multiple bubble nuclei is challenging since (1) the system involves travels, creations and annihilations of phase boundaries, and (2) a huge system is required in order to investigate the interactions between bubbles. We overcame the above difficulties by implementing a scalable molecular dynamics code adopting hybrid parallelism which allows us to perform simulations involving 13.7 billion Lennard-Jones atoms on the full nodes of the K computer. The simulation code is highly tuned to SPARC architecture and 98.8 of arithmetic operations are SIMDized. A performance of 2.44 PFlops representing 23.0 of peak is achieved. We present an unprecedented simulation of cavitation involving multiple bubble nuclei. The detailed behavior of bubbles in the early stage of cavitation is captured for the first time.
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