Dynamical space partitioning for acceleration of parallelized lattice kinetic Monte Carlo simulations

T. Nishimatsu, A. Payet, Byounghak Lee, Yasuyuki Kayama, Kiyoshi Ishikawa, Alexander Schmidt, I. Jang, Dae Sin Kim
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Abstract

A new dynamical space partitioning method is presented in a parallelized lattice kinetic Monte Carlo (kMC) simulator to overcome the loss of parallel efficiency found in other parallelized kMC simulators. The dynamical partitioning of the simulation cell allows better load balancing through all threads hence reducing time consuming events during the simulation. The new method is evaluated against both hypothetical and real cases. In both cases, minimal differences between serial and parallelized simulations are found. In real cases, other code optimizations may be needed to further improve the parallel efficiency.
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并行点阵动力学蒙特卡罗模拟加速的动态空间划分
针对并行化晶格动力学蒙特卡罗(kMC)模拟器存在的并行效率损失问题,提出了一种新的并行化晶格动力学蒙特卡罗(kMC)模拟器的动态空间划分方法。模拟单元的动态分区允许通过所有线程实现更好的负载平衡,从而减少模拟期间的耗时事件。根据假设和实际情况对新方法进行了评估。在这两种情况下,发现串行和并行模拟之间的差异很小。在实际情况下,可能需要其他代码优化来进一步提高并行效率。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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