论文标题
HONPAS包中混合密度功能计算的动态平行分布算法
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
论文作者
论文摘要
这项工作为基于真实空间NAO2GTO框架的Hartree-Fock Exchange〜（HFX）计算提供了动态并行分配方案。最耗时的电子排斥积分〜（ERIS）计算与2级主人工人动态平行方案完全平衡，密度矩阵和HFX矩阵都以稀疏格式存储，网络通信时间仅通过传达批次ERIS和最终的跨度Matrix sh hfx hfx sh hfx sh hfx of the bf the the网络通信时间才能最小化。该动态可扩展分布式算法的性能已通过在天台海2超级计算机上进行的大规模混合密度功能计算的几个示例，包括具有多个维度的分子和固态系统，并说明了良好的可伸缩性。
This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals~(ERIs) calculation is perfectly load-balanced with 2-level master-worker dynamic parallel scheme, the density matrix and the HFX matrix are both stored in the sparse format, the network communication time is minimized via only communicating the index of the batched ERIs and the final sparse matrix form of the HFX matrix. The performance of this dynamic scalable distributed algorithm has been demonstrated by several examples of large scale hybrid density-functional calculations on Tianhe-2 supercomputers, including both molecular and solid states systems with multiple dimensions, and illustrates good scalability.
