论文标题
极端尺度密度功能理论的高性能计算DGDFT的高性能计算数千原子使用Sunway Taihulight上的数百万个原子
Extreme-Scale Density Functional Theory High Performance Computing of DGDFT for Tens of Thousands of Atoms using Millions of Cores on Sunway TaihuLight
论文作者
论文摘要
高性能计算（HPC）是加速现代异质超级计算机的Kohn-Sham密度功能理论（KS-DFT）计算的强大工具。在这里，我们描述了在Sunway Taihulight超级计算机上的不连续的Galerkin密度功能理论（DGDFT）方法的极端平行和便携式实现。 DGDFT方法使用自适应局部基础（ALB）函数在自洽场（SCF）迭代期间生成的函数来求解与平面波基集合的高精度相当的KS方程。特别是，DGDFT方法采用了两级并行化策略，该策略利用了不同类型的数据分发，任务调度和数据通信方案，并与SW26010处理器的主奴隶多线程多素质并行性的特征相结合，导致了极端刻度的HPC KS-DFT，从而在Sunway the Sunway Taiway Taiway Taiiaihulight Suppercomerights the Sumlaway HPC KS-DFT conders产生。我们表明，DGDFT方法可以在Sunway Taihulight超级计算机上扩展高达8,519,680个处理核心（131,072个核心组），用于研究含有数十万个碳原子的二维（2D）金属石墨烯系统的电子结构。
High performance computing (HPC) is a powerful tool to accelerate the Kohn-Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we describe a massively extreme-scale parallel and portable implementation of discontinuous Galerkin density functional theory (DGDFT) method on the Sunway TaihuLight supercomputer. The DGDFT method uses the adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field (SCF) iteration to solve the KS equations with the high precision comparable to that of plane-wave basis set. In particular, the DGDFT method adopts a two-level parallelization strategy that makes use of different types of data distribution, task scheduling, and data communication schemes, and combines with the feature of master-slave multi-thread heterogeneous parallelism of SW26010 processor, resulting in extreme-scale HPC KS-DFT calculations on the Sunway TaihuLight supercomputer. We show that the DGDFT method can scale up to 8,519,680 processing cores (131,072 core groups) on the Sunway TaihuLight supercomputer for investigating the electronic structures of two-dimensional (2D) metallic graphene systems containing tens of thousands of carbon atoms.
