极端尺度密度泛函理论在双威TaihuLight上用百万核计算数万原子DGDFT
Extreme-Scale Density Functional Theory High Performance Computing of DGDFT for Tens of Thousands of Atoms using Millions of Cores on Sunway TaihuLight
摘要：
高性能计算（HPC）是在现代异构超级计算机上加速Kohn-Sham密度泛函理论（KS-DFT）计算的有力工具。在这里，我们描述了一个大规模的极端规模的并行和便携式实现的不连续伽辽金密度泛函理论（DGDFT）方法在神威太湖之光超级计算机。DGDFT方法利用自洽场迭代过程中实时生成的自适应局部基（ALB）函数求解KS方程组，具有与平面波基组相当的高精度。该方法采用两级并行策略，利用不同类型的数据分布、任务调度和数据通信机制，结合SW26010处理器的主从多线程异构并行特性，在神威太湖之光超级计算机上实现了超大规模HPC KS-DFT计算。我们表明，DGDFT方法可以在Sunway TaihuLight超级计算机上扩展到8，519，680个处理核心（131，072个核心组），用于研究包含数万个碳原子的二维（2D）金属石墨烯系统的电子结构。
英文摘要：
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.
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