The analysis of a plane wave pseudopotential density functional theory code on a GPU machine
The analysis of a plane wave pseudopotential density functional theory code on a GPU machine
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GPU机器上平面波赝势密度泛函理论代码的分析
DOI：
10.1016/j.cpc.2012.08.002
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发表时间：
2013-01-01
影响因子：
6.3
通讯作者：
Wang, Lin-Wang
中科院分区：
文献类型：
--
作者：
Jia, Weile;Cao, Zongyan;Wang, Lin-Wang
平面波伪势（PWP）密度泛函理论（DFT）计算是应用最广泛的材料科学模拟方法，而PWP DFT代码可以说是最重要的材料科学代码。我们在多节点GPU机器上实现了一个PWP DFT代码PEtot。从以前的工作开始，我们进一步提高了代码的速度，并且在典型的512原子系统的CPU计算中实现了x13-x22的速度提升。对于CPU集群上这类重要的材料模拟代码，这样的加速比其他类似的工作要高得多。目前的成果是通过(1)将计算完全转移到GPU；(2)采用新的算法减少MPI通信的数据量；(3)使用新的CPU和CPU数值库。我们还提供了不同物理系统和GPU单元数量的计算时间的详细定量分析，这有助于人们了解CPU机器上PWP OFT模拟的挑战和瓶颈。在此基础上，我们列出了机器和库的需求，以便进一步提高PWP DFT计算的性能。(C) 2012 Elsevier B.V.版权所有
Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used material science simulation, and the PWP DFT codes are arguably the most important material science codes. We have implemented a PWP DFT code PEtot on a multi-node GPU machine. Starting from a previous work, we have further improved the speed of the code, and achieved x13-x22 speedups over the CPU calculations for a typical 512 atom system. Such speedups are much higher than other similar works for this important class of material simulation codes on CPU clusters. The current achievement is obtained by (1) moving the calculation fully into the GPU; (2) adopting a new algorithm to reduce the data amount for MPI communication; and (3) using new CPU and CPU numerical libraries. We have also provided a detail quantitative analysis of the computational times for different physical systems and number of GPU units, which helps one to understand the challenges and bottlenecks of the PWP OFT simulations on CPU machines. Based on the analysis, we listed the machine and library requirements in order to further improve the performances of the PWP DFT calculations. (C) 2012 Elsevier B.V. All rights reserved.