VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron
VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron
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DOI：
10.1016/j.cpc.2012.02.017
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发表时间：
2012-07-01
影响因子：
6.3
通讯作者：
Widom, M.
中科院分区：
文献类型：
--
作者：
Hutchinson, M.;Widom, M.
通用图形处理单元（GPU）为某些类别的高度并行化计算提供高处理速度，例如矩阵运算和傅立叶变换，其位于第一原理电子结构计算的核心。包含精确交换增加了几个数量级的密度泛函理论的成本，激励了GPU的使用。将广泛使用的电子密度函数代码VASP移植到GPU上运行，与传统CPU相比，精确交换的性能提高了5-20倍。我们分析了性能瓶颈，并讨论了将从GPU中受益的问题类别。作为这种实现的能力的说明，我们计算晶格稳定性α-和β-菱面体硼结构利用精确交换。我们的研究结果证实了在低温下的β-菱面体结构的能量偏好，但没有解决α相对于β的稳定性。(C)2012 Elsevier B. V.保留所有权利。
General purpose graphical processing units (GPU's) offer high processing speeds for certain classes of highly parallelizable computations, such as matrix operations and Fourier transforms, that lie at the heart of first-principles electronic structure calculations. Inclusion of exact-exchange increases the cost of density functional theory by orders of magnitude, motivating the use of GPU's. Porting the widely used electronic density functional code VASP to run on a GPU results in a 5-20 fold performance boost of exact-exchange compared with a traditional CPU. We analyze performance bottlenecks and discuss classes of problems that will benefit from the GPU. As an illustration of the capabilities of this implementation, we calculate the lattice stability alpha- and beta-rhombohedral boron structures utilizing exact-exchange. Our results confirm the energetic preference for symmetry-breaking partial occupation of the beta-rhombohedral structure at low temperatures, but does not resolve the stability of alpha relative to beta. (C) 2012 Elsevier B.V. All rights reserved.