Fernandes Kyle D, Renison C Alicia, Naidoo Kevin J
Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch, 7701, South Africa.
J Comput Chem. 2015 Jul 5;36(18):1399-409. doi: 10.1002/jcc.23936. Epub 2015 May 14.
We present here a set of algorithms that completely rewrites the Hartree-Fock (HF) computations common to many legacy electronic structure packages (such as GAMESS-US, GAMESS-UK, and NWChem) into a massively parallel compute scheme that takes advantage of hardware accelerators such as Graphical Processing Units (GPUs). The HF compute algorithm is core to a library of routines that we name the Quantum Supercharger Library (QSL). We briefly evaluate the QSL's performance and report that it accelerates a HF 6-31G Self-Consistent Field (SCF) computation by up to 20 times for medium sized molecules (such as a buckyball) when compared with mature Central Processing Unit algorithms available in the legacy codes in regular use by researchers. It achieves this acceleration by massive parallelization of the one- and two-electron integrals and optimization of the SCF and Direct Inversion in the Iterative Subspace routines through the use of GPU linear algebra libraries. © 2015 Wiley Periodicals, Inc.
我们在此展示了一组算法，这些算法将许多传统电子结构软件包（如GAMESS-US、GAMESS-UK和NWChem）中常见的哈特里-福克（HF）计算完全重写为一种大规模并行计算方案，该方案利用了诸如图形处理单元（GPU）等硬件加速器。HF计算算法是我们命名为量子增压库（QSL）的一组例程库的核心。我们简要评估了QSL的性能，并报告称，与研究人员经常使用的传统代码中可用的成熟中央处理器算法相比，对于中等大小的分子（如巴基球），它能将HF 6-31G自洽场（SCF）计算加速高达20倍。它通过单电子和双电子积分的大规模并行化以及通过使用GPU线性代数库对SCF和迭代子空间中的直接反演例程进行优化来实现这种加速。© 2015威利期刊公司。
