Wilkinson Karl A, Sherwood Paul, Guest Martyn F, Naidoo Kevin J
Scientific Computing Research Unit, and Department of Chemistry, University of Cape Town, Rondebosch, 7701, Cape Town, South Africa.
J Comput Chem. 2011 Jul 30;32(10):2313-8. doi: 10.1002/jcc.21815. Epub 2011 May 3.
The approach used to calculate the two-electron integral by many electronic structure packages including generalized atomic and molecular electronic structure system-UK has been designed for CPU-based compute units. We redesigned the two-electron compute algorithm for acceleration on a graphical processing unit (GPU). We report the acceleration strategy and illustrate it on the (ss|ss) type integrals. This strategy is general for Fortran-based codes and uses the Accelerator compiler from Portland Group International and GPU-based accelerators from Nvidia. The evaluation of (ss|ss) type integrals within calculations using Hartree Fock ab initio methods and density functional theory are accelerated by single and quad GPU hardware systems by factors of 43 and 153, respectively. The overall speedup for a single self consistent field cycle is at least a factor of eight times faster on a single GPU compared with that of a single CPU.
包括通用原子和分子电子结构系统-英国（GAMESS-UK）在内的许多电子结构软件包用于计算双电子积分的方法是为基于CPU的计算单元设计的。我们重新设计了双电子计算算法，以在图形处理单元（GPU）上进行加速。我们报告了加速策略，并在（ss|ss）型积分上进行了说明。该策略适用于基于Fortran的代码，并使用波特兰集团国际公司的加速器编译器和英伟达的基于GPU的加速器。使用Hartree Fock从头算方法和密度泛函理论进行计算时，（ss|ss）型积分的评估在单GPU硬件系统和四GPU硬件系统上分别加速了43倍和153倍。与单个CPU相比，单个自洽场循环在单个GPU上的整体加速至少快八倍。
