期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 10, 页码 2313-2318出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.21815
关键词
graphical processing units; two-electron repulsion integrals; fortran scientific computing; accelerated computing; heterogeneous computing; GAMESS; GAMESS-UK
资金
- South African Research Chairs Initiative (SARChI)
- National Research Foundation
- South African Research Chairs Initiative (SARChI) of the Department of Science and Technology
- PGI
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 vertical bar 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 vertical bar 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. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2313-2318, 2011
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