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Acceleration of the GAMESS-UK electronic structure package on graphical processing units

Karl A. Wilkinson, Paul Sherwood, Martyn F. Guest, Kevin J. Naidoo
Scientific Computing Research Unit, and Department of Chemistry, University of Cape Town, Rondebosch, 7701, Cape Town, South Africa
Journal of Computational Chemistry, Volume 32, Issue 10, pages 2313-2318, 30 July 2011

@article{wilkinsonacceleration,

   title={Acceleration of the GAMESS-UK electronic structure package on graphical processing units},

   author={Wilkinson, K.A. and Sherwood, P. and Guest, M.F. and Naidoo, K.J.},

   journal={Journal of Computational Chemistry},

   publisher={Wiley Online Library},

   year={2011}

}

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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.
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