The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)

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• 作者：Dmytro Bykov and Thomas Kjaergaard
• 刊名：Journal of Computational Chemistry
• 出版年：2017
• 出版时间：February 5, 2017
• 年：2017
• 卷：38
• 期：4
• 页码：228-237
• 全文大小：694K
• ISSN：1096-987X

文摘

We report porting of the Divide-Expand-Consolidate Resolution of the Identity second-order Møller–Plesset perturbation (DEC-RI-MP2) method to the graphic processing units (GPUs) using OpenACC compiler directives. It is shown that the OpenACC compiler directives implementation efficiently accelerates the rate-determining step of the DEC-RI-MP2 method with minor implementation effort. Moreover, the GPU acceleration results in a better load balance and thus in an overall scaling improvement of the DEC algorithm. The resulting cross-platform hybrid MPI/OpenMP/OpenACC implementation has scalable and portable performance on heterogeneous HPC architectures. The GPU-enabled code was benchmarked using a reduced version of the S12L test set of Stefan Grimme (Grimme, Chem. Eur. J. 2012, 18, 9955) consisting of supramolecular complexes up to 158 atoms and 4292 contracted basis functions (cc-pVTZ). The test set results demonstrate the general applicability of the DEC-RI-MP2 method showing results consistent with the DEC-RI-MP2 introductory paper (Baudin et al., J. Chem. Phys. 2016, 144, 054102) on molecules of complicated electronic structures.