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

Bykov, Dmytro; Kjaergaard, Thomas

doi:10.1002/jcc.24678

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

Journal Article · Wed Dec 07 00:00:00 EST 2016 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.24678· OSTI ID:1565538

Bykov, Dmytro ^[1]; Kjaergaard, Thomas ^[1]

Department of Chemistry, qLeap Center for Theoretical Chemistry, University of Aarhus, DK-8000 Århus C Denmark

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. © 2016 Wiley Periodicals, Inc.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1565538

Journal Information:: Journal of Computational Chemistry, Vol. 38, Issue 4; ISSN 0192-8651

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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