High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm

Journal of Chemical Theory and Computation
Giuseppe M J BarcaMark S Gordon

Abstract

We present a high-performance, GPU (graphics processing unit)-accelerated algorithm for building the Fock matrix. The algorithm is designed for efficient calculations on large molecular systems and uses a novel dynamic load balancing scheme that maximizes the GPU throughput and avoids thread divergence that could occur due to integral screening. Additionally, the code adopts a novel ERI digestion algorithm that exploits all forms of permutational symmetry, combines efficiently the evaluation of both Coulomb and exchange terms together, and eliminates explicit thread synchronization requirements. Performance results obtained using a number of large molecules reveal remarkable speedups up to 24.4× with respect to the QUICK GPU code and up to 237× with respect to the GAMESS CPU parallel code.

References

Jul 7, 2007·Journal of Computational Chemistry·Koji Yasuda
Feb 12, 2013·Journal of Chemical Theory and Computation·Yipu Miao, Kenneth M Merz
Nov 13, 2012·Journal of Chemical Theory and Computation·Andrey Asadchev, Mark S Gordon
Apr 12, 2011·Journal of Chemical Theory and Computation·Nathan LuehrTodd J Martínez
Apr 14, 2009·Journal of Chemical Theory and Computation·Ivan S Ufimtsev, Todd J Martinez
Feb 1, 2008·Journal of Chemical Theory and Computation·Ivan S Ufimtsev, Todd J Martínez
Sep 7, 2016·Journal of Chemical Theory and Computation·Giuseppe M J Barca, Peter M W Gill
Jul 18, 2017·The Journal of Chemical Physics·Giuseppe M J Barca, Pierre-François Loos
Sep 11, 2019·Journal of Chemical Theory and Computation·Gábor János TornaiGyörgy Cserey
Feb 14, 2020·Journal of Chemical Theory and Computation·Henryk LaquaChristian Ochsenfeld
Apr 24, 2020·The Journal of Chemical Physics·Giuseppe M J BarcaMark S Gordon
May 8, 2020·The Journal of Physical Chemistry. a·Mark S GordonBryce Westheimer

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Citations

Apr 1, 2021·Chemical Reviews·Karol KowalskiTheresa L Windus
Nov 16, 2021·Journal of Chemical Theory and Computation·Giuseppe M J BarcaMark S Gordon
Oct 21, 2021··Giuseppe M. J. BarcaMelisa Alkan

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