Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Harville, Taylor; Gordon, Mark S.

doi:10.1021/acs.jctc.1c00705

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Journal Article · Tue Oct 26 04:00:00 EDT 2021 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c00705· OSTI ID:1873417

Harville, Taylor ^[1]; ^[1]

Ames Lab., and Iowa State Univ., Ames, IA (United States)

The time to solution and parallel efficiency of several commonly used electronic structure methods (Hartree–Fock, density functional theory, second order perturbation theory, resolution of the identity second order perturbation theory, coupled cluster) are evaluated on both the Intel Xeon Haswell and the Intel Xeon Phi Knights Landing (KNL) architectures. The Haswell completes the benchmark calculations with a faster time to solution than the KNL for all molecules and methods tested. While the Haswell exhibits an average speedup of at least 3.5 relative to the KNL for all nonthreaded computations, the KNL has a better parallel efficiency than the Haswell with increasing core counts. The architectures are further tested using a more computationally costly coupled cluster method on a transition state reaction. The Haswell appears to be the best choice to minimize the time to solution, though for very large systems and high levels of theory that require memory intensive processes the superior memory hierarchy and larger on node memory of the KNL can make it a better choice. These results are used to showcase aspects of novel architectures that will increase efficiency for quantum chemistry applications.

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

DOE Contract Number:: SC0021117

OSTI ID:: 1873417

Report Number(s):: IS-J-10,652

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 11 Vol. 17; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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