DOI: 10.1002/jcc.20343. Superlinear scaling in master‐slave quantum chemical calculations using in‐core storage of two‐electron integrals

Superlinear scaling in master‐slave quantum chemical calculations using in‐core storage of two‐electron integrals

10.1002/jcc.20343

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractWe describe the implementation of a parallel, in‐core, integral‐direct Hartree–Fock and density functional theory code for the efficient calculation of Hartree–Fock wave functions and density functional theory. The algorithm is based on a parallel master‐slave algorithm, and the two‐electron integrals calculated by a slave are stored in available local memory. To ensure the greatest computational savings, the master node keeps track of all integral batches stored on the different slaves. The code can reuse undifferentiated two‐electron integrals both in the wave function optimization and in the evaluation of second‐, third‐, and fourth‐order molecular properties. Superlinear scaling is achieved in a series of test examples, with speedups of up to 55 achieved for calculations run on medium‐sized molecules on 16 processors with respect to the time used on a single processor. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 326–333, 2006

Bibliography

FossgÃ¥rd, E., & Ruud, K. (2005). Superlinear scaling in masterâslave quantum chemical calculations using inâcore storage of twoâelectron integrals. Journal of Computational Chemistry, 27(3), 326â333. Portico.

Authors 2

Eirik Fossgård (first)
Kenneth Ruud (additional)

References 43 Referenced 10

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Dates

Type	When
Created	19 years, 8 months ago (Dec. 19, 2005, 10:16 a.m.)
Deposited	1 year, 11 months ago (Sept. 29, 2023, 1:30 a.m.)
Indexed	1 year, 10 months ago (Oct. 16, 2023, 5:21 p.m.)
Issued	19 years, 8 months ago (Dec. 19, 2005)
Published	19 years, 8 months ago (Dec. 19, 2005)
Published Online	19 years, 8 months ago (Dec. 19, 2005)
Published Print	19 years, 7 months ago (Feb. 1, 2006)

Funders 0

None

BibTeX

@article{Fossg_rd_2005, title={Superlinear scaling in master‐slave quantum chemical calculations using in‐core storage of two‐electron integrals}, volume={27}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20343}, DOI={10.1002/jcc.20343}, number={3}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Fossgård, Eirik and Ruud, Kenneth}, year={2005}, month=dec, pages={326–333} }

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