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Superlinear scaling in master‐slave quantum chemical calculations using in‐core storage of two‐electron integrals
Author(s) -
Fossgård Eirik,
Ruud Kenneth
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20343
Subject(s) - code (set theory) , scaling , wave function , series (stratigraphy) , hartree–fock method , node (physics) , computer science , function (biology) , parallel computing , statistical physics , quantum mechanics , computational science , mathematics , physics , geometry , set (abstract data type) , paleontology , evolutionary biology , biology , programming language
We 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