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Modelling the Runtime of the Gaussian Computational Chemistry Application and Assessing the Impacts of Microarchitectural Variations

Antony, Joseph; Rendell, Alistair; Yang, Rui; Trucks, Gary W; Frisch, Michael J


This paper explores the use of a simple linear performance model, that determines execution time based instruction and cache miss counts, for describing the behaviour of two-electron integral evaluation algorithm in the Gaussian computational chemistry package. Four different microarchitecture platforms are considered with a total of seven individual microprocessors. Both Hartree-Fock and hybrid Hartree-Fock/Density Functional Theory electronic structure methods are assessed. In most cases the...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Conference paper
Source: Block-Entropy Analysis of Climate Data
DOI: 10.1016/j.procs.2011.04.030


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