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Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of Electron Repulsion Integrals


Ramdas, T; Egan, G; Abramson, D; Baldridge, K K (2008). Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of Electron Repulsion Integrals. Chemical Physics, 349(1-3):147-157.

Abstract

Future computer architectures are likely to feature greater reliance on single instruction multiple data (SIMD) processing for high throughput processing of data-intensive workloads. For algorithms that rely heavily on electron repulsion integrals (ERIs), exploitation of SIMD processing requires extrinsic vectorization, i.e. the sorting of ERIs into sets with equivalent class that may be computed with an identical instruction stream. Such sorting is incongruous with the commonly exploited shell structure whereby ERI are generated over shells such that initialization/bootstrap values may be reused, yielding significant savings in ERI evaluation time. In this work, we discuss how extrinsic vectorization may be unified with shell structure through the exploitation of memory access locality.

Abstract

Future computer architectures are likely to feature greater reliance on single instruction multiple data (SIMD) processing for high throughput processing of data-intensive workloads. For algorithms that rely heavily on electron repulsion integrals (ERIs), exploitation of SIMD processing requires extrinsic vectorization, i.e. the sorting of ERIs into sets with equivalent class that may be computed with an identical instruction stream. Such sorting is incongruous with the commonly exploited shell structure whereby ERI are generated over shells such that initialization/bootstrap values may be reused, yielding significant savings in ERI evaluation time. In this work, we discuss how extrinsic vectorization may be unified with shell structure through the exploitation of memory access locality.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:16 June 2008
Deposited On:07 Jan 2009 13:28
Last Modified:18 Feb 2018 10:13
Publisher:Elsevier
ISSN:0301-0104
OA Status:Closed
Publisher DOI:https://doi.org/10.1016/j.chemphys.2008.02.038

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