Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of electron repulsion integrals

Ramdas, Tirath, Egan, Gregory K., Abramson, David and Baldridge, Kim K. (2008) Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of electron repulsion integrals. Chemical Physics, 349 1-3: 147-157. doi:10.1016/j.chemphys.2008.02.038


Author Ramdas, Tirath
Egan, Gregory K.
Abramson, David
Baldridge, Kim K.
Title Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of electron repulsion integrals
Journal name Chemical Physics   Check publisher's open access policy
ISSN 0301-0104
1873-4421
Publication date 2008-06-16
Sub-type Article (original research)
DOI 10.1016/j.chemphys.2008.02.038
Volume 349
Issue 1-3
Start page 147
End page 157
Total pages 11
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Language eng
Subject 1606 Political Science
1607 Social Work
3107 Atomic and Molecular Physics, and Optics
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.
Keyword Electron repulsion integrals
Extrinsic vectorization
Memory access locality
Shell structure
SIMD
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Information Technology and Electrical Engineering Publications
 
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