Optimizing two-electron repulsion integral calculation on knights landing architecture
Pages 48 - 51
Editorial Notes
A corrigendum was issued for this paper on May 3, 2021. You can download the corrigendum from the supplemental material section of this citation page.
Abstract
In this paper, we introduced some optimization methods we used to optimize two-electron repulsion integral calculation on Knights Landing architecture. We developed a schedule for parallelism and vectorization, and we compared two different methods for calculating lower incomplete gamma function. Our optimization achieved 1.7 speedup on KNL than CPU platform.
Supplementary Material
Corrigendum to "Optimizing two-electron repulsion integral calculation on knights landing architecture" by Tian et al., Proceedings of Workshops of HPC Asia (HPC Asia '18).
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References
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Larry E McMurchie and Ernest R Davidson. 1978. One-and two-electron integrals over Cartesian Gaussian functions. J. Comput. Phys. 26, 2 (1978), 218--231.
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Shigeru Obara and A Saika. 1986. Efficient recursive computation of molecular integrals over Cartesian Gaussian functions. The Journal of chemical physics 84, 7 (1986), 3963--3974.
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Benjamin P Pritchard and Edmond Chow. 2016. Horizontal vectorization of electron repulsion integrals. Journal of Computational Chemistry 37, 28 (2016), 2537--2546.
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Hongzhang Shan, Brian Austin, Wibe De Jong, Leonid Oliker, Nicholas J Wright, and Edoardo Apra. 2013. Performance tuning of Fock matrix and two-electron integral calculations for NWChem on leading HPC platforms. In International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems. Springer, 261--280.
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Ivan S Ufimtsev and Todd J Martinez. 2008. Quantum chemistry on graphical processing units. 1. Strategies for two-electron integral evaluation. Journal of Chemical Theory and Computation 4, 2 (2008), 222--231.
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Index Terms
- Optimizing two-electron repulsion integral calculation on knights landing architecture
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Information
Published In
January 2018
86 pages
ISBN:9781450363471
DOI:10.1145/3176364
- Conference Chair:
- Toshio Endo,
- General Chairs:
- Mitsuo Yokokawa,
- Toshihiro Hanawa,
- Program Chair:
- Osamu Tatebe
Copyright © 2018 ACM.
© 2018 Association for Computing Machinery. ACM acknowledges that this contribution was authored or co-authored by an employee, contractor or affiliate of a national government. As such, the Government retains a nonexclusive, royalty-free right to publish or reproduce this article, or to allow others to do so, for Government purposes only.
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- IPSJ: Information Processing Society of Japan
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Association for Computing Machinery
New York, NY, United States
Publication History
Published: 31 January 2018
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HPC Asia 2018 WS
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- IPSJ
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Overall Acceptance Rate 69 of 143 submissions, 48%
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