Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models

Gerald Baumgartner; Alexander Auer; David E. Bernholdt; Alina Bibireata; Venkatesh Choppella; Daniel Cociorva; Xiaoyang Gao; Robert J. Harrison; So Hirata; Sriram Krishnamoorthy; Sandhya Krishnan; Chi Chung Lam; Qingda Lu; Marcel Nooijen; Russell M. Pitzer; J. Ramanujam; P. Sadayappan; Alexander Sibiryakov

doi:10.1109/JPROC.2004.840311

Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models

Gerald Baumgartner, Alexander Auer, David E. Bernholdt, Alina Bibireata, Venkatesh Choppella, Daniel Cociorva, Xiaoyang Gao, Robert J. Harrison, So Hirata, Sriram Krishnamoorthy, Sandhya Krishnan, Chi Chung Lam, Qingda Lu, Marcel Nooijen, Russell M. Pitzer, J. Ramanujam, P. Sadayappan, Alexander Sibiryakov

Programming Systems

Research output: Contribution to journal › Article › peer-review

136 Scopus citations

Abstract

This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel code tailored to the characteristics of the target architecture. Several components of the synthesis system are described, focusing on performance optimization issues that they address.

Original language	English
Pages (from-to)	276-291
Number of pages	16
Journal	Proceedings of the IEEE
Volume	93
Issue number	2
DOIs	https://doi.org/10.1109/JPROC.2004.840311
State	Published - Feb 2005

Funding

Manuscript received November 17, 2003; revised October 15, 2004. This work was supported in part by the National Science Foundation under Awards CHE-0121676, CHE-0121706, CCR-0073800, and EIA-9986052 and in part by the U.S. Department of Energy under Award DE-AC05-00OR22725.

Keywords

Communication minimization
Compiler optimizations
Data locality optimization
Domain-specific languages
High-level programming languages
Memory-constrained optimization
Tensor contraction expressions

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10.1109/JPROC.2004.840311

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Baumgartner, G., Auer, A., Bernholdt, D. E., Bibireata, A., Choppella, V., Cociorva, D., Gao, X., Harrison, R. J., Hirata, S., Krishnamoorthy, S., Krishnan, S., Lam, C. C., Lu, Q., Nooijen, M., Pitzer, R. M., Ramanujam, J., Sadayappan, P., & Sibiryakov, A. (2005). Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models. Proceedings of the IEEE, 93(2), 276-291. https://doi.org/10.1109/JPROC.2004.840311

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abstract = "This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel code tailored to the characteristics of the target architecture. Several components of the synthesis system are described, focusing on performance optimization issues that they address.",

keywords = "Communication minimization, Compiler optimizations, Data locality optimization, Domain-specific languages, High-level programming languages, Memory-constrained optimization, Tensor contraction expressions",

author = "Gerald Baumgartner and Alexander Auer and Bernholdt, {David E.} and Alina Bibireata and Venkatesh Choppella and Daniel Cociorva and Xiaoyang Gao and Harrison, {Robert J.} and So Hirata and Sriram Krishnamoorthy and Sandhya Krishnan and Lam, {Chi Chung} and Qingda Lu and Marcel Nooijen and Pitzer, {Russell M.} and J. Ramanujam and P. Sadayappan and Alexander Sibiryakov",

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Baumgartner, G, Auer, A, Bernholdt, DE, Bibireata, A, Choppella, V, Cociorva, D, Gao, X, Harrison, RJ, Hirata, S, Krishnamoorthy, S, Krishnan, S, Lam, CC, Lu, Q, Nooijen, M, Pitzer, RM, Ramanujam, J, Sadayappan, P & Sibiryakov, A 2005, 'Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models', Proceedings of the IEEE, vol. 93, no. 2, pp. 276-291. https://doi.org/10.1109/JPROC.2004.840311

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AU - Choppella, Venkatesh

AU - Cociorva, Daniel

AU - Gao, Xiaoyang

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AU - Hirata, So

AU - Krishnamoorthy, Sriram

AU - Krishnan, Sandhya

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AU - Lu, Qingda

AU - Nooijen, Marcel

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AU - Sibiryakov, Alexander

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KW - Compiler optimizations

KW - Data locality optimization

KW - Domain-specific languages

KW - High-level programming languages

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Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models

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