A high-level approach to synthesis of high-performance codes for quantum chemistry

Gerald Baumgartner; David E. Bernholdt; Daniel Cociorva; Robert Harrison; So Hirata; Chi Chung Lam; Marcel Nooijen; Russell Pitzer; J. Ramanujam; P. Sadayappan

doi:10.1109/SC.2002.10056

A high-level approach to synthesis of high-performance codes for quantum chemistry

Gerald Baumgartner
, David E. Bernholdt
, Daniel Cociorva
, Robert Harrison
, So Hirata
, Chi Chung Lam
, Marcel Nooijen
, Russell Pitzer
, J. Ramanujam
, P. Sadayappan

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

21 Scopus citations

Abstract

This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system, that transforms a high-level specification of the computation into high-performance parallel code, tailored to the characteristics of the target architecture. An example from computational chemistry is used to illustrate how different code structures are generated under different assumptions of available memory on the target computer.

Original language	English
Title of host publication	Proceedings of the IEEE/ACM SC 2002 Conference, SC 2002
Publisher	Association for Computing Machinery
ISBN (Electronic)	076951524X
DOIs	https://doi.org/10.1109/SC.2002.10056
State	Published - 2002
Event	2002 IEEE/ACM Conference on Supercomputing, SC 2002 - Baltimore, United States Duration: Nov 16 2002 → Nov 22 2002

Publication series

Name	Proceedings of the International Conference on Supercomputing
Volume	2002-November

Conference

Conference	2002 IEEE/ACM Conference on Supercomputing, SC 2002
Country/Territory	United States
City	Baltimore
Period	11/16/02 → 11/22/02

Funding

∗Supported in part by the National Science Foundation through the ITR program (CHE-0121676, CHE-0121706 and CHE-0121383), and the U. S. Department of Energy through award DE-AC05-00OR22725. 0-7695-1524-X/02 $17.00 (c) 2002 IEEE

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10.1109/SC.2002.10056

Cite this

Baumgartner, G., Bernholdt, D. E., Cociorva, D., Harrison, R., Hirata, S., Lam, C. C., Nooijen, M., Pitzer, R., Ramanujam, J., & Sadayappan, P. (2002). A high-level approach to synthesis of high-performance codes for quantum chemistry. In Proceedings of the IEEE/ACM SC 2002 Conference, SC 2002 (Proceedings of the International Conference on Supercomputing; Vol. 2002-November). Association for Computing Machinery. https://doi.org/10.1109/SC.2002.10056

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title = "A high-level approach to synthesis of high-performance codes for quantum chemistry",

abstract = "This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system, that transforms a high-level specification of the computation into high-performance parallel code, tailored to the characteristics of the target architecture. An example from computational chemistry is used to illustrate how different code structures are generated under different assumptions of available memory on the target computer.",

author = "Gerald Baumgartner and Bernholdt, \{David E.\} and Daniel Cociorva and Robert Harrison and So Hirata and Lam, \{Chi Chung\} and Marcel Nooijen and Russell Pitzer and J. Ramanujam and P. Sadayappan",

note = "Publisher Copyright: {\textcopyright} 2002 IEEE.; 2002 IEEE/ACM Conference on Supercomputing, SC 2002 ; Conference date: 16-11-2002 Through 22-11-2002",

year = "2002",

doi = "10.1109/SC.2002.10056",

language = "English",

series = "Proceedings of the International Conference on Supercomputing",

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Baumgartner, G, Bernholdt, DE, Cociorva, D, Harrison, R, Hirata, S, Lam, CC, Nooijen, M, Pitzer, R, Ramanujam, J & Sadayappan, P 2002, A high-level approach to synthesis of high-performance codes for quantum chemistry. in Proceedings of the IEEE/ACM SC 2002 Conference, SC 2002. Proceedings of the International Conference on Supercomputing, vol. 2002-November, Association for Computing Machinery, 2002 IEEE/ACM Conference on Supercomputing, SC 2002, Baltimore, United States, 11/16/02. https://doi.org/10.1109/SC.2002.10056

A high-level approach to synthesis of high-performance codes for quantum chemistry. / Baumgartner, Gerald; Bernholdt, David E.; Cociorva, Daniel et al.
Proceedings of the IEEE/ACM SC 2002 Conference, SC 2002. Association for Computing Machinery, 2002. (Proceedings of the International Conference on Supercomputing; Vol. 2002-November).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Lam, Chi Chung

AU - Nooijen, Marcel

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AB - This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system, that transforms a high-level specification of the computation into high-performance parallel code, tailored to the characteristics of the target architecture. An example from computational chemistry is used to illustrate how different code structures are generated under different assumptions of available memory on the target computer.

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M3 - Conference contribution

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T3 - Proceedings of the International Conference on Supercomputing

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A high-level approach to synthesis of high-performance codes for quantum chemistry

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