A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry

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A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry (2002)

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

Venue:	In Proc. of Supercomputing 2002
Citations:	37 - 15 self

BibTeX

@INPROCEEDINGS{Baumgartner02ahigh-level,
    author = {Gerald Baumgartner and David E. Bernholdt and Daniel Cociorva and Robert Harrison and So Hirata Chi-Chung Lam and So Hirata and Chi-chung Lam and P. Sadayappan and Marcel Nooijen and Russell Pitzer J. Ramanujam and J. Ramanujam},
    title = {A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry},
    booktitle = {In Proc. of Supercomputing 2002},
    year = {2002}
}

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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.

Keyphrases

quantum chemistry high-performance code high-level approach electronic structure target architecture different assumption different code structure tensor contraction computational chemistry available memory high-performance parallel code target computer high-level specification high-performance parallel program synthesis system

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