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Adaptive Application Composition in Quantum Chemistry

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Architectures for Adaptive Software Systems (QoSA 2009)

Part of the book series: Lecture Notes in Computer Science ((LNPSE,volume 5581))

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Abstract

Component interfaces, as advanced by the Common Component Architecture (CCA), enable easy access to complex software packages for high-performance scientific computing. A recent focus has been incorporating support for computational quality of service (CQoS), or the automatic composition, substitution, and dynamic reconfiguration of component applications. Several leading quantum chemistry packages have achieved interoperability by adopting CCA components. Running these computations on diverse computing platforms requires selection among many algorithmic and hardware configuration parameters; typical educated guesses or trial and error can result in unexpectedly low performance. Motivated by the need for faster runtimes and increased productivity for chemists, we present a flexible CQoS approach for quantum chemistry that uses a generic CQoS database component to create a training database with timing results and metadata for a range of calculations. The database then interacts with a chemistry CQoS component and other infrastructure to facilitate adaptive application composition for new calculations.

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Author information

Authors and Affiliations

  1. Argonne National Laboratory, Argonne, IL, USA

    Li Li, Lois Curfman McInnes & Boyana Norris

  2. Sandia National Laboratories, Livermore, CA, USA

    Joseph P. Kenny & Curtis L. Janssen

  3. Ames Laboratory, Ames, IA, USA

    Meng-Shiou Wu, Alexander Gaenko, Mark S. Gordon, Heather M. Netzloff & Theresa L. Windus

  4. University of Oregon, Eugene, OR, USA

    Kevin Huck

  5. Ochanomizu University, Japan

    Hirotoshi Mori

Authors
  1. Li Li
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  2. Joseph P. Kenny
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  3. Meng-Shiou Wu
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  5. Alexander Gaenko
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  6. Mark S. Gordon
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  7. Curtis L. Janssen
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  8. Lois Curfman McInnes
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  9. Hirotoshi Mori
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  10. Heather M. Netzloff
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  11. Boyana Norris
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  12. Theresa L. Windus
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Editor information

Editors and Affiliations

  1. Dipartimento di Elettronica e Informazione, Politecnico di Milano, Via Golgi 40, 20133, Milano, Italy

    Raffaela Mirandola

  2. Pacific Northwest National Laboratory, Computational and Information Sciences, PO Box 999, MS: K7-90, 99352, Richland, WA, USA

    Ian Gorton

  3. Computer Science Department, East Stroudsburg University, http://www.esu.edu/~chrish, 200 Prospect Street, PA 18301-2999, East Stroudsburg, USA

    Christine Hofmeister

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© 2009 Springer-Verlag Berlin Heidelberg

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Li, L. et al. (2009). Adaptive Application Composition in Quantum Chemistry. In: Mirandola, R., Gorton, I., Hofmeister, C. (eds) Architectures for Adaptive Software Systems. QoSA 2009. Lecture Notes in Computer Science, vol 5581. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-02351-4_13

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  • DOI: https://doi.org/10.1007/978-3-642-02351-4_13

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-02350-7

  • Online ISBN: 978-3-642-02351-4

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