Campus Units
Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
2009
Journal or Book Title
Architectures for Adaptive Software Systems
First Page
194
Last Page
211
DOI
10.1007/978-3-642-02351-4_13
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.
Rights
Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.
Language
en
File Format
application/pdf
Recommended Citation
Li, Li; Kenny, Joseph P.; Wu, Meng-Shiou; Huck, Kevin; Gaenko, Alexander; Gordon, Mark S.; Janssen, Curtis; Curfman McInnes, Lois; Mori, Hirotoshi; Netzloff, Heather Marie; Norris, Boyana; and Windus, Theresa Lynn, "Adaptive Application Composition in Quantum Chemistry" (2009). Ames Laboratory Publications. 380.
https://lib.dr.iastate.edu/ameslab_pubs/380
Comments
This chapter is from Architectures for Adaptive Software Systems (2009), 194, doi:10.1007/978-3-642-02351-4_13.