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.

Comments

This chapter is from Architectures for Adaptive Software Systems (2009), 194, doi:10.1007/978-3-642-02351-4_13.

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

Included in

Chemistry Commons

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