Campus Units
Chemistry, Ames Laboratory
Document Type
Article
Conference
CompFrame '07 : Proceedings of the 2007 symposium on Component and framework technology in high-performance and scientific computing
Publication Version
Published Version
Publication Date
10-2007
Journal or Book Title
CompFrame '07 : Proceedings of the 2007 symposium on Component and framework technology in high-performance and scientific computing
First Page
101
Last Page
110
DOI
10.1145/1297385.1297403
Conference Title
HPC-GECO/CompFrame’07
Conference Date
October 21–22, 2007
City
Montréal, Québec, Canada
Abstract
The Common Component Architecture (CCA) offers an environment that allows scientific packages to dynamically interact with each other through components. Conceptually, a computation can be constructed with plugand- play components from any componentized scientific package; however, providing such plug-and-play components from scientific packages requires more than componentizing functions/subroutines of interest, especially for large-scale scientific packages with a long development history. In this paper, we present our efforts to construct components for the integral evaluation - a fundamental sub-problem of quantum chemistry computations - that conform to the CCA specification. The goal is to enable fine-grained interoperability between three quantum chemistry packages, GAMESS, NWChem, and MPQC, via CCA integral components. The structures of these packages are quite different and require different approaches to construct and exploit CCA components. We focus on one of the three packages, GAMESS, delineating the structure of the integral computation in GAMESS, followed by our approaches to its component development. Then we use GAMESS as the driver to interoperate with integral components from another package, MPQC, and discuss the possible solutions for interoperability problems along with preliminary results.
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
Peng, Fang; Wu, Meng-Shiou; Sosonkina, Masha; Windus, Theresa Lynn; Bentz, Jonathan Lee; Gordon, Mark S.; Kenny, Joseph; and Janssen, Curtis, "Tackling component interoperability in quantum chemistry software" (2007). Ames Laboratory Conference Papers, Posters, and Presentations. 92.
https://lib.dr.iastate.edu/ameslab_conf/92
Comments
This proceeding is from CompFrame '07 : Proceedings of the 2007 symposium on Component and framework technology in high-performance and scientific computing (2007): 101, doi:10.1145/1297385.1297403.