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Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform

Skouteris, Dimitrios and Costantini, Alessandro and Lagana, Antonio and Sipos, Gergely and Balasko, Akos and Kacsuk, Peter K. (2008) Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform. In: Gervasi, Osvaldo and Murgante, Beniamino and Lagana, Antonio and Taniar, David and Mun, Youngsong and Gavrilova, Marina L., (eds.) Computational science and its applications: ICCSA 2008, international conference, Perugia, Italy, June 30 – July 3, 2008, Proceedings, Part I. Lecture notes in computer science (5072). Springer, pp. 1108-1120. ISBN 9783540698388

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Official URL: http://dx.doi.org/ 10.1002/cpe.140210.1007/978-3-5...


Computer based simulation of quantum mechanical reactive scattering is a CPU intensive process. Despite the small I/O traffic a single simulation requires several thousand CPU hours. The ABC program provides an impelementation for quantum mechanical reaction simulation in such a way that the code can be efficiently ported to parallel computing platforms. The Computational Chemistry and Application Porting Support groups of the EGEE project worked together to create a grid enabled version of the ABC code. The collaboration resulted a Grid application that is capable of using several clusters and storage servers of the EGEE Grid symultaneously, achieving significant speed-up. The application has been ported to EGEE Grid as a parameter study application with the P-GRADE Grid portal. The paper describes the application porting process, the technical analysis and performance of the local and the Grid enabled ABC application.

Item Type:Book Section
Research Community:University of Westminster > Electronics and Computer Science, School of
ID Code:11081
Deposited On:07 Aug 2012 14:49
Last Modified:07 Aug 2012 14:49

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