Skouteris, Dimitrios, Costantini, Alessandro, Lagana, Antonio, Sipos, Gergely, Balasko, Akos and Kacsuk, Peter K. (2008) Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform. In: 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 9783540698388Full text not available from this repository.
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|
|Subjects:||University of Westminster > Science and Technology > Electronics and Computer Science, School of (No longer in use)|
|Depositing User:||Rachel Wheelhouse|
|Date Deposited:||07 Aug 2012 13:49|
|Last Modified:||07 Aug 2012 13:49|
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