Chapter title | Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform |
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Authors | Skouteris, D., Costantini, A., Lagana, A., Sipos, G., Balasko, A. and Kacsuk, P. |
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Editors | Gervasi, O., Murgante, B., Lagana, A., Taniar, D., Mun, Y. and Gavrilova, M.L. |
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Abstract | 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. |
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Book title | Computational science and its applications: ICCSA 2008, international conference, Perugia, Italy, June 30 – July 3, 2008, Proceedings, Part I |
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Year | 2008 |
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Publisher | Springer |
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Publication dates |
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Published | 2008 |
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Series | Lecture notes in computer science |
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ISBN | 9783540698388 |
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Digital Object Identifier (DOI) | https://doi.org/10.1002/cpe.140210.1007/978-3-540-69839-5_84 |
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Journal citation | (5072), pp. 1108-1120 |
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