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