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

Dimitrios Skouteris, Alessandro Costantini, Antonio Laganà, Gergely Sipos, Ákos Balaskó, Péter Kacsuk

Research output: Chapter in Book/Report/Conference proceedingConference contribution

8 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationComputational Science and Its Applications - ICCSA 2008 - International Conference, Proceedings
Pages1108-1120
Number of pages13
EditionPART 1
DOIs
Publication statusPublished - Oct 27 2008
EventInternational Conference on Computational Science and Its Applications, ICCSA 2008 - Perugia, Italy
Duration: Jun 30 2008Jul 3 2008

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
NumberPART 1
Volume5072 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Other

OtherInternational Conference on Computational Science and Its Applications, ICCSA 2008
CountryItaly
CityPerugia
Period6/30/087/3/08

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ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

Cite this

Skouteris, D., Costantini, A., Laganà, A., Sipos, G., Balaskó, Á., & Kacsuk, P. (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, Proceedings (PART 1 ed., pp. 1108-1120). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 5072 LNCS, No. PART 1). https://doi.org/10.1007/978-3-540-69839-5_84