Development of a grid enabled chemistry application

Authors:
Istvan Lagzi;Tamas Turanyi;Robert Lovas
Affiliations:
Institute of Chemistry, Eotvos University, P.O. Box 32, Budapest H-1518, Hungary.;Institute of Chemistry, Eotvos University, P.O. Box 32, Budapest H-1518, Hungary.;Computer and Automation Research Institute, Hungarian Academy of Sciences (MTA SZTAKI), P.O. Box 63, Budapest H-1518, Hungary
Venue:
International Journal of Computational Science and Engineering
Year:
2009

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Abstract

P-GRADE development and run-time environment provides high-level graphical support to develop scientific applications and to execute them efficiently on various platforms. This paper gives an overview on the parallelisation of two simulator algorithms; for chemical reaction-diffusion systems and for accidental release of chemical (or radioactive) substances. Applying the same user environment we present our experiences regarding the execution of these chemistry applications on dedicated and non-dedicated clusters, and in different grid environments.