Title: Development of a grid enabled chemistry application

Authors: Istvan Lagzi, Tamas Turanyi, Robert Lovas

Addresses: 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

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.

Keywords: programming environment; grid computing; clusters; computational chemistry; chemical reaction-diffusion; chemical substances; radioactive substances; accidental release.

DOI: 10.1504/IJCSE.2009.027381

International Journal of Computational Science and Engineering, 2009 Vol.4 No.3, pp.195 - 203

Published online: 21 Jul 2009 *

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