Development of a grid enabled chemistry application

I. Lagzi, T. Turányi, Róbert Lovas

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)195-203
Number of pages9
JournalInternational Journal of Computational Science and Engineering
Volume4
Issue number3
DOIs
Publication statusPublished - 2009

Fingerprint

Chemistry
Grid
Chemical reactions
Simulators
Reaction-diffusion System
Chemical Reaction
Parallelization
Simulator
Graphics
Experience

Keywords

  • Cluster
  • Computational chemistry
  • Grid
  • Programming environment

ASJC Scopus subject areas

  • Computational Mathematics
  • Modelling and Simulation
  • Computational Theory and Mathematics
  • Hardware and Architecture
  • Software

Cite this

Development of a grid enabled chemistry application. / Lagzi, I.; Turányi, T.; Lovas, Róbert.

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

Research output: Contribution to journalArticle

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