Workflow issues in atomistic simulations

Chapman, C. and Wakelin, J. and Artacho, E. and Dove, M. T. and Calleja, M. and Bruin, R. and Emmerich, W. (2005) Workflow issues in atomistic simulations. Molecular Simulation, 31 (5). pp. 323-328. DOI 10.1080/08927020500065223

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Abstract

The following article describes the techniques and mechanisms that we have used to tackle workflow problems encountered in the e-minerals project. We examine how established tools and technologies can be brought together to specify and deploy a computational process, consisting of a set of jobs and tasks, on our production level mini-grid infrastructure, with respect to a specific problem - the distribution of calculations required to determine, in a systematic way, the mechanisms by which pollutant molecules such as DDT, dioxins and biphenyls, become bound to soil minerals. We also briefly discuss the use of data standards such as CML and Web-Service based grid standards as a means to facilitate workflow specification.

Item Type: Article
Uncontrolled Keywords: 2005 AREP IA46 IA48 2005 P
Subjects: 99 - Other
Divisions: 99 - Other
Journal or Publication Title: Molecular Simulation
Volume: 31
Page Range: pp. 323-328
Identification Number: 10.1080/08927020500065223
Depositing User: Sarah Humbert
Date Deposited: 13 Jun 2011 09:38
Last Modified: 23 Jul 2013 09:58
URI: http://eprints.esc.cam.ac.uk/id/eprint/1601

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