Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid

Calleja, M. and Bruin, R. and Tucker, M. G. and Dove, M. T. and Tyer, R. and Blanshard, L. and van Dam, K. K. and Allan, R. J. and Chapmans, C. and Emmerich, W. and Wilson, P. and Brodholt, J. and Thandavan, A. and Alexandrov, V. N. (2005) Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid. Molecular Simulation, 31 (5). pp. 303-313. DOI 10.1080/08927020500067195

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Abstract

This paper describes a prototype grid infrastructure, called the “eMinerals minigrid”, for molecular simulation scientists. which is based on an integration of shared compute and data resources. We describe the key components, namely the use of Condor pools, Linux/Unix clusters with PBS and IBM’s LoadLeveller job handling tools, the use of Globus for security handling, the use of Condor-G tools for wrapping globus job submit commands, Condor’s DAGman tool for handling workflow, the Storage Resource Broker for handling data, and the CCLRC dataportal and associated tools for both archiving data with metadata and making data available to other workers.

Item Type:	Article
Uncontrolled Keywords:	2005 AREP 2005 P IA48
Subjects:	99 - Other
Divisions:	99 - Other
Journal or Publication Title:	Molecular Simulation
Volume:	31
Page Range:	pp. 303-313
Identification Number:	10.1080/08927020500067195
Depositing User:	Sarah Humbert
Date Deposited:	18 Aug 2011 09:18
Last Modified:	23 Jul 2013 09:58
URI:	http://eprints.esc.cam.ac.uk/id/eprint/1593

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