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

M. Calleja; R. Bruin; M. G. Tucker; M. T. Dove; R. Tyer; L. Blanshard; K. Kleese Van Dam; R. J. Allan; C. Chapman; W. Emmerich; P. Wilson; J. Brodholt; A. Thandavan; V. N. Alexandrov

doi:10.1080/08927020500067195

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

M. Calleja, R. Bruin, M. G. Tucker, M. T. Dove, R. Tyer, L. Blanshard, K. Kleese Van Dam, R. J. Allan, C. Chapman, W. Emmerich, P. Wilson, J. Brodholt, A. Thandavan, V. N. Alexandrov

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

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.

Original language	English
Pages (from-to)	303-313
Number of pages	11
Journal	Molecular Simulation
Volume	31
Issue number	5
DOIs	https://doi.org/10.1080/08927020500067195
State	Published - Apr 30 2005
Externally published	Yes

Funding

We are grateful to NERC for funding through the e-science thematic programme. We are grateful to other colleagues on the eMinerals project for helping to test and improve the capabilities of the eMinerals minigrid.

Funders	Funder number
Natural Environment Research Council

Keywords

Condor
E-science
Eminerals
Grid computing
Storage resource broker
Virtual organization

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10.1080/08927020500067195

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Calleja, M., Bruin, R., Tucker, M. G., Dove, M. T., Tyer, R., Blanshard, L., Kleese Van Dam, K., Allan, R. J., Chapman, C., Emmerich, W., Wilson, P., Brodholt, J., Thandavan, A., & 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), 303-313. https://doi.org/10.1080/08927020500067195

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Calleja, M, Bruin, R, Tucker, MG, Dove, MT, Tyer, R, Blanshard, L, Kleese Van Dam, K, Allan, RJ, Chapman, C, Emmerich, W, Wilson, P, Brodholt, J, Thandavan, A & Alexandrov, VN 2005, 'Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid', Molecular Simulation, vol. 31, no. 5, pp. 303-313. https://doi.org/10.1080/08927020500067195

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AU - Blanshard, L.

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AU - Allan, R. J.

AU - Chapman, C.

AU - Emmerich, W.

AU - Wilson, P.

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AU - Alexandrov, V. N.

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

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