Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated computer and data gridCalleja, S., Bruin, R.P., Tucker, M.G., Dove, M.T., Tyer, R.P., Blanshard, L.J., Kleese van Dam, K., Allan, R.J., Chapman, C., Emmerich, W., Wilson, J.G., Brodholt, J., Thandavan, A. and Alexandrov, V.N. (2005) Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated computer and data grid. Molecular Simulation, 35 (5). pp. 303-313. Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1080/08927020500067195 Abstract/SummaryThis 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.
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