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Publication Detail
Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    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
  • Publication date:
  • Pagination:
    303, 313
  • Journal:
    Molecular Simulation
  • Volume:
  • Issue:
  • Status:
  • Print ISSN:
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. © 2005 Taylor & Francis Group Ltd.
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