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

This paper describes a prototype grid infrastructure, called the “ e Minerals 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. [ABSTRACT FROM AUTHOR]