Collaborative grid infrastructure for molecular simulations: The<i>e</i>Minerals minigrid as a prototype integrated compute and data grid

Abstract

This paper describes a prototype grid infrastructure, called the “eMinerals minigrid”, for molecular&#13;\nsimulation scientists. which is based on an integration of shared compute and data resources. We&#13;\ndescribe the key components, namely the use of Condor pools, Linux/Unix clusters with PBS and&#13;\nIBM’s LoadLeveller job handling tools, the use of Globus for security handling, the use of Condor-G&#13;\ntools for wrapping globus job submit commands, Condor’s DAGman tool for handling workflow, the&#13;\nStorage Resource Broker for handling data, and the CCLRC dataportal and associated tools for both&#13;\narchiving data with metadata and making data available to other workers.