A service-oriented framework for running quantum mechanical simulations of material properties in a grid environment

  • Authors:

  • Xiaoyu Yang;Richard P. Bruin;Martin T. Dove;Andrew Walkingshaw;Thomas V. Mortimer-Jones;Richard Sinclair;Dan J. Wilson;Victor Milman;Tim Donovan

  • Affiliations:

  • School of Electronics and Computer Science, University of Southampton, Southampton, UK and Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK;Knowledge Integration Ltd., Sheffield, UK and Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK;Department of Earth Sciences, University of Cambridge, Cambridge, UK;Department of Chemistry, University of Cambridge, Cambridge, UK;Science and Technology Facilities Council, Daresbury Laboratory, Warrington, UK;Science and Technology Facilities Council, Rutherford Appleton Laboratory, Oxford, UK;JohannWolfgang Goethe University, Frankfurt, Germany;Accelrys Ltd., Cambridge, UK;IBM, Winchester, UK

  • Venue:
  • IEEE Transactions on Systems, Man, and Cybernetics, Part C: Applications and Reviews
  • Year:
  • 2010

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Abstract

In this paper, a service-oriented framework for running quantum mechanical simulation of material properties over Grids is proposed, and a prototype framework has been developed. The framework consists of portal and workflow systems, a set of class libraries and application programming interfaces, defined service specifications, schemas, and configuration files. The framework can be instantiated to submit specific quantum mechanical simulation (e.g., CASTEP) jobs to a Grid from aWeb browser with the required tasks managed and coordinated by the workflow without human interaction. The paper details analysis, design, and implementation of a prototype framework. In the test case, the prototype framework is instantiated to submit a CASTEP simulation job to available Grid resources in order to calculate the equation of state of a material.