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A Comparison of the AHE with the GT2 based RealityGrid launcher

A Comparison of the AHE with the GT2 based RealityGrid launcher. Mary-Ann Thyveetil, Peter Coveney, Centre for Computational Science, UCL m.thyveetil@ucl.ac.uk. User Perspective. Large-scale molecular dynamics modelling of clay nanocomposites Requirements: Need large computational resource

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A Comparison of the AHE with the GT2 based RealityGrid launcher

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  1. A Comparison of the AHE with the GT2 based RealityGrid launcher Mary-Ann Thyveetil, Peter Coveney, Centre for Computational Science, UCL m.thyveetil@ucl.ac.uk

  2. User Perspective • Large-scale molecular dynamics modelling of clay nanocomposites • Requirements: • Need large computational resource • Visualisation software that can handle large data sets • Computational steering to monitor simulations • Integrated visualisation and computational steering into MD code LAMMPS using RealityGrid steering library

  3. Benefits of Grid Middleware • Allows a user to launch jobs in a transparent manner • Launching, steering and visualisation can be distributed over different machines and managed in a centralised manner

  4. A Comparison of the AHE with the GT2 based RealityGrid launcher Installation and Configuration • Both AHE and ReG-launcher are non-trivial to setup for a new application • Both need expert users to install and configure • ReG-launcher: integration of steering library into code and modification of launcher scripts • AHE: configuration of the AHE server and client • Advantage of AHE: Globus is not required on client side

  5. A Comparison of the AHE with the GT2 based RealityGrid launcher Usability • Creating Proxy Certificate: Both systems allow users to create proxy certificate through the GUI

  6. A Comparison of the AHE with the GT2 based RealityGrid launcher Usability • Staging Files: Both use a wizard to lead user through job launch. • AHE: Jobs can be spawned and chained • Monitoring Simulation • AHE: Can tell status of simulation, i.e. queued, running, finished. • ReG-launcher: Can attach steering client and visualiser to simulation

  7. A Comparison of the AHE with the GT2 based RealityGrid launcher Usability • Checkpointing • AHE: checkpoints written by simulation retrieved after simulation has finished • ReG-launcher: checkpoints can be used to restart the simulation as well as migrate to another machine

  8. A Comparison of the AHE with the GT2 based RealityGrid launcher Usability • Output • AHE: can pull output files from resource machine after simulation has ended

  9. Conclusion • Both systems have their strengths • AHE: simple, transparent design on client side • ReG-launcher: can steer, visualise and checkpoint a simulation on a remote resource • In future AHE will have steering and visualisation capabilities • Should consider ensuring that steering functionality kept separate to launching a simulation

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