A grid-based cyber infrastructure for high performance chemical dynamics simulations

Khadka Prashant, Yu Zhuang, Upakarasamy Lourderaj, William L. Hase

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Chemical dynamics simulation is an effective means to study atomic level motions of molecules, collections of molecules, liquids, surfaces, interfaces of materials, and chemical reactions. To make chemical dynamics simulations globally accessible to a broad range of users, recently a cyber infrastructure was developed that provides an online portal to VENUS, a popular chemical dynamics simulation program package, to allow people to submit simulation jobs that will be executed on the web server machine. In this paper, we report new developments of the cyber infrastructure for the improvement of its quality of service by dispatching the submitted simulations jobs from the web server machine onto a cluster of workstations for execution, and by adding an animation tool, which is optimized for animating the simulation results. The separation of the server machine from the simulation-running machine improves the service quality by increasing the capacity to serve more requests simultaneously with even reduced web response time, and allows the execution of large scale, time-consuming simulation jobs on the powerful workstation cluster. With the addition of an animation tool, the cyber infrastructure automatically converts, upon the selection of the user, some simulation results into an animation file that can be viewed on usual web browsers without requiring installation of any special software on the user computer. Since animation is essential for understanding the results of chemical dynamics simulations, this animation capacity provides a better way for understanding simulation details of the chemical dynamics. By combining computing resources at locations under different administrative controls, this cyber infrastructure constitutes a grid environment providing physically and administratively distributed functionalities through a single easy-to-use online portal.

Original languageEnglish
Title of host publicationCITSA 2007 - Int. Conference on Cybernetics and Information Technologies, Systems and Applications and CCCT 2007 - Int. Conference on Computing, Communications and Control Technologies, Proceedings
Pages105-110
Number of pages6
StatePublished - 2007
Event4th International Conference on Cybernetics and Information Technologies, Systems and Applications, CITSA 2007, Jointly with the 5th International Conference on Computing, Communications and Control Technologies, CCCT 2007 - Orlando, FL, United States
Duration: Jul 12 2007Jul 15 2007

Publication series

NameCITSA 2007 - Int. Conference on Cybernetics and Information Technologies, Systems and Applications and CCCT 2007 - Int. Conference on Computing, Communications and Control Technologies, Proceedings
Volume1

Conference

Conference4th International Conference on Cybernetics and Information Technologies, Systems and Applications, CITSA 2007, Jointly with the 5th International Conference on Computing, Communications and Control Technologies, CCCT 2007
CountryUnited States
CityOrlando, FL
Period07/12/0707/15/07

Keywords

  • Chemical dynamics simulations
  • Cyber infrastructure
  • Grid computing
  • Online animation
  • Seamless integration

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  • Cite this

    Prashant, K., Zhuang, Y., Lourderaj, U., & Hase, W. L. (2007). A grid-based cyber infrastructure for high performance chemical dynamics simulations. In CITSA 2007 - Int. Conference on Cybernetics and Information Technologies, Systems and Applications and CCCT 2007 - Int. Conference on Computing, Communications and Control Technologies, Proceedings (pp. 105-110). (CITSA 2007 - Int. Conference on Cybernetics and Information Technologies, Systems and Applications and CCCT 2007 - Int. Conference on Computing, Communications and Control Technologies, Proceedings; Vol. 1).