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From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure

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The Computational Chemistry Grid (CCG) is a three-year, National Middleware Initiative program to develop cyberinfrastructure for the chemistry community. CCG is led by the University of Kentucky and involves collaborating sites at Louisiana State University, Ohio Supercomputing Center, Texas Advanced Computing Center, and the National Center for Supercomputing Applications. This paper discusses experiences developing the CCG cyberinfrastructure in the first year of the project. Special attention is paid to technological issues faced as well as issues raised running the CCG in production. The final section of the paper looks forward to challenges foreseen in the remaining two years.

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  1. WS-I. Web Services Interoperability Organization Basic Profile Version 1.1. Final Material, August 2004.

  2. Milfeld, K., Guiang, C., Pamidighantam, S., Giuliani, J.: Cluster computing through an application-oriented computational chemistry Grid. Proceedings of the 2005 Linux Clusters: The HPC Revolution

  3. Thain, D., Tannenbaum, T., Livny, M.: Condor and the Grid. In: Berman, F., Hey, A.J.G., Fox, G. (eds.) Grid Computing: Making The Global Infrastructure a Reality. Wiley, West Sussex, England (2003)

  4. Czajkowski, K., Foster, I., Karonis, N., Kesselman, C., Martin, S., Smith, W., Tuecke, S.: A resource management architecture for metacomputing systems. In: Feitelson, D., Rudolph, L. (eds.) Job Scheduling Strategies for Parallel Processing (Proceedings of the Fourth International JSSPP Workshop; LNCS #1459), pp. 6282. Springer, Berlin Heidelberg New York (1998)

  5. Allen, G., Davis, K., Dramlitsch, T., Goodale, T., Kelley, I., Lanfermann, G., Novotny, J., Radke, T., Rasul, K., Russell, M., Seidel, E., Wehrens, O.: The GridLab Grid Application Toolkit. HPDC, pp. 411 (2002)

  6. Smith. W.: Improving resource selection and scheduling using predictions. In: Nabrzyski, J., Schopf, J.M., Weglarz, J. (eds.) Grid Resource Management. Norwell, Mass, Kluwer (Fall 2003)

  7. Ainsworth, J., MacLaren, J., Brooke, J.: Implementing a secure, service oriented accounting system for computational economies. Proceedings of the 5th IEEE International Symposium on Cluster Computing and the Grid. Cardiff, Wales. May, 2005

  8. Aloisio, G., Cafaro, M., Epicoco, I., Fiore, S., Lezzi, D., Mirto, M., Mocavero, S.: iGrid, a Novel Grid Information Service, to appear in Proceedings of Advances in Grid Computing - EGC 2005 (European Grid Conference, Amsterdam, The Netherlands, February 14–16, 2005, Revised Selected Papers), Lecture Notes in Computer Science, vol. 3470, pp. 506–515. Springer, Berlin Heidelberg New York (2005)

  9. Chervenak, A., Deelman, E., Foster, I., Guy, L., Hoschek, W., Iamnitchi, A., Kesselman, C., Kunszt, P., Ripenu, M., Schwartzkopf, B., Stocking, H., Stockinger, K., Tierney, B.: Giggle: a framework for constructing scalable replica location services. Proceedings of the IEEE Supercomputing (2002)

  10. Hupfeld, F.: Log-structured storage for efficient weakly-connected replication. Proceedings of the 24th International Conference on Distributed Computing Systems (ICDCS) Workshops (2004)

  11. Rajasekar, A., Wan, M., Moore, R., Schroeder, W., Kremenek, G., Jaheesan, A., Cowart, C., Zhu, B., Chen, S., Olschanowsky, R.: Storage resource broker - managing distributed data in a Grid. Computer Society of India Journal, Special Issue on SAN 33(4), 42–54 (Oct 2003)

    Google Scholar 

  12. Basney, J., Humphrey, M., Welch, V.: The MyProxy online credential repository. Softw. Pract. Exp. 35(9), 801–816 (July 2005)

    Article  Google Scholar 

  13. Aloisio, G., Cafaro, M., Epicoco, I., Fiore, S., Lezzi, D., Mirto, M., Mocavero, S.: Resource and Service Discovery in the iGrid Information Service Proceedings of International Conference on Computational Science and its Applications (ICCSA 2005), vol. 3482, pp. 1–9. Springer, Berlin Heidelberg New York (2005)

  14. Thomas, M., Boisseau, J.: Grid Computing: Making the Global Infrastructure a Reality, Ch 28 Berman, F. Fox, G., Hey, T. (eds.) Wiley, Chichester (2003).

  15. Globus WebPage–GRAM Overview.

  16. Southeastern University Research Association WebPage.

  17. Fleet Numerical Meteorology and Oceanography Center WebPage.

  18. Texas Advanced Computing Center WebPage.

  19. Singapore National Grid Life Science Virtual Community Portal.

  20. Chemistry at KISTI.

  21. European Commission Information Technology Society WebPage

  22. IBM Grid Toolbox WebPage.

  23. OGCD WebPage.

  24. GridLab Project WebPage.

  25. The Web Services Resource Framework.

  26. GridChem Project WebPage.

  27. Asia Pacific BioGrid WebPage.

  28. UTGrid Project WebPage.

  29. TeraGrid WebPage.

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Correspondence to Rion Dooley.

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September 1, 2005.

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Dooley, R., Milfeld, K., Guiang, C. et al. From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure. J Grid Computing 4, 195–208 (2006).

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