Abstract
In this chapter we present the new capabilities of QosCosGrid (QCG) middleware for advanced job and resource management in the grid environment. By connecting many computing clusters together, QosCosGrid offers easy-to-use mapping, execution and monitoring capabilities for a variety of complex computations, such as parameter sweep, workflows, MPI or hybrid MPI-OpenMP as well as multiscale simulations. Thanks to QosCosGrid, large-scale programming models written in Fortran, C, C++ or Java can be automatically distributed over a network of computing resources with guaranteed Quality of Service – for example guaranteed startup time of a job. Consequently, applications can be run at specified periods with reduced execution time and waiting times. This enables more complex problem instances to be addressed. In order to prove the usefulness of the new functionality of QosCosGrid a detailed description of the system along with a real use case scenario from the quantum chemistry science domain will be presented in this chapter.
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References
Agullo, E., Coti, C., Herault, T., Langou, J., Peyronnet, S., Rezmerita, A., Cappello, F., Dongarra, J.: QCG-OMPI: MPI Applications on Grids. Future Gener. Comput. Syst. 27, 357–369 (2011)
Bachorz, R., Komasa, J.: Variational calculations on H2+ using exponentially correlated Gaussian wave functions. Computational Methods in Science and Technology 11(1), 5–9 (2005)
Boys, S.F.: The Integral Formulae for the Variational Solution of the Molecular Many-Electron Wave Equations in Terms of Gaussian Functions with Direct Electronic Correlation. Royal Society of London Proceedings Series A 258, 402–411 (1960)
Cencek, W., Komasa, J., Rychlewski, J.: High-performance Computing in Molecular Sciences. In: Handbook on Parallel and Distributed Processing, p. 205. Springer, Heidelberg (2000)
Cencek, W., Rychlewski, J.: Many-electron Explicitly Correlated Gaussian Functions. I. General Theory and Test Results 98(2), 1252–1261 (1993)
Cencek, W., Szalewicz, K.: Ultra-high Accuracy Calculations for Hydrogen Molecule and Helium Dimer. International Journal of Quantum Chemistry 108, 2191–2198 (2008)
Ciepiela, E., Nowakowski, P., Kocot, J., Harężlak, D., Gubała, T., Meizner, J., Kasztelnik, M., Bartyński, T., Malawski, M., Bubak, M.: Managing Entire Lifecycles of e-Science Applications in GridSpace2 Virtual Laboratory – from Motivation through Idea to Operable Web-Accessible Environment Built on Top of PL-Grid e-Infrastructure. In: Bubak, M., Szepieniec, T., Wiatr, K. (eds.) PL-Grid 2011. LNCS, vol. 7136, pp. 228–239. Springer, Heidelberg (2012)
Dziubecki, P., Grabowski, P., Krysiński, M., Kuczyński, T., Kurowski, K., Piontek, T., Szejnfeld, D.: Online Web-Based Science Gateway for Nanotechnology Research. In: Bubak, M., Szepieniec, T., Wiatr, K. (eds.) PL-Grid 2011. LNCS, vol. 7136, pp. 205–216. Springer, Heidelberg (2012)
Kravtsov, V., Bar, P., Carmeli, D., Schuster, A., Swain, M.: A scheduling framework for large-scale, parallel, and topology-aware applications. Journal of Parallel and Distributed Computing 70(9), 983–992 (2010)
Kurowski, K., Ludwiczak, B., Nabrzyski, J., Oleksiak, A., Pukacki, J.: Dynamic Grid Scheduling with Job Migration and Rescheduling in the GridLab Resource Management System. Sci. Program. 12, 263–273 (2004)
Kurowski, K., de Back, W., Dubitzky, W., Gulyás, L., Kampis, G., Mamonski, M., Szemes, G., Swain, M.: Complex System Simulations with QosCosGrid. In: Allen, G., Nabrzyski, J., Seidel, E., van Albada, G.D., Dongarra, J., Sloot, P.M.A. (eds.) ICCS 2009, Part I. LNCS, vol. 5544, pp. 387–396. Springer, Heidelberg (2009)
Kurowski, K., Nabrzyski, J., Oleksiak, A., Weglarz, J.: Grid Scheduling Simulations with GSSIM. In: Proceedings of the 13th International Conference on Parallel and Distributed Systems, vol. 02, pp. 1–8. IEEE Computer Society, Washington, DC, USA (2007)
Kurowski, K., Oleksiak, A., Weglarz, J.: Multicriteria, Multi-user Scheduling in Grids with Advance Reservation. J. of Scheduling 13, 493–508 (2010)
Laure, E., Grandi, C., Fisher, S., Frohner, A., Kunszt, P., Krenek, A., Mulmo, O., Pacini, F., Prelz, F., White, J., Barroso, M., Buncic, P., Byrom, R., Cornwall, L., Craig, M., Di Meglio, A., Djaoui, A., Giacomini, F., Hahkala, J., Hemmer, F., Hicks, S., Edlund, A., Maraschini, A., Middleton, R., Sgaravatto, M., Steenbakkers, M., Walk, J., Wilson, A.: Programming the Grid with gLite. In: Computational Methods in Science and Technology (2006)
Powell, M.J.D.: An Efficient Method for Finding the Minimum of a Function of Several Variables Without Calculating Derivatives. The Computer Journal 7(2), 155–162 (1964)
Press, W.H., Flannery, B.P., Teukolsky, S.A., Vetterling, W.T.: Numerical Recipes in Fortran 77: The Art of Scientific Computing, 2nd edn. Cambridge University Press (September 1992)
Przybytek, M., Cencek, W., Komasa, J., Łach, G., Jeziorski, B., Szalewicz, K.: Relativistic and Quantum Electrodynamics Effects in the Helium Pair Potential. Phys. Rev. Lett. 104(18), 183003 (2010)
Singer, K.: The Use of Gaussian (Exponential Quadratic) Wave Functions in Molecular Problems. I. General Formulae for the Evaluation of Integrals. Royal Society of London Proceedings Series A 258, 412–420 (1960)
Streit, A., Erwin, D., Mallmann, D., Menday, R., Rambadt, M., Riedel, M., Romberg, M., Schuller, B., Wieder, P.: UNICORE – From Project Results to Production Grids. In: Grid Computing and New Frontiers of High Performance Processing (2005)
Troger, P., Rajic, H., Haas, A., Domagalski, P.: Standardization of an API for Distributed Resource Management Systems. In: Proceedings of the Seventh IEEE International Symposium on Cluster Computing and the Grid, CCGRID 2007, pp. 619–626. IEEE Computer Society, Washington, DC, USA (2007)
Tuecke, S., Welch, V., Engert, D., Pearlman, L., Thompson, M.: Internet X.509 Public Key Infrastructure (PKI) Proxy Certificate Profile. RFC 3820 (Proposed Standard) (June 2004)
HPC Basic Profile Version 1.0, http://www.ogf.org/documents/GFD.114.pdf
OASIS Web Services Notification, http://www.oasis-open.org/committees/tc_home.php?wg_abbrev=wsn
BREIN Project, http://www.eu-brein.com/
GridLab Project, http://www.gridlab.org
MAPPER – Multiscale Applications on European e-Infrastructures, http://www.mapper-project.eu/
PRACE – The Partnership for Advanced Computing in Europe, http://www.prace-project.eu/
QosCosGrid Project, http://biomed.science.ulster.ac.uk/archive/www.qoscosgrid.eu/
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Bosak, B., Komasa, J., Kopta, P., Kurowski, K., Mamoński, M., Piontek, T. (2012). New Capabilities in QosCosGrid Middleware for Advanced Job Management, Advance Reservation and Co-allocation of Computing Resources – Quantum Chemistry Application Use Case. In: Bubak, M., Szepieniec, T., Wiatr, K. (eds) Building a National Distributed e-Infrastructure–PL-Grid. Lecture Notes in Computer Science, vol 7136. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-28267-6_4
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DOI: https://doi.org/10.1007/978-3-642-28267-6_4
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