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Implementation of the ABC Quantum Mechanical Reactive Scattering Program on the EGEE Grid Platform

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Computational Science and Its Applications – ICCSA 2008 (ICCSA 2008)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 5072))

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Abstract

Computer based simulation of quantum mechanical reactive scattering is a CPU intensive process. Despite the small I/O traffic a single simulation requires several thousand CPU hours. The ABC program provides an impelementation for quantum mechanical reaction simulation in such a way that the code can be efficiently ported to parallel computing platforms. The Computational Chemistry and Application Porting Support groups of the EGEE project worked together to create a grid enabled version of the ABC code. The collaboration resulted a Grid application that is capable of using several clusters and storage servers of the EGEE Grid symultaneously, achieving significant speed-up. The application has been ported to EGEE Grid as a parameter study application with the P-GRADE Grid portal. The paper describes the application porting process, the technical analysis and performance of the local and the Grid enabled ABC application.

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References

  1. COMPCHEM, http://compchem.unipg.it

  2. EGEE (Enabling Grids for E-Science in Europe), http://public.eu-egee.org

  3. QDYN is the working group n. 2 of the CMST COST Action D37, http://www.cost.esf.org/index.php?id=189&action_number=D37

  4. Gervasi, O., Laganà, A.: Simbex a Portal for the a priori simulation of crossed beam experiments. Future Generation Computer Systems 20, 703–715 (2004)

    Article  Google Scholar 

  5. GASuC (Grid Application Support Centre), http://www.lpds.sztaki.hu/gasuc

  6. Skouteris, D., Castillo, J.F., Manolopulos, D.E.: ABC: a quantum reactive scattering program. Comp. Phys. Comm. 133, 128–135 (2000)

    Article  MATH  Google Scholar 

  7. P-GRADE Grid Portal: http://portal.p-grade.hu

  8. Sipos, G., Kacsuk, P.: Multi-Grid, Multi-User Workflows in the P-GRADE Portal. Journal of Grid Computing 3(3-4), 221–238 (2006)

    Google Scholar 

  9. P-GRADE Grid Portal developer community, http://sourceforge.net/projects/pgportal/

  10. gLite, http://glite.web.cern.ch/glite

  11. Schatz, G.C.: Quantum reactive scattering using hyperspherical coordinates: results for H + H2 and Cl + HCl. Chem. Phys. Lett. 150, 92–98 (1998)

    Article  Google Scholar 

  12. Manolopulos, D.E.: An improved log derivative method for inelastic scattering. J. Chem. Phys. 85, 6425–6429 (1986)

    Article  Google Scholar 

  13. Pack, R.T., Parker, G.A.: Quantum scattering in the three dimentions using hyperspherical (APH) coordinates. Theory. J. Chem. Phys. 87, 3888–3921 (1987)

    Google Scholar 

  14. Skodje, R.T., Skouteris, D., Manolopulos, D.E., Lee, S.-H., Dong, F., Liu, K.: Resonance-mediated chemical reaction: F + HD to HF + D. J. Chem. Phys. 112, 4536–4552 (2000)

    Article  Google Scholar 

  15. Stark, K., Werner, H.-J.: An accurate multireference configuration interaction (MRCI) calculation of the potential energy surface for the F + H2 HF + H reaction. J. Chem. Phys. 104, 6515 (1996)

    Article  Google Scholar 

  16. Castillo, J.F., Manolopulos, D.E.: Quantum mechanical angular distributions for the F+HD reaction. Faraday Discuss. Chem. Soc. 110, 119–138 (1998)

    Article  Google Scholar 

  17. Laganà, A., Crocchianti, S., Ochoa de Aspuru, G., Gargano, R., Parker, G.A.: Parallel time independent quantum calculations of atom diatom reactivity. In: Waśniewski, J., Madsen, K., Dongarra, J. (eds.) PARA 1995. LNCS, vol. 1041, pp. 361–370. Springer, Heidelberg (1996)

    Google Scholar 

  18. Bolloni, A., Riganelli, A., Crocchianti, S., Laganà, S.: A model for parallel one dimensional eigenvalues and eigenfunctions calculations. In: Alexandrov, V.N., Dongarra, J. (eds.) PVM/MPI 1998. LNCS, vol. 1497, pp. 331–339. Springer, Heidelberg (1998)

    Chapter  Google Scholar 

  19. Laganà, A., Crocchianti, S., Bolloni, A., Piermarini, V., Baraglia, R., Ferrini, R., Laforenza, D.: Computational granularity and parallel models to scale up reactive scattering calculations. Comp. Phys. Comm. 128, 295–314 (2000)

    Article  MATH  Google Scholar 

  20. Laganà, A.: Innovative computing and detailed properties of elementary reactions using time independent approaches. Comp. Phys. Comm. 116, 1–16 (1999)

    Article  MATH  Google Scholar 

  21. Thain, D., Tannenbaum, T., Livny, M.: Condor and the Grid in Fran Berman. In: Hey, A.J.G., Fox, G. (eds.) Grid Computing: Making The Global Infrastructure a Reality, pp. 299–336. John Wiley, Chichester (2003)

    Google Scholar 

  22. Multi-Grid installation of P-GRADE Portal, http://portal.p-grade.hu/multi-grid

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Perugia, Perugia, Italy

    Dimitrios Skouteris, Alessandro Costantini & Antonio Laganà

  2. MTA SZTAKI, Computer and Automation Research Institute, Hungarian Academy of Sciences, P.O. Box 63., H-1518, Hungary

    Gergely Sipos, Ákos Balaskó & Péter Kacsuk

Authors
  1. Dimitrios Skouteris
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  2. Alessandro Costantini
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  3. Antonio Laganà
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  4. Gergely Sipos
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  5. Ákos Balaskó
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  6. Péter Kacsuk
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Editor information

Osvaldo Gervasi Beniamino Murgante Antonio Laganà David Taniar Youngsong Mun Marina L. Gavrilova

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Skouteris, D., Costantini, A., Laganà, A., Sipos, G., Balaskó, Á., Kacsuk, P. (2008). Implementation of the ABC Quantum Mechanical Reactive Scattering Program on the EGEE Grid Platform. In: Gervasi, O., Murgante, B., Laganà, A., Taniar, D., Mun, Y., Gavrilova, M.L. (eds) Computational Science and Its Applications – ICCSA 2008. ICCSA 2008. Lecture Notes in Computer Science, vol 5072. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-69839-5_84

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  • DOI: https://doi.org/10.1007/978-3-540-69839-5_84

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-69838-8

  • Online ISBN: 978-3-540-69839-5

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