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SCF calculations on MIMD type parallel computers

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Summary

One of the key methods in quantum chemistry, the Hartree-Fock SCF method, is performing poorly on typical vector supercomputers. A significant acceleration of calculations of this type requires the development and implementation of a parallel SCF algorithm. In this paper various parallelization strategies are discussed comparing local and global communication management as well as sequential and distributed Fock-matrix updates. Programs based on these algorithms are bench marked on transputer networks and two IBM MIMD prototypes. The portability of the code is demonstrated with the portation of the initial Helios version to other operating systems like Parallel VM/SP and PARIX. Based on the PVM libraries, a platform-independent version has been developed for heterogeneous workstation clusters as well as for massively parallel computers.

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References

  1. INMOS Ltd (1987) The Transputer Family 1987, INMOS Product Information

  2. Almlöf J, Faegri Jr K, Korsell K (1982) J Comp Chem 3:385

    Google Scholar 

  3. Almlöf J, Taylor PR (1984) Dykstra C (Ed.) Advanced theories and computational approaches to the electronic structure of molecules, NATO ASI Series 133:107, Reidel, Dordrecht

    Google Scholar 

  4. Hey AJG (1989) Comp Phys Comm 56:1

    Google Scholar 

  5. Glendinning I, Hey AJG (1987) Comp Phys Comm 45:367

    Google Scholar 

  6. Guest MF, Harrison RJ, Lenthe JH van, Corler LCH van (1987) Theor Chim Acta 71:117

    Google Scholar 

  7. Dupuis M, Watts JD (1987) Theor Chim Acta 71:91

    Google Scholar 

  8. Gadre SR, Kulkarni SA, Limaye AC, Shirsat RN (1991) Z Phys D 18:357

    Google Scholar 

  9. Transputer Development System (D 700 C) Inmos Ltd Bristol

  10. Multitool 5.0 Parsytec GmbH, Aachen

  11. INMOS Ltd. (1988) Occam 2 Reference Manual, Prentice Hall International Series in Computer Science. Prentice Hall, London

    Google Scholar 

  12. McMurchie L, Elbert ST, Langhoff SR, Davidson ER et al. Program MELD, University of Washington, Seattle. Modified version Wedig U

  13. Cooper MD, Hiller IH (1991) J Comput-Aided Mol Des 5:171

    Google Scholar 

  14. Wedig U, Burkhardt A, Schnering HG von (1989) Z Phys D 13:377

    Google Scholar 

  15. Perihelion Software Ltd (1989) The helios operating system. Prentice Hall, London

    Google Scholar 

  16. Wedig U, Burkhardt A, Schnering HG von (1990) Harms U (ed) Supercomputer and chemistry. Springer, Berlin

    Google Scholar 

  17. Harrison RJ, Kendall RA (1991) Theor Chim Acta 79:337

    Google Scholar 

  18. Harrison RJ (1991) Intl J Quantum Chem 40:847

    Google Scholar 

  19. Lüthi HP, Mertz JE, Feyereisen MW, Almlöf JE (1992) J Comput Chem 13:160

    Google Scholar 

  20. Brode S (1991) Harms U (ed) Supercomputers in Chemistry 2:61, Springer, Berlin

    Google Scholar 

  21. Ammann EM, Berbec RR, Bozman G, Faix M, Goldrian GA, Pershing JA, Ruvolo-Chong J, Scholz F (1991) IBM J Res Develop 35:653

    Google Scholar 

  22. PARIX Operating System, Parsytec GmbH, Aachen

  23. Geist A, Beguelin A, Dongarra J, Jiang W, Manchek R, Sunderam V (1993) PVM 3.0 User's Guide and Reference Manual, Oak Ridge National Laboratory, Oak Ridge TN

    Google Scholar 

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Burkhardt, A., Wedig, U. & v. Schnering, H.G. SCF calculations on MIMD type parallel computers. Theoret. Chim. Acta 86, 497–510 (1993). https://doi.org/10.1007/BF01113948

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  • DOI: https://doi.org/10.1007/BF01113948

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