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Thoughts on Vectorized Algorithms for Molecular Dynamics

  • D. C. Rapaport
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 45)

Abstract

The nature of the algorithms used in molecular dynamics simulation as well as the benefits and limitations of vector processing are reviewed, and methods for efficiently matching the computations to the computers are discussed.

Keywords

Data Item Interaction Range Machine Instruction Neighbor List Scalar Computer 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    Molecular Dynamics Simulation of Statistical Mechanical Systems, Proceedings of the International School of Physics “Enrico Fermi”, Course XCVII, Varenna, 1985, eds. G. Ciccotti and W.G. Hoover (North-Holland, Amsterdam, 1986).Google Scholar
  2. 2.
    M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids ( Oxford University Press, Oxford, 1987 ).MATHGoogle Scholar
  3. 3.
    R.W. Hockney and C.R. Jesshope, Parallel Computers, 2nd edn. ( Adam Hilger, Bristol, 1988 ).MATHGoogle Scholar
  4. 4.
    R.W. Hockney and J.W. Eastwood, Computer Simulation Using Particles ( McGraw-Hill, New York, 1981 ).Google Scholar
  5. 5.
    J.-P. Hansen, in ref. /1/, p.89.Google Scholar
  6. 6.
    D.C. Rapaport, Computer Phys. Repts. 9, 1 (1988).CrossRefADSGoogle Scholar
  7. 7.
    S. Brode and R. Alrichs, Computer Phys. Comm. 42, 51 (1986).CrossRefADSGoogle Scholar
  8. 8.
    B.J. Alder and T.E. Wainwright, J. Chem. Phys. 31, 459 (1959).CrossRefADSMathSciNetGoogle Scholar
  9. 9.
    D.C. Rapaport, J. Comput. Phys. 34, 184 (1980).CrossRefADSGoogle Scholar
  10. 10.
    L. Verlet, Phys. Rev. 159, 98 (1967).CrossRefADSGoogle Scholar
  11. 11.
    D.E. Knuth, Fundamental Algorithms ( Addison-Wesley, Reading, 1968 ).MATHGoogle Scholar
  12. 12.
    D.C. Rapaport, Phys. Rev. A 36, 3288 (1987).CrossRefADSGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1990

Authors and Affiliations

  • D. C. Rapaport
    • 1
  1. 1.Physics DepartmentBar-Ilan UniversityRamat-GanIsrael

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