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Parallelization of a Density Functional Program for Monte-Carlo Simulation of Large Molecules

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Vector and Parallel Processing — VECPAR 2000 (VECPAR 2000)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 1981))

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Abstract

A first-principles program designed to compute, among other quantum-mechanical observables, the total energy of a given molecule, is efficiently parallelized using MPI as the underlying communication layer.The resulting program fully distributes CPU and memory among the available processes, making it possible to perform large-scale Monte- Carlo Simulated Annealing computations of very large molecules, exceeding the limits usually attainable by similar programs.

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Author information

Authors and Affiliations

  1. Departamento de Física da Universidade, 3000 Coimbra, Portugal

    Jorge M. Pacheco

  2. Departamento de Física, Instituto Superior Técnico, Av.R ovisco Pais, 1049-001, Lisboa, Portugal

    José Luis Martins

  3. INESC, Rua Alves Redol, 9, 1000-029, Lisboa, Portugal

    José Luis Martins

Authors
  1. Jorge M. Pacheco
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  2. José Luis Martins
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Editor information

Editors and Affiliations

  1. Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465, Porto, Portugal

    José M. L. M. Palma

  2. Department of Computer Science, University of Tennessee, 37996-1301, Knoxville, TN, USA

    Jack Dongarra

  3. Departamento de Sistemas Informáticos y Computación, Universidad Politécnica de Valencia, Camino de Vera, s/n, Apartado 22012, E-46020, Valencia, Spain

    Vicente Hernández

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© 2001 Springer-Verlag Berlin Heidelberg

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Pacheco, J.M., Martins, J.L. (2001). Parallelization of a Density Functional Program for Monte-Carlo Simulation of Large Molecules. In: Palma, J.M.L.M., Dongarra, J., Hernández, V. (eds) Vector and Parallel Processing — VECPAR 2000. VECPAR 2000. Lecture Notes in Computer Science, vol 1981. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44942-6_19

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  • DOI: https://doi.org/10.1007/3-540-44942-6_19

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-41999-0

  • Online ISBN: 978-3-540-44942-3

  • eBook Packages: Springer Book Archive

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