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Parallel tight-binding molecular dynamics code based on integration of HPF and optimized parallel libraries

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Applied Parallel Computing Large Scale Scientific and Industrial Problems (PARA 1998)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 1541))

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Abstract

In this paper we describe the parallelization of a molecular dynamics code, based on a Tight-Binding Hamiltonian, on a DMMP parallel platform. The data-parallel implementation has been carried out within the HPF framework, and tested on IBM SP2 architectures. The integration of an optimized parallel library routine (PESSL) for the full diagonalization of large symmetric matrices is also described. The scalability of this approach, the performance of the parallel code and that of the PESSL routine are shown.

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Authors and Affiliations

  1. Dip. di Ingegneria dell’ Informazione, Second University of Naples, (Italy)

    B. Di Martino

  2. Inst. for Software Technology and Parallel Systems, University of Vienna, (Austria)

    B. Di Martino

  3. C.R. Casaccia, ENEA-HPCN Project, CP 2400, 00100, Roma AD, (Italy)

    M. Celino & V. Rosato

  4. INFM and Dip. di Scienza dei Materiali, Università di Milano, (Italy)

    L. Colombo

  5. IBM Italia, Roma, (Italy)

    M. Briscolini & S. Filippone

Authors
  1. B. Di Martino
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  2. M. Celino
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  3. M. Briscolini
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  4. L. Colombo
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  5. S. Filippone
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  6. V. Rosato
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Editor information

Bo Kågström Jack Dongarra Erik Elmroth Jerzy Waśniewski

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© 1998 Springer-Verlag Berlin Heidelberg

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Di Martino, B., Celino, M., Briscolini, M., Colombo, L., Filippone, S., Rosato, V. (1998). Parallel tight-binding molecular dynamics code based on integration of HPF and optimized parallel libraries. In: Kågström, B., Dongarra, J., Elmroth, E., Waśniewski, J. (eds) Applied Parallel Computing Large Scale Scientific and Industrial Problems. PARA 1998. Lecture Notes in Computer Science, vol 1541. Springer, Berlin, Heidelberg . https://doi.org/10.1007/BFb0095326

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  • DOI: https://doi.org/10.1007/BFb0095326

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-65414-8

  • Online ISBN: 978-3-540-49261-0

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