• DocumentCode
    792153
  • Title

    Parallelizing molecular dynamics programs for distributed-memory machines

  • Author

    Hwang, Yuan-Shin ; Das, Raja ; Saltz, Joel H. ; Hodoscek, M. ; Brooks, Bernard R.

  • Author_Institution
    Maryland Univ., College Park, MD, USA
  • Volume
    2
  • Issue
    2
  • fYear
    1995
  • Firstpage
    18
  • Lastpage
    29
  • Abstract
    Using a data-parallel strategy to parallelize molecular dynamics programs makes it possible to simulate very large molecules on large numbers of processors. Applying on appropriate combination of data partitioning and iteration distribution algorithms not only optimizes communication overheads but also achieves good load balance, and hence good performance
  • Keywords
    digital simulation; distributed memory systems; iterative methods; molecular dynamics method; parallel programming; physics computing; resource allocation; communication overhead optimization; data partitioning; data-parallel strategy; distributed-memory machines; iteration distribution algorithms; load balance; molecular dynamics program parallelization; performance; Algorithm design and analysis; Atomic measurements; Chaotic communication; Concurrent computing; Educational institutions; Libraries; Matrix decomposition; Multiprocessing systems; Partitioning algorithms; Sparse matrices;
  • fLanguage
    English
  • Journal_Title
    Computational Science & Engineering, IEEE
  • Publisher
    ieee
  • ISSN
    1070-9924
  • Type

    jour

  • DOI
    10.1109/99.388949
  • Filename
    388949
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=792153