IDEAS home Printed from https://ideas.repec.org/h/spr/sprchp/978-3-540-35074-3_12.html
   My bibliography  Save this book chapter

Atomistic Simulations on Scalar and Vector Computers

In: High Performance Computing on Vector Systems

Author

Listed:
  • Franz Gähler

    (University of Stuttgart, Institute for Theoretical and Applied Physics)

  • Katharina Benkert

    (High Performance Computing Center Stuttgart (HLRS))

Abstract

Large scale atomistic simulations are feasible only with classical effective potentials. Nevertheless, even for classical simulations some ab-initio computations are often necessary, e.g. for the development of potentials or the validation of the results. Ab-initio and classical simulations use rather different algorithms and make different requirements on the computer hardware. We present performance comparisons for the DFT code VASP and our classical molecular dynamics code IMD on different computer architectures, including both clusters of microprocessors and vector computers. VASP performs excellently on vector machines, whereas IMD is better suited for large clusters of microprocessors. We also report on our efforts to make IMD perform well even on vector machines.

Suggested Citation

  • Franz Gähler & Katharina Benkert, 2006. "Atomistic Simulations on Scalar and Vector Computers," Springer Books, in: Michael Resch & Thomas Bönisch & Katharina Benkert & Wolfgang Bez & Toshiyuki Furui & Yoshiki Seo (ed.), High Performance Computing on Vector Systems, pages 173-186, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-35074-3_12
    DOI: 10.1007/3-540-35074-8_12
    as

    Download full text from publisher

    To our knowledge, this item is not available for download. To find whether it is available, there are three options:
    1. Check below whether another version of this item is available online.
    2. Check on the provider's web page whether it is in fact available.
    3. Perform a
    for a similarly titled item that would be available.

    More about this item

    Keywords

    ;
    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:sprchp:978-3-540-35074-3_12. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.