Large-scale first-principles molecular dynamics simulations on the BlueGene/L platform using the qbox code

Proceedings of the International Conference on Supercomputing

Volumn 2005-November, Issue , 2005, Pages

  Gygi, François ^a   Draeger, Erik W ^a   de Supinski, Bronis R ^a   Yates, Robert K ^a   Franchetti, Franz ^b   Kral, Stefan ^c   Lorenz, Juergen ^c   Ueberhuber, Christoph W ^c   Gunnels, John A ^d   Sexton, James C ^d  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

^c VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^d IBM T J WATSON RESEARCH CENTER   (United States)

Author keywords

Ab initio simulations; BlueGene L; Electronic structure; First principles simulations; Molecular dynamics; Parallel computing

Indexed keywords

MOLECULAR DYNAMICS; PARALLEL PROCESSING SYSTEMS; PROGRAM PROCESSORS; SUPERCOMPUTERS;

AB INITIO SIMULATIONS; BLUEGENE/L; DYNAMIC APPLICATIONS; ELECTRONIC.STRUCTURE; FIRST PRINCIPLES MOLECULAR DYNAMICS; FIRST-PRINCIPLES SIMULATIONS; LARGE-SCALE PARALLEL PLATFORMS; LARGE-SCALES; PARALLEL COM- PUTING; PERFORMANCE;

ELECTRONIC STRUCTURE;

EID: 34548261053     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1109/SC.2005.40     Document Type: Conference Paper

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