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Schedule: November 12-18th 2005
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Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code

Session: Chemistry and Materials Science

Event Type: Paper, Gordon Bell Finalist

Time: 4:30pm - 5:00pm

Session Chair: Brett M Bode

Speaker(s): Francois Gygi, Erik W. Draeger, Bronis R. de Supinski, Robert K. Yates, Franz Franchetti, Stefan Kral, Juergen Lorenz, Christoph W. Ueberhuber, John A. Gunnels, James C. Sexton

Location: 606-607

Abstract:

We present the first results of First-Principles Molecular Dynamics (FPMD) simulations performed with the Qbox code on the BlueGene/L supercomputer at the Lawrence Livermore National Laboratory. Simulations were performed on up to 32768 nodes of BlueGene/L and are the first FPMD calculations carried out on that scale. Performance measurements yield a strong scaling efficiency of 86% when scaling from 1024 CPUs to 32768 CPUs. The fraction of floating point performance achieved reaches 37% on 4096 CPUs and 24% on 32768 CPUs, corresponding to a sustained performance of 22 TFlops. This application demonstrates for the first time that the large computing power provided by the BlueGene/L computer can be efficiently utilized to perform accurate first-principles molecular dynamics simulations. The wide applicability of FPMD makes this first demonstration relevant to physics, chemistry, biochemistry and nanoscience applications.

This paper can be found in the ACM and IEEE Digital Libaries
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Click here for IEEE



Chair/Speaker Details:

Brett M Bode (Chair)
Ames Laboratory

Francois Gygi
Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA 94551

Erik W. Draeger
Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA 94551

Bronis R. de Supinski
Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA 94551

Robert K. Yates
Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA 94551

Franz Franchetti
Department of Electrical and Computer Engineering, Carnegie Mellon University

Stefan Kral
Institute of Analysis and Scientific Computing, Vienna University of Technology, Vienna, Austria

Juergen Lorenz
Institute of Analysis and Scientific Computing, Vienna University of Technology, Vienna, Austria

Christoph W. Ueberhuber
Institute of Analysis and Scientific Computing, Vienna University of Technology, Vienna, Austria

John A. Gunnels
IBM Thomas J. Watson Research Center, Yorktown Heights, NY

James C. Sexton
IBM Thomas J. Watson Research Center, Yorktown Heights, NY