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 Click here for ACM 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