Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code

Authors:
Francois Gygi;Robert K. Yates;Juergen Lorenz;Erik W. Draeger;Franz Franchetti;Christoph W. Ueberhuber;Bronis R. de Supinski;Stefan Kral;John A. Gunnels;James C. Sexton
Affiliations:
Lawrence Livermore National Laboratory;Lawrence Livermore National Laboratory;Vienna University of Technology;Lawrence Livermore National Laboratory;Carnegie Mellon University;Vienna University of Technology;Lawrence Livermore National Laboratory;Vienna University of Technology;IBM T.J. Watson Research Center;IBM T.J. Watson Research Center
Venue:
SC '05 Proceedings of the 2005 ACM/IEEE conference on Supercomputing
Year:
2005

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Abstract

We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L supercomputer. Qbox is an FPMD implementation specifically designed for large-scale parallel platforms such as BlueGene/L. Strong scaling tests for a Materials Science application show an 86% scaling efficiency between 1024 and 32,768 CPUs. Measurements of performance by means of hardware counters show that 36% of the peak FPU performance can be attained.