Session G27: Focus Session: Novel Computational Algorithms II

8:00 AM–11:00 AM, Tuesday, March 14, 2006
Baltimore Convention Center - 324

Sponsoring Unit: DCOMP
Chair: Barry Schneider, National Science Foundation

Abstract ID: BAPS.2006.MAR.G27.6

Abstract: G27.00006 : Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Computer

9:48 AM–10:00 AM

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Authors:

  Francois Gygi
    (University of California Davis, Davis, CA 95616)

  Erik W. Draeger
    (Lawrence Livermore National Laboratory, Livermore, CA 94551)

We present the results of large-scale First-Principles Molecular Dynamics (FPMD) simulations performed on the BlueGene/L computer, using up to 65,536 processors. Simulations involving 1000 molybdenum atoms were carried out using the Qbox code with non-local, norm-conserving pseudopotentials. A parallel efficiency of 85{\%} can be attained when solving the same problem on partitions ranging from 512 nodes to 32,768 nodes. When using 65,536 processors, a floating point performance of 64 Tflops is reached. Optimization of the logical-to-physical mapping of tasks is essential in order to achieve this performance on the BlueGene/L torus architecture. We discuss the challenges encountered when implementing FPMD in the plane-wave, pseudopotential formalism on 10,000 processors and beyond. Part of this work was performed under the auspices of the U.S. Dept. of Energy at the University of California/Lawrence Livermore National Laboratory under contract no. W-7405-Eng-48.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.G27.6