Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform

Authors:
Francois Gygi;Erik W. Draeger;Martin Schulz;Bronis R. de Supinski;John A. Gunnels;Vernon Austel;James C. Sexton;Franz Franchetti;Stefan Kral;Christoph W. Ueberhuber;Juergen Lorenz
Affiliations:
University of California, Davis, Davis, CA;Lawrence Livermore National Laboratory, Livermore, CA;Lawrence Livermore National Laboratory, Livermore, CA;Lawrence Livermore National Laboratory, Livermore, CA;IBM Thomas J. Watson Research Center, Yorktown Heights, NY;IBM Thomas J. Watson Research Center, Yorktown Heights, NY;IBM Thomas J. Watson Research Center, Yorktown Heights, NY;Carnegie Mellon University, Pittsburgh, PA;Vienna University of Technology, Vienna, Austria;Vienna University of Technology, Vienna, Austria;Vienna University of Technology, Vienna, Austria
Venue:
Proceedings of the 2006 ACM/IEEE conference on Supercomputing
Year:
2006

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Abstract

First-principles simulations of high-Z metallic systems using the Qbox code on the BlueGene/L supercomputer demonstrate unprecedented performance and scaling for a quantum simulation code. Specifically designed to take advantage of massively-parallel systems like BlueGene/L, Qbox demonstrates excellent parallel efficiency and peak performance. A sustained peak performance of 207.3 TFlop/s was measured on 65,536 nodes, corresponding to 56.5% of the theoretical full machine peak using all 128k CPUs.