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

Published: 11 November 2006 Publication History

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.

References

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For a review, see e.g. F. Gygi and G. Galli, "Ab initio simulations in extreme conditions", Materials Today 8, 26--32 (2005).
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N. R. Adiga et al., "An overview of the BlueGene/L supercomputer" SC2002 - High Performance Networking and Computing, 2002.
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Graphs in Figure 2 were generated with YED (http://www.yworks.com/).

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cover image ACM Conferences
SC '06: Proceedings of the 2006 ACM/IEEE conference on Supercomputing
November 2006
746 pages
ISBN:0769527000
DOI:10.1145/1188455
Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]

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Published: 11 November 2006

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Author Tags

  1. BlueGene/L
  2. Qbox
  3. ab initio simulations
  4. electronic structure
  5. first-principles molecular dynamics
  6. parallel computing

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SC '06 Paper Acceptance Rate 54 of 239 submissions, 23%;
Overall Acceptance Rate 1,516 of 6,373 submissions, 24%

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