New Scalability Frontiers in Ab Initio Electronic Structure Calculations Using the BG/L Supercomputer

  • Constantine Bekas
  • Alessandro Curioni
  • Wanda Andreoni
Part of the Lecture Notes in Computer Science book series (LNCS, volume 4699)


In recent years the BlueGene/L supercomputer (BG/L) has significantly extended the computational frontiers in several important problems of science and engineering. In this paper we focus on ab initio electronic structure calculations, which have enabled accurate modeling and prediction of the properties of materials by using first principle quantum-mechanical calculations. We report our progress in scaling the CPV code on EPFL’s recently installed BG/L system using a Task Group (TG) hierarchical parallelization strategy for 3D FFTs. We illustrate that TG permits scaling of the 3D FFTs to the extent that the dense linear algebra kernels dominate in the overall cost.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2007

Authors and Affiliations

  • Constantine Bekas
    • 1
  • Alessandro Curioni
    • 1
  • Wanda Andreoni
    • 1
  1. 1.IBM Research, Zurich Research Laboratory, Säumerstrasse 4, Rüschlikon, CH-8803Switzerland

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