New scalability frontiers in ab initio electronic structure calculations using the BG/L supercomputer

Authors:
Constantine Bekas;Alessandro Curioni;Wanda Andreoni
Affiliations:
IBM Research, Zurich Research Laboratory, Rüschlikon, Switzerland;IBM Research, Zurich Research Laboratory, Rüschlikon, Switzerland;IBM Research, Zurich Research Laboratory, Rüschlikon, Switzerland
Venue:
PARA'06 Proceedings of the 8th international conference on Applied parallel computing: state of the art in scientific computing
Year:
2006

Citing 1
Cited 1

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Abstract

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.