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

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

doi:10.1145/1188455.1188502

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

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

62 Scopus citations

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.

Original language	English
Title of host publication	Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06
DOIs	https://doi.org/10.1145/1188455.1188502
State	Published - 2006
Externally published	Yes

Publication series

Name	Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06

Keywords

Ab initio simulations
BlueGene/L
Electronic structure
First-principles molecular dynamics
Parallel computing
Qbox

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10.1145/1188455.1188502

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Gygi, F., Draeger, E. W., Schulz, M., De Supinski, B. R., Gunnels, J. A., Austel, V., Sexton, J. C., Franchetti, F., Kral, S., Ueberhuber, C. W., & Lorenz, J. (2006). Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform. In Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06 Article 1188502 (Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06). https://doi.org/10.1145/1188455.1188502

@inproceedings{e54abd8fe75d443d9b4b498afa85304c,

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

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.",

keywords = "Ab initio simulations, BlueGene/L, Electronic structure, First-principles molecular dynamics, Parallel computing, Qbox",

author = "Francois Gygi and Draeger, {Erik W.} and Martin Schulz and {De Supinski}, {Bronis R.} and Gunnels, {John A.} and Vernon Austel and Sexton, {James C.} and Franz Franchetti and Stefan Kral and Ueberhuber, {Christoph W.} and Juergen Lorenz",

year = "2006",

doi = "10.1145/1188455.1188502",

language = "English",

isbn = "0769527000",

series = "Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06",

booktitle = "Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06",

}

Gygi, F, Draeger, EW, Schulz, M, De Supinski, BR, Gunnels, JA, Austel, V, Sexton, JC, Franchetti, F, Kral, S, Ueberhuber, CW & Lorenz, J 2006, Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform. in Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06., 1188502, Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06. https://doi.org/10.1145/1188455.1188502

Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform. / Gygi, Francois; Draeger, Erik W.; Schulz, Martin et al.
Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06. 2006. 1188502 (Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform

AU - Gygi, Francois

AU - Draeger, Erik W.

AU - Schulz, Martin

AU - De Supinski, Bronis R.

AU - Gunnels, John A.

AU - Austel, Vernon

AU - Sexton, James C.

AU - Franchetti, Franz

AU - Kral, Stefan

AU - Ueberhuber, Christoph W.

AU - Lorenz, Juergen

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

KW - Ab initio simulations

KW - BlueGene/L

KW - Electronic structure

KW - First-principles molecular dynamics

KW - Parallel computing

KW - Qbox

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DO - 10.1145/1188455.1188502

M3 - Conference contribution

AN - SCOPUS:34548239117

SN - 0769527000

SN - 9780769527000

T3 - Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06

BT - Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06

ER -

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

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