Computational chemistry at the petascale: Are we there yet?

E. Aprà; R. J. Harrison; W. A. Shelton; V. Tipparaju; A. Vázquez-Mayagoitia

doi:10.1088/1742-6596/180/1/012027

Computational chemistry at the petascale: Are we there yet?

E. Aprà
, R. J. Harrison
, W. A. Shelton
, V. Tipparaju
, A. Vázquez-Mayagoitia

Applied Mathematics and Statistics

Oak Ridge National Laboratory

Research output: Contribution to journal › Conference article › peer-review

9 Scopus citations

Abstract

We have run computational chemistry calculations approaching the Petascale level of performance (∼ 0.5 PFlops). We used the Coupled Cluster CCSD(T) module of the computational chemistry code NWChem to evaluate accurate energetics of water clusters on a 1.4 PFlops Cray XT5 computer.

Original language	English
Article number	012027
Journal	Journal of Physics: Conference Series
Volume	180
Issue number	1
DOIs	https://doi.org/10.1088/1742-6596/180/1/012027
State	Published - 2009

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title = "Computational chemistry at the petascale: Are we there yet?",

abstract = "We have run computational chemistry calculations approaching the Petascale level of performance (∼ 0.5 PFlops). We used the Coupled Cluster CCSD(T) module of the computational chemistry code NWChem to evaluate accurate energetics of water clusters on a 1.4 PFlops Cray XT5 computer.",

author = "E. Apr{\`a} and Harrison, \{R. J.\} and Shelton, \{W. A.\} and V. Tipparaju and A. V{\'a}zquez-Mayagoitia",

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T1 - Computational chemistry at the petascale

T2 - Are we there yet?

AU - Aprà, E.

AU - Harrison, R. J.

AU - Shelton, W. A.

AU - Tipparaju, V.

AU - Vázquez-Mayagoitia, A.

PY - 2009

Y1 - 2009

N2 - We have run computational chemistry calculations approaching the Petascale level of performance (∼ 0.5 PFlops). We used the Coupled Cluster CCSD(T) module of the computational chemistry code NWChem to evaluate accurate energetics of water clusters on a 1.4 PFlops Cray XT5 computer.

AB - We have run computational chemistry calculations approaching the Petascale level of performance (∼ 0.5 PFlops). We used the Coupled Cluster CCSD(T) module of the computational chemistry code NWChem to evaluate accurate energetics of water clusters on a 1.4 PFlops Cray XT5 computer.

UR - https://www.scopus.com/pages/publications/77957057056

U2 - 10.1088/1742-6596/180/1/012027

DO - 10.1088/1742-6596/180/1/012027

M3 - Conference article

AN - SCOPUS:77957057056

SN - 1742-6588

VL - 180

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

IS - 1

M1 - 012027

ER -

Computational chemistry at the petascale: Are we there yet?

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