Computational Chemistry at the Petascale: Are We There Yet?

Apra, Edoardo; Harrison, Richard J; Tipparaju, Vinod; Vazquez-Mayagoitia, Alvaro

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

Computational Chemistry at the Petascale: Are We There Yet?

Journal Article · Sun Feb 01 04:00:00 EST 2009 · Journal of Physics. Conference Series

DOI:https://doi.org/10.1088/1742-6596/180/1/012027· OSTI ID:982191

Apra, Edoardo ^[1]; Harrison, Richard J ^[1]; Tipparaju, Vinod ^[1]; Vazquez-Mayagoitia, Alvaro ^[1]

ORNL

We have run computational chemistry calculations approaching the Petascale level of performance ({approx}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.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL)

Sponsoring Organization:: DOE Office of Science; USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 982191

Journal Information:: Journal of Physics. Conference Series, Journal Name: Journal of Physics. Conference Series Journal Issue: 1 Vol. 180; ISSN 1742-6588; ISSN 1742-6596

Country of Publication:: United States

Language:: English

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