Hierarchical petascale simulation framework for stress corrosion cracking

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Author

P. Vashishta, R.K. Kalia, A. Nakano, E. Kaxiras, A. Grama, G. Lu, S. Eidenbenz, A.F. Voter, R.Q. Hood, J.A. Moriarty, L.H. Yang

Entry type

article

Abstract

The goal of this SciDAC project is to develop a scalable parallel and distributed computational framework consisting of methods, algorithms, and integrated software tools for: 1) multi Tera-to-Petascale simulations with quantum-level accuracy; 2) multimillion-to-multibillion-to-trillion atom molecular dynamics (MD) simulations based on density functional theory (DFT) and temperature dependent model generalized pseudopotential theory; 3) quasicontinuum (QC) method embedded with classical atomistic and quantum simulations based on DFT; and 4) accelerated molecular dynamics (AMD) coupled with hierarchical atomistic/QC simulations to reach macroscopic length and time scales relevant to SCC. Scalability is being achieved beyond 105 processors through linear-scaling algorithms and performance-optimization techniques. We are employing automated model transitioning to embed higher fidelity simulations concurrently inside coarser simulations only when and where they are required. Each scale and model has well-defined error bounds with controlled error propagation across the scales and models to estimate uncertainty in predictions.

URL

http://www.iop.org/EJ/abstract/1742-6596/78/1/012036

Journal

Journal of Physics: Conference Series

Key alpha

Grama

Publication Date

0000-00-00

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@Article{ Grama,
	title = "Hierarchical petascale simulation framework for stress corrosion cracking",
	author = "P. Vashishta, R.K. Kalia, A. Nakano, E. Kaxiras, A. Grama, G. Lu, S. Eidenbenz, A.F. Voter, R.Q. Hood, J.A. Moriarty, L.H. Yang",
	journal = "Journal of Physics: Conference Series",
	abstract = "The goal of this SciDAC project is to develop a scalable parallel and distributed computational framework consisting of methods, algorithms, and integrated software tools for: 1) multi Tera-to-Petascale simulations with quantum-level accuracy; 2) multimillion-to-multibillion-to-trillion atom molecular dynamics (MD) simulations based on density functional theory (DFT) and temperature dependent model generalized pseudopotential theory; 3) quasicontinuum (QC) method embedded with classical atomistic and quantum simulations based on DFT; and 4) accelerated molecular dynamics (AMD) coupled with hierarchical atomistic/QC simulations to reach macroscopic length and time scales relevant to SCC. Scalability is being achieved beyond 105 processors through linear-scaling algorithms and performance-optimization techniques. We are employing automated model transitioning to embed higher fidelity simulations concurrently inside coarser simulations only when and where they are required. Each scale and model has well-defined error bounds with controlled error propagation across the scales and models to estimate uncertainty in predictions.",
	url = "http://www.iop.org/EJ/abstract/1742-6596/78/1/012036",
}