Automated Generation of Tabular Equations of State with Uncertainty Information
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The move towards extreme-scale computing platforms challenges scientific simula- tions in many ways. Given the recent tendencies in computer architecture development, one needs to reformulate legacy codes in order to cope with large amounts of commu- nication, system faults and requirements of low-memory usage per core. In this work, we develop a novel framework for solving partial differential equa- tions (PDEs) via domain decomposition that reformulates the solution as a state-of- knowledge with a probabilistic interpretation. Such reformulation allows resiliency with respect to potential faults without having to apply fault detection, avoids unnecessary communication and is generally well-positioned for rigorous uncertainty quantification studies that target improvements of predictive fidelity of scientific models. We demon- strate our algorithm for one-dimensional PDE examples where artificial faults have been implemented as bit-flips in the binary representation of subdomain solutions. *Sandia National Laboratories, 7011 East Ave, MS 9051, Livermore, CA 94550 (ksargsy@sandia.gov). t Sandia National Laboratories, Livermore, CA (fnrizzi@sandia.gov). IDuke University, Durham, NC (paul .mycek@duke . edu). Sandia National Laboratories, Livermore, CA (csaft a@sandia.gov). i llSandia National Laboratories, Livermore, CA (knmorri@sandia.gov). II Sandia National Laboratories, Livermore, CA (hnnajm@sandia.gov). **Laboratoire d'Informatique pour la Mecanique et les Sciences de l'Ingenieur, Orsay, France (olm@limsi . f r). ttDuke University, Durham, NC (omar . knio@duke . edu). It Sandia National Laboratories, Livermore, CA (bjdebus@sandia.gov).
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Journal of Computational Physics
Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker-Planck equation. The Fokker-Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. The performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.
Journal of Aerospace Information Systems
In this paper, a series of algorithms are proposed to address the problems in the NASA Langley Research Center Multidisciplinary Uncertainty Quantification Challenge. A Bayesian approach is employed to characterize and calibrate the epistemic parameters based on the available data, whereas a variance-based global sensitivity analysis is used to rank the epistemic and aleatory model parameters. A nested sampling of the aleatory-epistemic space is proposed to propagate uncertainties from model parameters to output quantities of interest.
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The future of extreme-scale computing is expected to magnify the influence of soft faults as a source of inaccuracy or failure in solutions obtained from distributed parallel computations. The development of resilient computational tools represents an essential recourse for understanding the best methods for absorbing the impacts of soft faults without sacrificing solution accuracy. The Rexsss (Resilient Extreme Scale Scientific Simulations) project pursues the development of fault resilient algorithms for solving partial differential equations (PDEs) on distributed systems. Performance analyses of current algorithm implementations assist in the identification of runtime inefficiencies.
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