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DOE OSTI2017

A New Graphical Dismantling Process Simulation Technology for Flexible Planning of Nuclear Facility

The dismantling of highly radioactive components of the nuclear facility is one of the most difficult activities in decommissioning. In the planning stage, the dismantling scenario including dismantling equipment and processes has a significant effect on the cost and safety of the whole decommissioning. High level radiation of the dismantling object such as a reactor pressure vessel (RPV) and its internals restricts access by human workers, and makes an accident during the dismantling process more difficult to deal with. Decommissioning of nuclear facilities demand a large scale of budget and high level of safety, and therefore the preliminary verification of dismantling scenarios by graphical simulation has special importance at planning stage. In recent years, the manufacturing industry has aggressively adopted the virtual manufacturing technology to verify the facilities and processes with high efficiency. The virtual manufacturing technology was beginning to be adopted in the area of the nuclear facility decommissioning. The dismantling process of the Rotary Specimen Rack (RSR) in the Korea Research Reactor-1 and 2 was established and it was also applied to replace the steam generators on time and on budget in San Onofre Nuclear Generating Station. Current virtual manufacturing technologies are not sufficient for the area of nuclear facility decommissioning because the object segmenting function absolutely required for graphical simulations over various dismantling scenarios is unavailable. This paper proposes a new technology for graphical decommissioning simulator which is able to simulate various dismantling scenarios over nuclear facilities including repetitive object cuttings of heavy and complex structures by applying flexible cutting algorithm.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

A scalable algorithm for the optimization of neural network architectures

In this work, we propose a new scalable method to optimize the architecture of an artificial neural network. The proposed algorithm, called Greedy Search for Neural Network Architecture, aims to determine a neural network with minimal number of layers that is at least as performant as neural networks of the same structure identified by other hyperparameter search algorithms in terms of accuracy and computational cost. Numerical results performed on benchmark datasets show that, for these datasets, our method outperforms state-of-the-art hyperparameter optimization algorithms in terms of attainable predictive performance by the selected neural network architecture, and time-to-solution for the hyperparameter optimization to complete.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Mixed precision s –step Lanczos and conjugate gradient algorithms

Compared to the classical Lanczos algorithm, the s-step Lanczos variant has the potential to improve performance by asymptotically decreasing the synchronization cost per iteration. However, this comes at a price; despite being mathematically equivalent, the s-step variant may behave quite differently in finite precision, potentially exhibiting greater loss of accuracy and slower convergence relative to the classical algorithm. It has previously been shown that the errors in the s-step version follow the same structure as the errors in the classical algorithm, but are amplified by a factor depending on the square of the condition number of the O(s)-dimensional Krylov bases computed in each outer loop. As the condition number of these s-step bases grows (in some cases very quickly) with s, this limits the s values that can be chosen and thus can limit the attainable performance. In this work, we show that if a select few computations in s-step Lanczos are performed in double the working precision, the error terms then depend only linearly on the conditioning of the s-step bases. This has the potential for drastically improving the numerical behavior of the algorithm with little impact on per-iteration performance. Our numerical experiments demonstrate the improved numerical behavior possible with the mixed precision approach, and also show that this improved behavior extends to mixed precision s-step CG. Here, we present preliminary performance results on NVIDIA V100 GPUs that show that the overhead of extra precision is minimal if one uses precisions implemented in hardware.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1985

Theoretical and software considerations for general dynamic analysis using multilevel substructured models

The dynamic analysis of complex structural systems using the finite element method and multilevel substructured models is presented. The fixed-interface method is selected for substructure reduction because of its efficiency, accuracy, and adaptability to restart and reanalysis. This method is extended to reduction of substructures which are themselves composed of reduced substructures. The implementation and performance of the method in a general purpose software system is emphasized. Solution algorithms consistent with the chosen data structures are presented. It is demonstrated that successful finite element software requires the use of software executives to supplement the algorithmic language. The complexity of the implementation of restart and reanalysis porcedures illustrates the need for executive systems to support the noncomputational aspects of the software. It is shown that significant computational efficiencies can be achieved through proper use of substructuring and reduction technbiques without sacrificing solution accuracy. The restart and reanalysis capabilities and the flexible procedures for multilevel substructured modeling gives economical yet accurate analyses of complex structural systems.

Schmidt, R. J.↗

DOE OSTI2015

Simultaneous cryo X-ray ptychographic and fluorescence microscopy of green algae

Trace metals play important roles in normal and in disease-causing biological functions. X-ray fluorescence microscopy reveals trace elements with no dependence on binding affinities (unlike with visible light fluorophores) and with improved sensitivity relative to electron probes. However, X-ray fluorescence is not very sensitive for showing the light elements that comprise the majority of cellular material. Here we show that X-ray ptychography can be combined with fluorescence to image both cellular structure and trace element distribution in frozen-hydrated cells at cryogenic temperatures, with high structural and chemical fidelity. Ptychographic reconstruction algorithms deliver phase and absorption contrast images at a resolution beyond that of the illuminating lens or beam size. Using 5.2-keV X-rays, we have obtained sub-30-nm resolution structural images and similar to 90-nm-resolution fluorescence images of several elements in frozen-hydrated green algae. This combined approach offers a way to study the role of trace elements in their structural context.

Deng, Junjing↗

DOE OSTI2015

Identification of subsurface structures using electromagnetic data and shape priors

We consider the inverse problem of identifying large-scale subsurface structures using the controlled source electromagnetic method. To identify structures in the subsurface where the contrast in electric conductivity can be small, regularization is needed to bias the solution towards preserving structural information. We propose to combine two approaches for regularization of the inverse problem. In the first approach we utilize a model-based, reduced, composite representation of the electric conductivity that is highly flexible, even for a moderate number of degrees of freedom. With a low number of parameters, the inverse problem is efficiently solved using a standard, second-order gradient-based optimization algorithm. Further regularization is obtained using structural prior information, available, e.g., from interpreted seismic data. The reduced conductivity representation is suitable for incorporation of structural prior information. Such prior information cannot, however, be accurately modeled with a gaussian distribution. To alleviate this, we incorporate the structural information using shape priors. The shape prior technique requires the choice of kernel function, which is application dependent. We argue for using the conditionally positive definite kernel which is shown to have computational advantages over the commonly applied gaussian kernel for our problem. Numerical experiments on various test cases show that the methodology is able to identify fairly complex subsurface electric conductivity distributions while preserving structural prior information during the inversion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, we present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm and theoretically exfoliated them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artificial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data (http://www.2dmatpedia.org/).

36 MATERIALS SCIENCE↗

NASA NTRS1995

Adaptive Identification and Characterization of Polar Ionization Patches

Dynamics Explorer 2 (DE 2) spacecraft data are used to detect and characterize polar cap 'ionization patches' loosely defined as large-scale (greater than 100 km) regions where the F region plasma density is significantly enhanced (approx greater than 100%) above the background level. These patches are generally believed to develop in or equatorward of the dayside cusp region and then drift in an antisunward direction over the polar cap. We have developed a flexible algorithm for the identification and characterization of these structures, as a function of scale-size and density enhancement, using data from the retarding potential analyzer, the ion drift meter, and the langmuir probe on board the DE 2 satellite. This algorithm was used to study the structure and evolution of ionization patches as they cross the polar cap. The results indicate that in the altitude region from 240 to 950 km ion density enhancements greater than a factor of 3 above the background level are relatively rare. Further, the ionization patches show a preferred horizontal scale size of 300-400 km. There exists a clear seasonal and universal time dependence to the occurrence frequency of patches with a northern hemisphere maximum centered on the winter solstice and the 1200-2000 UT interval.

Coley, W. R.↗

DOE OSTI2021

cuTS: Scaling Subgraph Isomorphism on Distributed Multi-GPUSystems Using Trie Based Data Structure

Subgraph isomorphism is a pattern-matching algorithm widely used in many domains such as chem-informatics, bioinformatics, databases, and social network analysis. It is computationally expensive and is a proven NP-hard problem. The massive parallelism offered by the GPU hardware is well suited for solving the subgraph isomorphism. However, current GPU implementations are far from the achievable performance. Moreover, the enormous memory requirement of current approaches limits the problem size that can be handled. This work analyzes the fundamental challenges associated with processing the subgraph isomorphism on GPUs and develops an efficient GPU hardware-aware implementation. We also develop a new GPU-friendly trie-based data structure to drastically reduce the intermediate storage space requirement. Hence, our approach runs larger benchmarks than the competitors. We also develop the first distributed sub-graph isomorphism algorithm for GPUs. Our experimental evaluation section demonstrates the efficacy of our approach by comparing the execution time and number of cases that we can handle against the state-of-the-art GPU implementations.

Xiang, Lizhi↗

NASA NTRS2015

Automatic Event Detection in Search for Inter-Moss Loops in IRIS Si IV Slit-Jaw Images

The high-resolution capabilities of the Interface Region Imaging Spectrometer (IRIS) mission have allowed the exploration of the finer details of the solar magnetic structure from the chromosphere to the lower corona that have previously been unresolved. Of particular interest to us are the relatively short-lived, low-lying magnetic loops that have foot points in neighboring moss regions. These inter-moss loops have also appeared in several AIA pass bands, which are generally associated with temperatures that are at least an order of magnitude higher than that of the Si IV emission seen in the 1400 angstrom pass band of IRIS. While the emission lines seen in these pass bands can be associated with a range of temperatures, the simultaneous appearance of these loops in IRIS 1400 and AIA 171, 193, and 211 suggest that they are not in ionization equilibrium. To study these structures in detail, we have developed a series of algorithms to automatically detect signal brightening or events on a pixel-by-pixel basis and group them together as structures for each of the above data sets. These algorithms have successfully picked out all activity fitting certain adjustable criteria. The resulting groups of events are then statistically analyzed to determine which characteristics can be used to distinguish the inter-moss loops from all other structures. While a few characteristic histograms reveal that manually selected inter-moss loops lie outside the norm, a combination of several characteristics will need to be used to determine the statistical likelihood that a group of events be categorized automatically as a loop of interest. The goal of this project is to be able to automatically pick out inter-moss loops from an entire data set and calculate the characteristics that have previously been determined manually, such as length, intensity, and lifetime. We will discuss the algorithms, preliminary results, and current progress of automatic characterization.

loops↗

NASA NTRS1989

Computing the transmission zeros of large space structures

The transmission zeros of a large space structure are frequently computed by means of the general-purpose algorithm of Emami-Naeini and Van Dooren (1982). It is shown that careful exploitation of the special form of the equations of motion of structural dynamics leads to an algorithm that is at least 60 times as fast as this when applied to an undamped structure, and 15 times as fast for a lightly damped one.

Williams, Trevor↗

DOE OSTI2021

Seascape Interface Control Document (V.1)

This paper serves as the Interface Control Document (ICD) for the Seascape automated test harness developed at Sandia National Laboratories. The primary purposes of the Seascape system are: (1) provide a place for accruing large, curated, labeled data sets useful for developing and evaluating detection and classification algorithms (including, but not limited to, supervised machine learning applications) (2) provide an automated structure for specifying, running and generating reports on algorithm performance. Seascape uses GitLab, Nexus, Solr, and Banana, open source codes, together with code written in the Python language, to automatically provision and configure computational nodes, queue up jobs to accomplish algorithms test runs against the stored data sets, gather the results and generate reports which are then stored in the Nexus artifact server.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Seascape Interface Control Document (V. 2)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Seascape Interface Control Document

This paper serves as the Interface Control Document (ICD) for the Seascape automated test harness developed at Sandia National Laboratories. The primary purposes of the Seascape system are: (1) provide a place for accruing large, curated, labeled data sets useful for developing and evaluating detection and classification algorithms (including, but not limited to, supervised machine learning applications) (2) provide an automated structure for specifying, running and generating reports on algorithm performance. Seascape uses GitLab, Nexus, Solr, and Banana, open source software, together with code written in the Python language, to automatically provision and configure computational nodes, queue up jobs to accomplish algorithms test runs against the stored data sets, gather the results and generate reports which are then stored in the Nexus artifact server.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

High-performance computing for flight vehicles; Proceedings of the Symposium, Washington, Dec. 7-9, 1992

The present conference discusses high-performance computing systems for flight vehicles, large-scale simulations on high-performance flight computers and software, multidisciplinary and design/optimization applications of computers, computational electromagnetics and acoustics, the simulation of aircraft powerplant turbomachinery and reacting flows, and flow calculations on parallel machines. Also discussed are direct flow simulation Monte Carlo methods, structural mechanics sensitivity and fracture calculations on parallel machines, grid-generation and advanced algorithms for CFD, advanced solid-mechanics and structures applications, and advancements in flow visualization technology and neural networks.

Noor, Ahmed K.↗

DOE OSTI2013

A multiscale MDCT image-based breathing lung model with time-varying regional ventilation

A novel algorithm is presented that links local structural variables (regional ventilation and deforming central airways) to global function (total lung volume) in the lung over three imaged lung volumes, to derive a breathing lung model for computational fluid dynamics simulation. The algorithm constitutes the core of an integrative, image-based computational framework for subject-specific simulation of the breathing lung. For the first time, the algorithm is applied to three multi-detector row computed tomography (MDCT) volumetric lung images of the same individual. A key technique in linking global and local variables over multiple images is an in-house mass-preserving image registration method. Throughout breathing cycles, cubic interpolation is employed to ensure C{sub 1} continuity in constructing time-varying regional ventilation at the whole lung level, flow rate fractions exiting the terminal airways, and airway deformation. The imaged exit airway flow rate fractions are derived from regional ventilation with the aid of a three-dimensional (3D) and one-dimensional (1D) coupled airway tree that connects the airways to the alveolar tissue. An in-house parallel large-eddy simulation (LES) technique is adopted to capture turbulent-transitional-laminar flows in both normal and deep breathing conditions. The results obtained by the proposed algorithm when using three lung volume images are compared with those using only one or two volume images. The three-volume-based lung model produces physiologically-consistent time-varying pressure and ventilation distribution. The one-volume-based lung model under-predicts pressure drop and yields un-physiological lobar ventilation. The two-volume-based model can account for airway deformation and non-uniform regional ventilation to some extent, but does not capture the non-linear features of the lung.

42 ENGINEERING↗

NASA NTRS1994

Development of homotopy algorithms for fixed-order mixed H2/H(infinity) controller synthesis

A major difficulty associated with H-infinity and mu-synthesis methods is the order of the resulting compensator. Whereas model and/or controller reduction techniques are sometimes applied, performance and robustness properties are not preserved. By directly constraining compensator order during the optimization process, these properties are better preserved, albeit at the expense of computational complexity. This paper presents a novel homotopy algorithm to synthesize fixed-order mixed H2/H-infinity compensators. Numerical results are presented for a four-disk flexible structure to evaluate the efficiency of the algorithm.

Whorton, M.↗

DOE OSTI2018

Anisotropic modeling and joint-MAP stitching for improved ultrasound model-based iterative reconstruction of large and thick specimens

One-sided non-destructive evaluation (NDE) is widely used to inspect materials, such as concrete structures in nuclear power plants (NPP). A widely used method for one-sided NDE is the synthetic aperture focusing technique (SAFT). The SAFT algorithm produces reasonable results when inspecting simple structures. However, for complex structures, such as heavily reinforced thick concrete structures, SAFT results in artifacts and hence there is a need for a more sophisticated inversion technique. Model-based iterative reconstruction (MBIR) algorithms, which are typically equivalent to regularized inversion techniques, offer a powerful framework to incorporate complex models for the physics, detector miscalibrations and the materials being imaged to obtain high quality reconstructions. Previously, we have proposed an ultrasonic MBIR method that signifcantly improves reconstruction quality compared to SAFT. However, the method made some simplifying assumptions on the propagation model and did not disucss ways to handle data that is obtained by raster scanning a system over a surface to inspect large regions. In this paper, we propose a novel MBIR algorithm that incorporates an anisotropic forward model and allows for the joint processing of data obtained from a system that raster scans a large surface. We demonstrate that the new MBIR method can produce dramatic improvements in reconstruction quality compared to SAFT and suppresses articfacts compared to the perviously presented MBIR approach.

Almansouri, Hani↗