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Performance Efficiency and Effectivness of Supercomputers

Leland, Robert W.; Rajan, Mahesh; Heroux, Michael A.

Our first purpose here is to offer to a general technical and policy audience a perspective on whether the supercomputing community should focus on improving the efficiency of supercomputing systems and their use rather than on building larger and ostensibly more capable systems that are used at low efficiency. After first summarizing our content and defining some necessary terms, we give a concise answer to this question. We then set this in context by characterizing performance of current supercomputing systems on a variety of benchmark problems and actual problems drawn from workloads in the national security, industrial, and scientific context. Along the way we answer some related questions, identify some important technological trends, and offer a perspective on the significance of these trends. Our second purpose is to give a reasonably broad and transparent overview of the related issue space and thereby to better equip the reader to evaluate commentary and controversy concerning supercomputing performance. For example, questions repeatedly arise concerning the Linpack benchmark and its predictive power, so we consider this in moderate depth as an example. We also characterize benchmark and application performance for scientific and engineering use of supercomputers and offer some guidance on how to think about these. Examples here are drawn from traditional scientific computing. Other problem domains, for example, data analytics, have different performance characteristics that are better captured by different benchmark problems or applications, but the story in those domains is similar in character and leads to similar conclusions with regard to the motivating question.

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TYPE SAND Report YEAR 2016
DOIOSTI

A comparison of WEC control strategies

Coe, Ryan G.; Bull, Diana L.; Bacelli, Giorgio; Wilson, David G.; Korde, Umesh A.; Robinett, Rush D.; Abdelkhalik, Ossama

The operation of Wave Energy Converter (WEC) devices can pose many challenging problems to the Water Power Community. A key research question is how to significantly improve the performance of these WEC devices through improving the control system design. This report summarizes an effort to analyze and improve the performance of WEC through the design and implementation of control systems. Controllers were selected to span the WEC control design space with the aim of building a more comprehensive understanding of different controller capabilities and requirements. To design and evaluate these control strategies, a model scale test-bed WEC was designed for both numerical and experimental testing (see Section 1.1). Seven control strategies have been developed and applied on a numerical model of the selected WEC. This model is capable of performing at a range of levels, spanning from a fully-linear realization to varying levels of nonlinearity. The details of this model and its ongoing development are described in Section 1.2.

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TYPE SAND Report YEAR 2016
DOIOSTI

Numerical modeling of the effects of wave energy converter characteristics on nearshore wave conditions

Renewable Energy

Ruehl, Kelley; Chang, G.; Jones, C.A.; Roberts, J.; Chartrand, C.

Modeled nearshore wave propagation was investigated downstream of simulated wave energy converters (WECs) to evaluate overall near- and far-field effects of WEC arrays. Model sensitivity to WEC characteristics and WEC array deployment scenarios was evaluated using a modified version of an industry standard wave model, Simulating WAves Nearshore (SWAN), which allows the incorporation of device-specific WEC characteristics to specify obstacle transmission. The sensitivity study illustrated that WEC device type and subsequently its size directly resulted in wave height variations in the lee of the WEC array. Wave heights decreased up to 30% between modeled scenarios with and without WECs for large arrays (100 devices) of relatively sizable devices (26 m in diameter) with peak power generation near to the modeled incident wave height. Other WEC types resulted in less than 15% differences in modeled wave height with and without WECs, with lesser influence for WECs less than 10 m in diameter. Wave directions and periods were largely insensitive to changes in parameters. However, additional model parameterization and analysis are required to fully explore the model sensitivity of peak wave period and mean wave direction to the varying of the parameters.

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TYPE Journal Article YEAR 2016
DOIOSTIScopus

Algorithm to solve a chance-constrained network capacity design problem with stochastic demands and finite support

Naval Research Logistics

Schumacher, Kathryn M.; Chen, Richard L.Y.; Cohn, Amy E.M.

We consider the problem of determining the capacity to assign to each arc in a given network, subject to uncertainty in the supply and/or demand of each node. This design problem underlies many real-world applications, such as the design of power transmission and telecommunications networks. We first consider the case where a set of supply/demand scenarios are provided, and we must determine the minimum-cost set of arc capacities such that a feasible flow exists for each scenario. We briefly review existing theoretical approaches to solving this problem and explore implementation strategies to reduce run times. With this as a foundation, our primary focus is on a chance-constrained version of the problem in which α% of the scenarios must be feasible under the chosen capacity, where α is a user-defined parameter and the specific scenarios to be satisfied are not predetermined. We describe an algorithm which utilizes a separation routine for identifying violated cut-sets which can solve the problem to optimality, and we present computational results. We also present a novel greedy algorithm, our primary contribution, which can be used to solve for a high quality heuristic solution. We present computational analysis to evaluate the performance of our proposed approaches. © 2016 Wiley Periodicals, Inc. Naval Research Logistics 63: 236–246, 2016.

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TYPE Journal Article YEAR 2016
DOIOSTIScopus

Testing contamination source identification methods for water distribution networks

Journal of Water Resources Planning and Management

Klise, Katherine A.; Siirola, John D.; Seth, Arpan; Laird, Carl D.; Haxton, Terranna

In the event of contamination in a water distribution network (WDN), source identification (SI) methods that analyze sensor data can be used to identify the source location(s). Knowledge of the source location and characteristics are important to inform contamination control and cleanup operations. Various SI strategies that have been developed by researchers differ in their underlying assumptions and solution techniques. The following manuscript presents a systematic procedure for testing and evaluating SI methods. The performance of these SI methods is affected by various factors including the size of WDN model, measurement error, modeling error, time and number of contaminant injections, and time and number of measurements. This paper includes test cases that vary these factors and evaluates three SI methods on the basis of accuracy and specificity. The tests are used to review and compare these different SI methods, highlighting their strengths in handling various identification scenarios. These SI methods and a testing framework that includes the test cases and analysis tools presented in this paper have been integrated into EPA's Water Security Toolkit (WST), a suite of software tools to help researchers and others in the water industry evaluate and plan various response strategies in case of a contamination incident. Finally, a set of recommendations are made for users to consider when working with different categories of SI methods.

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TYPE Journal Article YEAR 2016
DOIOSTIScopus

Misoriented grain boundaries vicinal to the (1 1 1) <1 1¯0> twin in nickel Part I: Thermodynamics & temperature-dependent structure

Philosophical Magazine (2003, Print)

Brien, Timothy J.; Medlin, Douglas L.; Foiles, Stephen M.

Here, grain boundary-engineered materials are of immense interest for their corrosion resistance, fracture resistance and microstructural stability. This work contributes to a larger goal of understanding both the structure and thermodynamic properties of grain boundaries vicinal (within ±30°) to the Σ3(1 1 1) <1 1¯0> (coherent twin) boundary which is found in grain boundary-engineered materials. The misoriented boundaries vicinal to the twin show structural changes at elevated temperatures. In the case of nickel, this transition temperature is substantially below the melting point and at temperatures commonly reached during processing, making the existence of such boundaries very likely in applications. Thus, the thermodynamic stability of such features is thoroughly investigated in order to predict and fully understand the structure of boundaries vicinal to twins. Low misorientation angle grain boundaries (|θ| ≲ 16°) show distinct ±1/3(1 1 1) disconnections which accommodate misorientation in opposite senses. The two types of disconnection have differing low-temperature structures which show different temperature-dependent behaviours with one type undergoing a structural transition at approximately 600 K. At misorientation angles greater than approximately ±16°, the discrete disconnection nature is lost as the disconnections merge into one another. Free energy calculations demonstrate that these high-angle boundaries, which exhibit a transition from a planar to a faceted structure, are thermodynamically more stable in the faceted configuration.

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TYPE Journal Article YEAR 2016
DOIOSTI

Numerically stable, scalable formulas for parallel and online computation of higher-order multivariate central moments with arbitrary weights

Computational Statistics

Pebay, Philippe P.; Terriberry, Timothy B.; Kolla, Hemanth; Bennett, Janine C.

Formulas for incremental or parallel computation of second order central moments have long been known, and recent extensions of these formulas to univariate and multivariate moments of arbitrary order have been developed. Formulas such as these, are of key importance in scenarios where incremental results are required and in parallel and distributed systems where communication costs are high. We survey these recent results, and improve them with arbitrary-order, numerically stable one-pass formulas which we further extend with weighted and compound variants. We also develop a generalized correction factor for standard two-pass algorithms that enables the maintenance of accuracy over nearly the full representable range of the input, avoiding the need for extended-precision arithmetic. We then empirically examine algorithm correctness for pairwise update formulas up to order four as well as condition number and relative error bounds for eight different central moment formulas, each up to degree six, to address the trade-offs between numerical accuracy and speed of the various algorithms. Finally, we demonstrate the use of the most elaborate among the above mentioned formulas, with the utilization of the compound moments for a practical large-scale scientific application.

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TYPE Journal Article YEAR 2016
DOIDOIOSTIOSTI

Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide

Journal of Applied Physics

Bondi, Robert J.; Fox, Brian P.; Marinella, Matthew

First-principles calculations of electrical conductivity (σo) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta2O5, where each structure contains a neutral O monovacancy (VO0). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each VO0 location. Bader charge decomposition using a commonality analysis approach based on the σo distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic charge on the Ta subnetwork have a profound influence on σo. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σo in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized VO0 interaction with the a-Ta2O5 network; conversely, delocalization of VO0 corresponds to metallic character and high σo. The random network of a-Ta2O5 provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σo; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.

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TYPE Journal Article YEAR 2016
DOIOSTIScopus

Additive manufacturing of hybrid circuits

Annual Review of Materials Research

Bell, Nelson S.; Sarobol, Pylin; Cook, Adam W.; Clem, Paul; Keicher, David; Hirschfeld, Deidre A.; Hall, Aaron

There is a rising interest in developing functional electronics using additively manufactured components. Considerations in materials selection and pathways to forming hybrid circuits and devices must demonstrate useful electronic function; must enable integration; and must complement the complex shape, low cost, high volume, and high functionality of structural but generally electronically passive additively manufactured components. This article reviews several emerging technologies being used in industry and research/development to provide integration advantages of fabricating multilayer hybrid circuits or devices. First, we review a maskless, noncontact, direct write (DW) technology that excels in the deposition of metallic colloid inks for electrical interconnects. Second, we review a complementary technology, aerosol deposition (AD), which excels in the deposition of metallic and ceramic powder as consolidated, thick conformal coatings and is additionally patternable through masking. As a result, we show examples of hybrid circuits/devices integrated beyond 2-D planes, using combinations of DW or AD processes and conventional, established processes.

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TYPE Journal Article YEAR 2016
DOIOSTI

Measuring Li+ inventory losses in LiCoO2/graphite cells using Raman microscopy

Journal of the Electrochemical Society

Snyder, Chelsea M.; Apblett, Christopher A.; Grillet, Anne M.; Bays, Nathan R.; Duquette, David

Here, the contribution from loss of Li+ inventory to capacity fade is described for slow rates (C/10) and long-term cycling (up to 80 cycles). It was found through electrochemical testing and ex-situ Raman analysis that at these slow rates, the entirety of capacity loss up to 80 cycles can be explained by loss of Li+ inventory in the cell. The Raman spectrum of LiCoO2 is sensitive to the state of lithiation and can therefore be leveraged to quantify the state of lithiation for individual particles. With these Raman derived estimates, the lithiation state of the cathode in the discharged state is compared to electrochemical data as a function of cycle number. High correlation is found between Raman quantifications of cycleable lithium and the capacity fade. Additionally, the linear relationship between discharge capacity and cell overpotential suggests that the loss of capacity stems from an impedance rise of the electrodes, which based on Li inventory losses, is caused by SEI formation and repair.

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TYPE Journal Article YEAR 2016
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Thermal stability comparison of nanocrystalline Fe-based binary alloy pairs

JOM. Journal of the Minerals, Metals & Materials Society

Clark, Blythe C.; Hattar, Khalid; Marshall, Michael; Chookajorn, Tonghai; Boyce, Brad L.; Schuh, Christopher A.

Here, the widely recognized property improvements of nanocrystalline (NC) materials have generated significant interest, yet have been difficult to realize in engineering applications due to the propensity for grain growth in these interface-dense systems. While traditional pathways to thermal stabilization can slow the mobility of grain boundaries, recent theories suggest that solute segregation in NC alloy can reduce the grain boundary energy such that thermodynamic stabilization is achieved. Following the predictions of Murdock et al., here we compare for the first time the thermal stability of a predicted NC stable alloy (Fe-10at.% Mg) with a predicted non-NC stable alloy (Fe-10at.% Cu) using the same processing and characterization methodologies. Results indicate improved thermal stability of the Fe-Mg alloy in comparison to the Fe-Cu, and observed microstructures are consistent with those predicted by Monte Carlo simulations.

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TYPE Journal Article YEAR 2016
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A stochastic approach to quantifying the blur with uncertainty estimation for high-energy X-ray imaging systems

Inverse Problems in Science and Engineering

Fowler, Michael J.; Howard, Marylesa; Luttman, Aaron; Mitchell, Stephen E.; Webb, Timothy J.

One of the primary causes of blur in a high-energy X-ray imaging system is the shape and extent of the radiation source, or ‘spot’. It is important to be able to quantify the size of the spot as it provides a lower bound on the recoverable resolution for a radiograph, and penumbral imaging methods – which involve the analysis of blur caused by a structured aperture – can be used to obtain the spot’s spatial profile. We present a Bayesian approach for estimating the spot shape that, unlike variational methods, is robust to the initial choice of parameters. The posterior is obtained from a normal likelihood, which was constructed from a weighted least squares approximation to a Poisson noise model, and prior assumptions that enforce both smoothness and non-negativity constraints. A Markov chain Monte Carlo algorithm is used to obtain samples from the target posterior, and the reconstruction and uncertainty estimates are the computed mean and variance of the samples, respectively. Synthetic data-sets are used to demonstrate accurate reconstruction, while real data taken with high-energy X-ray imaging systems are used to demonstrate applicability and feasibility.

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TYPE Journal Article YEAR 2016
ScopusOSTIDOI

Dynamics of Polydots: Soft Luminescent Polymeric Nanoparticles

Macromolecules

Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.; Perahia, Dvora

The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and become slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. These new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.

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TYPE Journal Article YEAR 2016
DOIOSTIScopus

Equation of state for technetium from X-ray diffraction and first-principle calculations

Journal of Physics and Chemistry of Solids

Mast, Daniel S.; Lavina, Barbara; Kim, Eunja; Siska, Emily M.; Weck, Philippe F.; Poineau, Frederic; Czerwinski, Kenneth R.; Forster, Paul M.

Here, the ambient temperature equation of state (EoS) of technetium metal has been measured by X-ray diffraction. The metal was compressed using a diamond anvil cell and using a 4:1 methanol-ethanol pressure transmitting medium. The maximum pressure achieved, as determined from the gold pressureEquation of state for technetium from X-ray diffraction and first-principle calculations scale, was 67 GPa. The compression data shows that the HCP phase of technetium is stable up to 67 GPa. The compression curve of technetium was also calculated using first-principles total-energy calculations. Utilizing a number of fitting strategies to compare the experimental and theoretical data it is determined that the Vinet equation of state with an ambient isothermal bulk modulus of B0T=288 GPa and a first pressure derivative of B'=5.9(2) best represent the compression behavior of technetium metal.

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TYPE Journal Article YEAR 2016
DOIOSTI

Structural Damage Detection Using Slopes of Longitudinal Vibration Shapes

Journal of Vibration and Acoustics

Xu, W.; Zhu, W.D.; Smith, Scott A.; Cao, M.S.

While structural damage detection based on flexural vibration shapes, such as mode shapes and steady-state response shapes under harmonic excitation, has been well developed, little attention is paid to that based on longitudinal vibration shapes that also contain damage information. This study originally formulates a slope vibration shape for damage detection in bars using longitudinal vibration shapes. To enhance noise robustness of the method, a slope vibration shape is transformed to a multiscale slope vibration shape in a multiscale domain using wavelet transform, which has explicit physical implication, high damage sensitivity, and noise robustness. These advantages are demonstrated in numerical cases of damaged bars, and results show that multiscale slope vibration shapes can be used for identifying and locating damage in a noisy environment. A three-dimensional (3D) scanning laser vibrometer is used to measure the longitudinal steady-state response shape of an aluminum bar with damage due to reduced cross-sectional dimensions under harmonic excitation, and results show that the method can successfully identify and locate the damage. Slopes of longitudinal vibration shapes are shown to be suitable for damage detection in bars and have potential for applications in noisy environments.

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TYPE Journal Article YEAR 2016
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Results 44601–44800 of 100,993
Results 44601–44800 of 100,993
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