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At least 1,513 records · Page 84

Characterization of UMT2013 Performance on Advanced Architectures

This paper presents part of a larger effort to make detailed assessments of several proxy applications on various advanced architectures, with the eventual goal of extending these assessments to codes of programmatic interest running more realistic simulations. The focus here is on UMT2013, a proxy implementation of deterministic transport for unstructured meshes. I present weak and strong MPI scaling results and studies of OpenMP efficiency on the Sequoia BG/Q system at LLNL, with comparison against similar tests on an Intel Sandy Bridge TLCC2 system. The hardware counters on BG/Q provide detailed information on many aspects of on-node performance, while information from the mpiP tool gives insight into the reasons for the differing scaling behavior on these two different architectures. Preliminary tests that exploit NVRAM as extended memory on an Ivy Bridge machine designed for “Big Data” applications are also included.

97 MATHEMATICS AND COMPUTING↗

Contributions to the finite element solution of the fan noise radiation problem

The radiation of fan generated noise to the far field from a nacelle of realistic geometry is investigated using the finite element method. Several innovations have been introduced to minimize the computational requirements and create a highly efficient numerical scheme. The innovations include: (1) formulation of the problem in terms of velocity potential and density in such a way that no inlet mean flow velocity derivatives are required in the field equations, (2) the use of 'wave envelope' elements in an outer region permitting a grid much coarser than would be used for conventional finite elements, (3) the use of a mesh which deforms with an increase of forward flight speed so that mesh lines are always lines of constant phase and rays for a point source, permitting the use of wave envelope elements and simple boundary conditions for any case of forward velocity, (4) an efficient scheme for introducing the noise source via modal amplitude coefficients, and (5) the use of a frontal solution technique which for physically realistic problems drastically reduces the active storage requirements. The finite element scheme is outlined, as are the specific details of the innovations. Results are given for cases where comparable experimental data are available.

Eversman, W.↗

Adaptive finite element analysis of hypersonic laminar flows for aerothermal load predictions

The use of an adaptive mesh refinement procedure for analyzing hypersonic laminar flows with application to aerothermal load predictions is described. The adaptation procedure, which uses both quadrilateral and triangular elements, is implemented with the multistep Galerkin-Runge-Kutta scheme. Elements that lie in regions of strong gradients are refined based on indicators to obtain better definition of flow features. The effectiveness of the adaptive procedure is demonstrated by modeling Mach 11.7 flow over a 15-deg ramp. Numerical results are compared with predictions of strong interaction theories and experimental data. Surface quantities such as heating rates and pressure loads, critical for the effective design of high-speed vehicles, are found to be in good agreement with experimental values.

Ramakrishnan, R.↗

Improved Prediction of Losses with Large Eddy Simulation in a Low-Pressure Turbine

There is a need to improve predictions of losses resulting from large eddy simulations (LES) of low-pressure turbines (LPT) in gas turbines. This may be done by assessing the accuracy of predictions against validation data and understanding the source of any inaccuracies. LES is a promising approach for capturing the laminar/turbulent transition process in a LPT. In previous studies, the authors utilized LES to model the flow field over a Variable Speed Power Turbine (VSPT) blade and successfully captured characteristic features of separation/reattachment and transition on the suction side at both the cruise (positive incidence) and take-off conditions (negative incidence) and as well, simulated the effect of freestream turbulence (FST) on those phenomena. The predicted pressure loading profiles agreed well with the experimental data for both a high and a low FST case at a Reynolds number of Reex=220,000. In this paper, we present wake profiles resulting from computations for a range of FST values. Although the predicted wake profiles for the lowest FST case (Tu=0.5%) matched the experimental data, at higher FST (Tu=10-15%,) the wake was wider than the experimentally measured wake and for both cases were displaced laterally when compared to the experimental measurements. In our investigation of the causes of the said discrepancies we have identified important effects which could strongly influence the predicted wake profile. Predicted losses were improved by assuring the validity of the flow solution. This was done by utilizing spectral analysis to scrutinize the dynamic behavior of the wake and determine solution accuracy resulting from low mesh density and low accuracy of convective modeling.

CFD↗

Improved Prediction of Losses with Large Eddy Simulation in a Low-Pressure Turbine

There is a need to improve predictions of losses resulting from large eddy simulations (LES) of low-pressure turbines (LPT) in gas turbines. This may be done by assessing the accuracy of predictions against validation data and understanding the source of any inaccuracies. LES is a promising approach for capturing the laminar/turbulent transition process in a LPT. In previous studies, the authors utilized LES to model the flow field over a Variable Speed Power Turbine (VSPT) blade and successfully captured characteristic features of separation/reattachment and transition on the suction side at both the cruise (positive incidence) and take-off conditions (negative incidence) and as well, simulated the effect of free-stream turbulence (FST) on those phenomena. The predicted pressure loading profiles agreed well with the experimental data for both a high and a low FST case at a Reynolds number of Re(ex)=220,000. In this paper, we present wake profiles resulting from computations for a range of FST values. Although the predicted wake profiles for the lowest FST case (Tu=0.5%) matched the experimental data, at higher FST (Tu=10-15%,) the wake was wider than the experimentally measured wake and for both cases were displaced laterally when compared to the experimental measurements. In our investigation of the causes of the said discrepancies we have identified important effects which could strongly influence the predicted wake profile. Predicted losses were improved by assuring the validity of the flow solution. This was done by utilizing spectral analysis to scrutinize the dynamic behavior of the wake and determine solution accuracy resulting from low mesh density and low accuracy of convective modeling.

LES-LDKM↗

SPRUCE: Sphagnum Carbon, Nitrogen and Phosphorus Concentrations in the SPRUCE Experimental Plots

This data set reports the concentrations of carbon (C), nitrogen (N), and phosphorus (P) in capitula, current year stems, and one-year old stem tissue of Sphagnum from 2016-2018. Measurements are continuing and new data will be appended as they become available. Three types of Sphagnum were sampled -- S. angustifolium/fallax from hummocks (AngFal_Hum), S. angustifolium/fallax from hollows (AngFal_Hol), and S. magellanicum from hummocks (Mag_Hum) from SPRUCE experimental study plots. Measurements were made in 10 enclosures comprising five levels of temperature elevation in ambient CO2 and five levels in elevated CO2. Measurements also were made in two ambient (no enclosure) plots. Nutrient concentrations were analyzed in conjunction with assessment of Sphagnum growth, which was measured in 3.79-cm diameter mesh columns collected every October and are described in the related dataset (https://doi.org/10.25581/spruce.049/1426474). The SPRUCE experiment is being conducted at the 8.1-ha S1 bog forest site in northern Minnesota, 40 km north of Grand Rapids, in the USDA Forest Service Marcell Experimental Forest (MEF).

54 ENVIRONMENTAL SCIENCES↗

Adaptive grid methods for RLV environment assessment and nozzle analysis

Rapid access to highly accurate data about complex configurations is needed for multi-disciplinary optimization and design. In order to efficiently meet these requirements a closer coupling between the analysis algorithms and the discretization process is needed. In some cases, such as free surface, temporally varying geometries, and fluid structure interaction, the need is unavoidable. In other cases the need is to rapidly generate and modify high quality grids. Techniques such as unstructured and/or solution-adaptive methods can be used to speed the grid generation process and to automatically cluster mesh points in regions of interest. Global features of the flow can be significantly affected by isolated regions of inadequately resolved flow. These regions may not exhibit high gradients and can be difficult to detect. Thus excessive resolution in certain regions does not necessarily increase the accuracy of the overall solution. Several approaches have been employed for both structured and unstructured grid adaption. The most widely used involve grid point redistribution, local grid point enrichment/derefinement or local modification of the actual flow solver. However, the success of any one of these methods ultimately depends on the feature detection algorithm used to determine solution domain regions which require a fine mesh for their accurate representation. Typically, weight functions are constructed to mimic the local truncation error and may require substantial user input. Most problems of engineering interest involve multi-block grids and widely disparate length scales. Hence, it is desirable that the adaptive grid feature detection algorithm be developed to recognize flow structures of different type as well as differing intensity, and adequately address scaling and normalization across blocks. These weight functions can then be used to construct blending functions for algebraic redistribution, interpolation functions for unstructured grid generation, forcing functions to attract/repel points in an elliptic system, or to trigger local refinement, based upon application of an equidistribution principle. The popularity of solution-adaptive techniques is growing in tandem with unstructured methods. The difficultly of precisely controlling mesh densities and orientations with current unstructured grid generation systems has driven the use of solution-adaptive meshing. Use of derivatives of density or pressure are widely used for construction of such weight functions, and have been proven very successful for inviscid flows with shocks. However, less success has been realized for flowfields with viscous layers, vortices or shocks of disparate strength. It is difficult to maintain the appropriate mesh point spacing in the various regions which require a fine spacing for adequate resolution. Mesh points often migrate from important regions due to refinement of dominant features. An example of this is the well know tendency of adaptive methods to increase the resolution of shocks in the flowfield around airfoils, but in the incorrect location due to inadequate resolution of the stagnation region. This problem has been the motivation for this research.

Thornburg, Hugh J.↗

The Design and Evaluation of "CAPTools"--A Computer Aided Parallelization Toolkit

Writing applications for high performance computers is a challenging task. Although writing code by hand still offers the best performance, it is extremely costly and often not very portable. The Computer Aided Parallelization Tools (CAPTools) are a toolkit designed to help automate the mapping of sequential FORTRAN scientific applications onto multiprocessors. CAPTools consists of the following major components: an inter-procedural dependence analysis module that incorporates user knowledge; a 'self-propagating' data partitioning module driven via user guidance; an execution control mask generation and optimization module for the user to fine tune parallel processing of individual partitions; a program transformation/restructuring facility for source code clean up and optimization; a set of browsers through which the user interacts with CAPTools at each stage of the parallelization process; and a code generator supporting multiple programming paradigms on various multiprocessors. Besides describing the rationale behind the architecture of CAPTools, the parallelization process is illustrated via case studies involving structured and unstructured meshes. The programming process and the performance of the generated parallel programs are compared against other programming alternatives based on the NAS Parallel Benchmarks, ARC3D and other scientific applications. Based on these results, a discussion on the feasibility of constructing architectural independent parallel applications is presented.

Yan, Jerry↗

MULTIDIMENSIONAL NUMERICAL SIMULATIONS OF REACTING FLOW IN A NON-PREMIXED ROTATING DETONATION ENGINE

Over the last two decades, detonation based propulsion has received a great deal of attention as a potential means to achieve significant improvement in the performance of air-breathing and rocket engines. Detonative combustion mode is particularly interesting due to the resulting pressure gain from reactants to products, faster heat release, decreased entropy generation, more available work and higher thrust compared to conventional deflagrative combustion. Rotating detonation engine (RDE) is one such novel combustor concept. Realistic RDE configurations utilize separate fuel and air injection schemes, hence are not perfectly premixed. Moreover, RDE performance is governed by a large number of design parameters and operating conditions. In this context, computational fluid dynamics (CFD) has the potential to enhance the understanding of RDE combustion and aid future development/optimization of this technology. In the present work, a CFD model was developed to simulate a representative non-premixed RDE combustor. Unsteady Reynolds-Averaged Navier-Stokes (RANS) simulations were performed for the full combustor geometry (including the separate fuel and air injection ports), with hydrogen as fuel and air as the oxidizer. Adaptive mesh refinement (AMR) was incorporated to achieve a trade-off between model accuracy and computational expense. A finite-rate chemistry model along with a 10-species detailed kinetic mechanism was employed to describe the H2-Air combustion chemistry. Two operating conditions were simulated, corresponding to the same global equivalence ratio of unity but different fuel and air mass flow rates. For both conditions, the capability of the model to capture the essential detonation wave dynamics was assessed. A validation study was performed against experimental data available on detonation wave frequency/height, reactant fill height, oblique shock angle, axial pressure distribution in the channel, and fuel/air plenum pressure. The CFD model predicted the sensitivity of these wave characteristics to the operating conditions with good accuracy, both qualitatively and quantitatively. The present CFD model offers a potential capability to perform rapid design space exploration and/or performance optimization studies for realistic full-scale RDE configurations.

Pal, Pinaki↗

Morphological Expression of the Coherence and Relative Phase of Optical Inputs to the Photoelectrodeposition of Nanopatterned Se–Te Films

Highly anisotropic and ordered nanoscale lamellar morphologies can be spontaneously generated over macroscopic areas, without the use of a photomask or any templating agents, via the photoelectrodeposition of Se–Te alloy films. To form such structures, the light source can be a single, linearly polarized light source that need not necessarily be highly coherent. In this work, the variation in the morphologies produced by this deposition process was evaluated in response to differences in the coherence and relative phase between multiple simultaneous linearly polarized illumination inputs. Specifically, the morphologies of photoelectrodeposits were evaluated when two tandem same-wavelength sources with discrete linear polarizations, both either mutually incoherent or mutually coherent (with defined phase differences), were used. Additionally, morphologies were simulated via computer modeling of the interfacial light scattering and absorption during the photoelectrochemical growth process. The morphologies that were generated using two coherent, in-phase sources were equivalent to those generated using only a single source. In contrast, the use of two coherent, out-of-phase sources produced a range of morphological patterns. For small out-of-phase addition of orthogonal polarization components, lamellar-type patterns were observed. When fully out-of-phase orthogonal sources (circular polarization) were used, an isotropic, mesh-type pattern was instead generated, similar to that observed when unpolarized illumination was utilized. In intermediate cases, anisotropic lamellar-type patterns were superimposed on the isotropic mesh-type patterns, and the relative height between the two structures scaled with the amount of out-of-phase addition of the orthogonal polarization components. Similar results were obtained when two incoherent sources were utilized. In every case, the long axis of the lamellar-type morphology component aligned parallel to the intensity-weighted average polarization orientation. The observations consistently agreed with computer simulations, indicating that the observed morphologies were fully determined by the nature of the illumination utilized during the growth process. Here, the collective data thus indicated that the photoelectrodeposition process exhibits sensitivity toward the coherency, relative phase, and polarization orientations of all optical inputs and that this sensitivity is physically expressed in the morphology of the deposit.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

The effects of well damage and completion designs on geoelectrical responses in mature wellbore environments

Well integrity is one of the major concerns in long-term geologic storage sites due to the potential risk of well leakage and groundwater contamination. Evaluating changes in electrical responses due to energized steel-cased wells has the potential to quantify and predict possible wellbore failures because any kind of breakage or corrosion along highly conductive well casings will have an impact on the distribution of the subsurface electrical potential. However, realistic wellbore-geoelectrical models that can fully capture fine-scale details of well completion design and the state of well damage at the field scale require extensive computational effort, or they can even be intractable to simulate. To overcome this computational burden while still keeping the model realistic, we have used the hierarchical finite-element method that represents electrical conductivity at each dimensional component (1D edges, 2D planes, and 3D cells) of a tetrahedral mesh. This allows well completion designs with real-life geometric scales and well systems with realistic, detailed, progressive corrosion and damage in our models. We have developed a comparison of possible discretization approaches of a multicasing completion design in the finite-element model. The effects of the surface casing and the coupling between concentric well casings as well as the effects of the degree and the location of well damage on the electrical responses are also examined. As a result, we analyze real surface electric field data to detect wellbore integrity failure associated with damage.

58 GEOSCIENCES↗

On the Interconnection of Incompatible Solid Finite Element Meshes Using Multipoint Constraints

Incompatible meshes, i.e., meshes that physically must have a common boundary, but do not necessarily have coincident grid points, can arise in the course of a finite element analysis. For example, two substructures may have been developed at different times for different purposes and it becomes necessary to interconnect the two models. A technique that uses only multipoint constraints, i.e., MPC cards (or MPCS cards in substructuring), is presented. Since the method uses only MPC's, the procedure may apply at any stage in an analysis; no prior planning or special data is necessary.

Fox, G. L.↗

Automated extraction of interfacial dislocations and disconnections from atomistic data

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

36 MATERIALS SCIENCE↗

Finite element analysis of high speed compressible flows using mesh refinement/movement procedures

An adaptive mesh refinement procedure for analyzing high-speed inviscid and viscous compressible flows is described. The adaptation procedure which uses both quadrilateral and triangular elements is implemented with an explicit finite element formulation. Elements in regions of strong and weak gradients are refined or coarsened based on inviscid and viscous indicators. Nodal locations are also adaptively moved to better resolve flow features. The effectiveness of the finite element procedure is demonstrated by modeling flows with complex shock structure and viscous-inviscid interactions. Numerical results are compared with experimental data.

Ramakrishnan, R.↗

Implementation of Depletion Architecture in the MAMMOTH Reactor Physics Application

Nuclear fuel experiments conducted at the Transient Reactor Test Facility (TREAT) will be analyzed with the MAMMOTH reactor physics application, currently under development at Idaho National Laboratory. MAMMOTH natively couples with the BISON, RELAP-7, and Rattlesnake applications within the MOOSE framework. The methods currently implemented allow for simulating the irradiation of fuel from the beginning of life in a nuclear reactor until it is placed in TREAT for fuel testing using the same finite element mesh throughout the analysis thereby retaining a very high level of resolution and fidelity. The calculation of the isotopic distribution in fuel requires the solution to the decay and transmutation equations coupled to the neutron transport equation. This work focuses on two significant improvements to the MAMMOTH micro-depletion capability. First, the depletion architecture within MAMMOTH is modified to improve the flexibility and speed of burnup calculations. The results of various benchmark tests demonstrate the accuracy of the modified implementation. The second improvement involves the expansion of the data functionality. MAMMOTH can now read the decay data files used by the Oak Ridge Isotope Generation (ORIGEN) code, thus enabling access to data of more than 1,600 isotopes. Comparison of ORIGEN and MAMMOTH for a selected benchmark problem was performed. Both codes yield very similar results, with differences of 0.03% that can be attributed to differences in precision between the two codes. Future work will focus on comparisons between MAMMOTH and ORIGEN for more complex problems.

07 ISOTOPE AND RADIATION SOURCES↗

Null Space Monte Carlo Evaluation of the Plateau to River Model

The Plateau to River Groundwater Model (P2R Model) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. Figure 1-1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model provides a computational framework to simulate the F&T of contaminants in groundwater associated with the 200-PO-1, 200-UP-1, 200-BP-5, and 200-ZP-1 Groundwater Operable Units (OUs) in the Hanford Site Central Plateau. In addition, the model includes adjacent areas and facilities (e.g., the State Approved Land Disposal Site). Intended and anticipated uses of the model include calculating water levels, hydraulic gradients, and groundwater flows throughout the model domain (encompassing the 200 West and 200 East Areas) for use in subsequent F&T calculations for contaminants of concern and developing scale-appropriate, telescopic-mesh refinement models for detailed evaluation of areas within the model domain where required. The overall objective of the modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within the OU boundaries. The objective for the model development phase is to create a common modeling platform that can be used for investigations of the Central Plateau groundwater OUs and areas downgradient toward the Columbia River. The P2R Model calibration to historical data observed at the Hanford Site is documented in CP-57037, Model Package Report for the Plateau to River Model Version 8.3. The purpose of this environmental calculation is to describe a null space Monte Carlo (NSMC) evaluation was conducted with the historic calibration of the P2R model. Use of numerical groundwater models is always accompanied with uncertainty in the results produced by a model because models are approximations of reality. Thus, by definition, lack the detail to fully represent observed behavior. Use of numerical techniques, such as a NSMC analysis, can help in identifying and quantifying the potential uncertainties associated with a numerical model such as the P2R Model. Use of the NSMC approach results in 100 groundwater flow models that are variants of the calibrated P2R Model. These variant models can be used to evaluate uncertainty in model predictions made by the calibrated P2R Model for other analyses. A secondary purpose of the environmental calculation is to establish these variant models for use with other applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Scalable Algorithms for Inverse Problems With High-Dimensional Parameter Spaces

Inverse problems, which involve inferring unknown parameters from observed data, present significant computational challenges, especially in large-scale settings with high-dimensional unknown parameters and nonlinear relationships between the unknowns and observations. Bayesian inference provides an approach for addressing these problems, often relying on sequential sampling methods like Markov chain Monte Carlo (MCMC) to approximate the posterior distribution of the parameters. However, MCMC methods become computationally demanding as the dimensionality of the problem increases, particularly in large-scale systems where likelihood evaluations rely on solving partial differential equations (PDEs) on large spatial domains with finely resolved meshes. To overcome these limitations, recent advancements have focused on designing scalable computa tional techniques – for both PDE simulations and sampling strategies – to make Bayesian methods feasible for high-dimensional problems.

97 MATHEMATICS AND COMPUTING↗

An efficient hybrid downscaling framework to estimate high-resolution river hydrodynamics

Flow depth and velocity are the most important hydrodynamic variables that govern various river functions, including water resources, navigation, sediment transport, and biogeochemical cycling. Existing high-resolution flow depth simulations rely on either computationally expensive river hydrodynamic models (RHMs) or data-driven models with formidable training costs, whereas data-driven modeling of flow velocity has rarely been explored. Here, using the hybrid Low-fidelity, Spatial analysis, and Gaussian process learning (LSG) model, we developed a downscaling approach to construct high-resolution flow depth and velocity from a two-dimensional (2-D) RHM simulation at coarse resolution. The LSG models were trained and tested in an urban watershed in Houston using two different hurricane-driven flood events. The high-resolution (as fine as 30 m resolution) and low-resolution (mostly 1000 m resolution) meshes include 664 724 and 14 536 grid cells, respectively. The results showed that through downscaling, the simulation errors were reduced to less than one-fourth and one-third of the errors of the low-resolution 2-D RHM for flow depth and velocity, respectively. Our analysis further revealed that the dominant uncertainty sources of the downscaled hydrodynamics are different, with flow velocity dominated by the dimensionality reduction error, which we reduced by using a regionalized training procedure. The downscaling approach achieves an 84-fold acceleration in computational time compared to the high-resolution 2-D RHM, making high-fidelity ensemble flood modeling feasible. More importantly, the developed method provides an opportunity to couple large-scale hydrodynamical processes with local physical, chemical, and biological processes in river models.

Tan, Zeli [Pacific Northwest National Laboratory (↗