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At least 1,711 records · Page 95

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗

Effect of topology changes on the breakup of a periodic liquid jet

Here, the breakup of a periodic jet is examined computationally, using a front-tracking/finite-volume method, where the interface is represented by connected marker points moving with the fluid, while the governing equations are solved on a fixed grid. Tracking the interface allows control of whether topology changes take place or not. The Reynolds and Capillary numbers are kept relatively low ($Re = 150$ and $Ca = 2$) so most of the flow is well resolved. The effect of topology changes is examined by following the jet until it has mostly disintegrated, for different “coalescence criterion,” based on the thickness of thin films and threads. The evolution of both two-dimensional and fully three-dimensional flows is examined. It is found that although there is a significant difference between the evolution when no breakup takes place and when it does, once breakup takes place the evolution is relatively insensitive to exactly how it is triggered for a range of coalescence criterion, and any differences are mostly confined to the smallest scales.

97 MATHEMATICS AND COMPUTING↗

Virtual Diagnostic Interface: Aerospace Experimentation in the Synthetic Environment

The Virtual Diagnostics Interface (ViDI) methodology combines two-dimensional image processing and three-dimensional computer modeling to provide comprehensive in-situ visualizations commonly utilized for in-depth planning of wind tunnel and flight testing, real time data visualization of experimental data, and unique merging of experimental and computational data sets in both real-time and post-test analysis. The preparation of such visualizations encompasses the realm of interactive three-dimensional environments, traditional and state of the art image processing techniques, database management and development of toolsets with user friendly graphical user interfaces. ViDI has been under development at the NASA Langley Research Center for over 15 years, and has a long track record of providing unique and insightful solutions to a wide variety of experimental testing techniques and validation of computational simulations. This report will address the various aspects of ViDI and how it has been applied to test programs as varied as NASCAR race car testing in NASA wind tunnels to real-time operations concerning Space Shuttle aerodynamic flight testing. In addition, future trends and applications will be outlined in the paper.

Schwartz, Richard J.↗

Virtual Diagnostic Interface: Aerospace Experimentation in the Synthetic Environment

The Virtual Diagnostics Interface (ViDI) methodology combines two-dimensional image processing and three-dimensional computer modeling to provide comprehensive in-situ visualizations commonly utilized for in-depth planning of wind tunnel and flight testing, real time data visualization of experimental data, and unique merging of experimental and computational data sets in both real-time and post-test analysis. The preparation of such visualizations encompasses the realm of interactive three-dimensional environments, traditional and state of the art image processing techniques, database management and development of toolsets with user friendly graphical user interfaces. ViDI has been under development at the NASA Langley Research Center for over 15 years, and has a long track record of providing unique and insightful solutions to a wide variety of experimental testing techniques and validation of computational simulations. This report will address the various aspects of ViDI and how it has been applied to test programs as varied as NASCAR race car testing in NASA wind tunnels to real-time operations concerning Space Shuttle aerodynamic flight testing. In addition, future trends and applications will be outlined in the paper.

Schwartz, Richard J.↗

A sharp interface Lagrangian-Eulerian method for rigid-body fluid-structure interaction

Herein this paper introduces a sharp interface method to simulate fluid-structure interaction (FSI) involving rigid bodies immersed in viscous incompressible fluids. The capabilities of this methodology are benchmarked using a range of test cases and demonstrated using large-scale models of biomedical FSI. The numerical approach developed herein, which we refer to as an immersed Lagrangian-Eulerian (ILE) method, integrates aspects of partitioned and immersed FSI formulations by solving separate momentum equations for the fluid and solid subdomains, as in a partitioned formulation, while also using non-conforming discretizations of the dynamic fluid and structure regions, as in an immersed formulation. A simple Dirichlet-Neumann coupling scheme is used, in which the motion of the immersed solid is driven by fluid traction forces evaluated along the fluid-structure interface, and the motion of the fluid along that interface is constrained to match the solid velocity and thereby satisfy the no-slip condition. To develop a practical numerical method, we adopt a penalty approach that approximately imposes the no-slip condition along the fluid-structure interface. In the coupling strategy, a separate discretization of the fluid-structure interface is tethered to the volumetric solid mesh via stiff spring-like penalty forces. Our fluid-structure coupling scheme relies on an immersed interface method (IIM) for discrete geometries, which enables the accurate determination of both velocities and stresses along complex internal interfaces. Numerical methods for FSI can suffer from instabilities related to the added mass effect, but computational tests indicate that the methodology introduced here remains stable for selected test cases across a broad range of solid-fluid mass density ratios, including extremely small, nearly equal, equal, and large density ratios. Biomedical FSI demonstration cases include results obtained using this method to simulate the dynamics of a bileaflet mechanical heart valve in a pulse duplicator, and to model transport of blood clots in a patient-averaged anatomical model of the inferior vena cava.

97 MATHEMATICS AND COMPUTING↗

Development of an Aeroelastic Modeling Capability for Transient Nozzle Side Load Analysis

Lateral nozzle forces are known to cause severe structural damage to any new rocket engine in development. Currently there is no fully coupled computational tool to analyze this fluid/structure interaction process. The objective of this study was to develop a fully coupled aeroelastic modeling capability to describe the fluid/structure interaction process during the transient nozzle operations. The aeroelastic model composes of three components: the computational fluid dynamics component based on an unstructured-grid, pressure-based computational fluid dynamics formulation, the computational structural dynamics component developed in the framework of modal analysis, and the fluid-structural interface component. The developed aeroelastic model was applied to the transient nozzle startup process of the Space Shuttle Main Engine at sea level. The computed nozzle side loads and the axial nozzle wall pressure profiles from the aeroelastic nozzle are compared with those of the published rigid nozzle results, and the impact of the fluid/structure interaction on nozzle side loads is interrogated and presented.

Wang, Ten-See↗

Direct Discontinuous Galerkin methods for the reacting multi-component flow equations

The Direct Discontinuous Galerkin (DDG (Liu and Yan, 2008)) method and a counterpart with Interface Correction (DDGIC (Danis and Yan, 2022)) are extended to compute diffusion terms that arise when solving the compressible multi-component flow equations in thermochemical nonequilibrium. Thermodynamic properties, transport properties, chemical reaction rates, and energy exchange terms are computed using Mutation++ (Scoggins et al., 2020). The DG method is applied on unstructured grids, where the accuracy and convergence rates can be sensitive to the numerical method chosen for parabolic terms. A method for determining the homogeneity tensor of the flow equations required for DDGIC is shown. The convergence properties of the DDG methods are studied and compared to the Interior Penalty (IP) method. A number of numerical experiments are conducted to assess the accuracy and performance of the method. The numerical results and convergence studies indicate that DDG and DDGIC provide accurate solutions and perform well for general flows in thermochemical nonequilibrium.

Diffusion↗

Coupled Aerodynamic-Thermal-Structural (CATS) Analysis

Coupled Aerodynamic-Thermal-Structural (CATS) Analysis is a focused effort within the Numerical Propulsion System Simulation (NPSS) program to streamline multidisciplinary analysis of aeropropulsion components and assemblies. Multidisciplinary analysis of axial-flow compressor performance has been selected for the initial focus of this project. CATS will permit more accurate compressor system analysis by enabling users to include thermal and mechanical effects as an integral part of the aerodynamic analysis of the compressor primary flowpath. Thus, critical details, such as the variation of blade tip clearances and the deformation of the flowpath geometry, can be more accurately modeled and included in the aerodynamic analyses. The benefits of this coupled analysis capability are (1) performance and stall line predictions are improved by the inclusion of tip clearances and hot geometries, (2) design alternatives can be readily analyzed, and (3) higher fidelity analysis by researchers in various disciplines is possible. The goals for this project are a 10-percent improvement in stall margin predictions and a 2:1 speed-up in multidisciplinary analysis times. Working cooperatively with Pratt & Whitney, the Lewis CATS team defined the engineering processes and identified the software products necessary for streamlining these processes. The basic approach is to integrate the aerodynamic, thermal, and structural computational analyses by using data management and Non-Uniform Rational B-Splines (NURBS) based data mapping. Five software products have been defined for this task: (1) a primary flowpath data mapper, (2) a two-dimensional data mapper, (3) a database interface, (4) a blade structural pre- and post-processor, and (5) a computational fluid dynamics code for aerothermal analysis of the drum rotor. Thus far (1) a cooperative agreement has been established with Pratt & Whitney, (2) a Primary Flowpath Data Mapper has been prototyped and delivered to General Electric Aircraft Engines and Pratt & Whitney for evaluation, (3) a collaborative effort has been initiated with the National Institute of Standards and Testing to develop a Standard Data Access Interface, and (4) a blade tip clearance capability has been implemented into the Structural Airfoil Blade Engineering Routine (SABER) program. We plan to continue to develop the data mappers and data management tools. As progress is made, additional efforts will be made to apply these tools to propulsion system applications.

Source record↗

ASTEC: Controls analysis for personal computers

The ASTEC (Analysis and Simulation Tools for Engineering Controls) software is under development at Goddard Space Flight Center (GSFC). The design goal is to provide a wide selection of controls analysis tools at the personal computer level, as well as the capability to upload compute-intensive jobs to a mainframe or supercomputer. The project is a follow-on to the INCA (INteractive Controls Analysis) program that has been developed at GSFC over the past five years. While ASTEC makes use of the algorithms and expertise developed for the INCA program, the user interface was redesigned to take advantage of the capabilities of the personal computer. The design philosophy and the current capabilities of the ASTEC software are described.

Downing, John P.↗

Asynchronous file transfer to IBM PC's

The Asynchronous File Transfer System is used for interactively selecting and tramsmitting text files from the Langley Research Center's Business Data Systems Division (BDSD) host processor to an IBM Personal Computer. The IBM asynchronous communications support package is used for handling the communications on the personal computer. An application program (NATURAL, COBOL, etc.) is used for selecting and formatting the records to be transmitted, and three subroutine modules residing on the BDSD host processor are used for interfacing the application program and the communications software. Each record transmitted to the Personal Computer must be in the standard ASCII format. This record format is directly accessible by BASIC and many of the personal computer software packages provide utility programs for converting them to the format required for the particular package in question.

Hoerger, J.↗

Curvature-induced hydrophobicity at imogolite–water interfaces

Imogolite, a nanotubular aluminosilicate mineral, is commonly found in volcanic soils, where it exerts a control on carbon dynamics. Synthetic imogolites are used for the removal of contaminants from industrial effluents and are considered for a range of other applications including gas adsorption and functionalised heterogeneous catalysts. In spite of their environmental and industrial relevance, the properties of imogolite–water interfaces remain poorly understood. In this work, an experimental and computational study is presented in which the structure and energetics of water are characterized on the curved external surface of imogolite and the hydrophilicity of this surface is contrasted with that of gibbsite, its planar counterpart. Atomic force spectroscopy experiments show that in spite of their identical surface structure, imogolite has a lower hygroscopicity than gibbsite. Molecular dynamics simulations provide an explanation for this observation: the curvature of imogolite prevents the formation of in-plane H-bonds along the directions of the nanotube circumference, lowering the enthalpy of adsorption of water molecules. The different arrangement of surface H-bonds and the resulting differences in hydration properties also affects the acidity constants of surface hydroxyl groups. This ‘nanotube effect’ may be relevant to other nanotubular systems with high curvatures, potentially impacting their wetting properties, their colloidal stability and their affinity towards hydrophobic organic moieties.

36 MATERIALS SCIENCE↗

Data flow methods for dynamic system simulation - A CSSL-IV microcomputer network interface

A major problem in employing networks of microcomputers for the real-time simulation of complex systems is to allocate computational tasks to the various microcomputers in such a way that idle time and time lost in interprocess communication is minimized. The research reported in this paper is directed to the development of a software interface between a higher-level simulation language and a network of microcomputers. A CSSL-IV source program is translated to a data flow graph. This graph is then analyzed automatically so as to allocate computing tasks to the various processors.

Makoui, A.↗

Quantifying leakage fields at ionic grain boundaries using off-axis electron holography

The electrical properties of interfaces in semiconductors and ionic conductors are immensely important in a wide range of applications. Electron holography is ideally suited for the direct measurement of the electrostatic potential of such interfaces. A key challenge with this approach is the contribution of the leakage field from the sample to the observed electron phase shift. This leakage field cannot be a priori independently determined and can cause an overestimation of the phase shift. In this work, we use finite element simulations to compute the three-dimensional electrostatic potential in the vicinity of an interface associated with a given interfacial charge density distribution. We then evaluate the predicted phase shift and demonstrate that the leakage field strongly affects the recovery of the projected interface potential. From the difference between the true potential and uncorrected, recovered potential, we propose a method to correct for this effect. We then demonstrate the application of this methodology to the analysis of experimental off-axis electron holography data acquired from the grain boundaries in lightly doped ceria.

36 MATERIALS SCIENCE↗

A density-functional theory study of the Al/AlOx/Al tunnel junction

The aluminum oxide tunnel junction is a key component of the majority of superconducting quantum devices. For high-quality, reproducible, and scalably manufacturable qubits, the ability to fabricate Josephson junctions (JJs) with a targeted critical current and high uniformity is essential. In this study, we use first-principles modeling to assess fundamental aspects of the atomic structure of both amorphous and crystalline aluminum oxide tunnel junctions and relate the structure to predicted performance metrics. We use modified ab initio molecular dynamics to develop realistic models of the tunnel junction, from which interface roughness and local thickness fluctuations are analyzed in an unbiased manner by training a neural network to identify the boundary between metal and oxide. We show that the effective thickness of the insulating part of the junction can be different from the apparent physical thickness. We calculate the rate of Cooper pair tunneling for the atomically resolved electrostatic potential using direct numerical solution in 3D, which shows a channeling effect that impacts the junction critical current. The predicted critical current is a useful JJ design parameter that can be accessed from the ab initio calculations without fitting parameters. To assess the limits of uniformity and fabrication choices (e.g., oxidation vs epitaxy), we compare the amorphous junctions to crystalline models, which show order of magnitude more efficient tunneling compared to the amorphous case, underlining the connection between atomistic structure and Cooper pair tunneling efficiency. Further, this work provides a foundation for ab initio materials design and evaluation to help accelerate future development of improved tunnel junctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A numerical study of mixing in supersonic combustors with hypermixing injectors

A numerical study was conducted to evaluate the performance of wall mounted fuel-injectors designed for potential Supersonic Combustion Ramjet (SCRAM-jet) engine applications. The focus of this investigation was to numerically simulate existing combustor designs for the purpose of validating the numerical technique and the physical models developed. Three different injector designs of varying complexity were studied to fully understand the computational implications involved in accurate predictions. A dual transverse injection system and two streamwise injector designs were studied. The streamwise injectors were designed with swept ramps to enhance fuel-air mixing and combustion characteristics at supersonic speeds without the large flow blockage and drag contribution of the transverse injection system. For this study, the Mass-Averaged Navier-Stokes equations and the chemical species continuity equations were solved. The computations were performed using a finite-volume implicit numerical technique and multiple block structured grid system. The interfaces of the multiple block structured grid systems were numerically resolved using the flux-conservative technique. Detailed comparisons between the computations and existing experimental data are presented. These comparisons show that numerical predictions are in agreement with the experimental data. These comparisons also show that a number of turbulence model improvements are needed for accurate combustor flowfield predictions.

Lee, J.↗

A numerical study of mixing in supersonic combustors with hypermixing injectors

A numerical study was conducted to evaluate the performance of wall mounted fuel-injectors designed for potential Supersonic Combustion Ramjet (SCRAM-jet) engine applications. The focus of this investigation was to numerically simulate existing combustor designs for the purpose of validating the numerical technique and the physical models developed. Three different injector designs of varying complexity were studied to fully understand the computational implications involved in accurate predictions. A dual transverse injection system and two streamwise injector designs were studied. The streamwise injectors were designed with swept ramps to enhance fuel-air mixing and combustion characteristics at supersonic speeds without the large flow blockage and drag contribution of the transverse injection system. For this study, the Mass-Average Navier-Stokes equations and the chemical species continuity equations were solved. The computations were performed using a finite-volume implicit numerical technique and multiple block structured grid system. The interfaces of the multiple block structured grid systems were numerically resolved using the flux-conservative technique. Detailed comparisons between the computations and existing experimental data are presented. These comparisons show that numerical predictions are in agreement with the experimental data. These comparisons also show that a number of turbulence model improvements are needed for accurate combustor flowfield predictions.

Lee, J.↗

Hybrid large-eddy simulation with adaptive downstream anisotropic eddy viscosity model

Turbulence pervades most flows of engineering interest, and its prediction remains a challenge on both accuracy and cost. One promising predictive approach that reduces cost combines large-eddy simulation (LES) with simulation based on Reynolds averaged Navier–Stokes equations (RANS). This study presents a method to overcome stability and accuracy issues associated with these hybrid LES-RANS methods. The method developed involves extracting the Reynolds stresses from the upstream LES solution and then using that information to convert the downstream RANS model from a scalar eddy-viscosity model to an anisotropic nonlinear eddy-viscosity model. The method developed differs from the downstream tensorial eddy-viscosity model by being independent of the coordinate system. The method developed was evaluated by computing film cooling of a flat plate with the coolant injected through one row of circular holes. Results obtained show instabilities at the LES-to-RANS interface to be eliminated. Also, the method developed yielded solutions that compare reasonably well with those from LES, even though a significant portion of the flow is computed by the adapted anisotropic RANS model instead of LES, which significantly reduced the number of grid points and computational time needed. Since modification of the downstream RANS model is based on information extracted from the upstream LES solution, the method developed is adaptive to the problem being studied.

42 ENGINEERING↗