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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2

Deep learning for in situ data compression of large turbulent flow simulations

As the size of turbulent flow simulations continues to grow, in situ data compression is becoming increasingly important for visualization, analysis, and restart checkpointing. For these applications, single-pass compression techniques with low computational and communication overhead are crucial. In this paper we present a deep-learning approach to in situ compression using an autoencoder architecture that is customized for three-dimensional turbulent flows and is well suited for contemporary heterogeneous computing resources. The autoencoder is compared against a recently introduced randomized single-pass singular value decomposition (SVD) for three different canonical turbulent flows: decaying homogeneous isotropic turbulence, a Taylor-Green vortex, and turbulent channel flow. Our proposed fully convolutional autoencoder architecture compresses turbulent flow snapshots by a factor of 64 with a single pass, allows for arbitrarily sized input fields, is cheaper to compute than the randomized single-pass SVD for typical simulation sizes, performs well on unseen flow configurations, and has been made publicly available. The results reported here show that the autoencoder dramatically outperforms a randomized single-pass SVD with similar compression ratio and yields comparable performance to a higher-rank decomposition with an order of magnitude less compression in regard to preserving a number of important statistical quantities such as turbulent kinetic energy, enstrophy, and Reynolds stresses.

97 MATHEMATICS AND COMPUTING↗

AEflow (Autoencoder fluid flow compression network) [SWR-22-29]

As the size of turbulent flow simulations continues to grow, in situ data compression is becoming increasingly important for visualization, analysis, and restart checkpointing. For these applications, single-pass compression techniques with low computational and communication overhead are crucial. In this paper we present a deep-learning approach to in situ compression using an autoencoder architecture that is customized for three-dimensional turbulent flows and is well suited for contemporary heterogeneous computing resources. The autoencoder is compared against a recently introduced randomized single-pass singular value decomposition (SVD) for three different canonical turbulent flows: decaying homogeneous isotropic turbulence, a Taylor-Green vortex, and turbulent channel flow. Our proposed fully convolutional autoencoder architecture compresses turbulent flow snapshots by a factor of 64 with a single pass, allows for arbitrarily sized input fields, is cheaper to compute than the randomized single-pass SVD for typical simulation sizes, performs well on unseen flow configurations, and has been made publicly available. The results reported here show that the autoencoder dramatically outperforms a randomized single-pass SVD with similar compression ratio and yields comparable performance to a higher-rank decomposition with an order of magnitude less compression in regard to preserving a number of important statistical quantities such as turbulent kinetic energy, enstrophy, and Reynolds stresses.

King, Ryan↗

CALORIE: A Constraint Language and Optimizing Runtime for Exascale Power Management (Final Report)

This final technical report summarizes the key accomplishments on the CALORIE project, a DOE Early Career award received by PI Henry Hoffmann at the University of Chicago. CALORIE’s main goal was to create principled methodologies, tools, and practices to help scientists and high-performance computing (HPC) operators maximize the performance and insights obtained from scientific computing applications in the face of exascale power constraints. The project accomplished these goals by completing the following objectives: • Designing a language for describing application goals (including constraints and objectives) and system capabilities. The application goals will include things like which simulations or simulations plus in situ analysis will be run together, what the power constraints are, and what requirements there are for in situ analysis (for example, a desired frame rate for visualization). The system capabilities include all components that can be adjusted to tradeoff power and performance. • Designing a runtime system that takes specified goals and capabilities and dynamically determines what capabilities to use to meet the goals. This runtime adapts to changes in goals, application behavior, or available capabilities to automatically maintain the goals despite unexpected disturbances. • Developing a foundational understanding of how power constraints affect the problem of scheduling applications in large-scale systems. This report provides an overview of the accomplishments related to each of these key objectives.

97 MATHEMATICS AND COMPUTING↗

Visual Data Analysis for Satellites

The Visual Data Analysis Package is a collection of programs and scripts that facilitate visual analysis of data available from NASA and NOAA satellites, as well as dropsonde, buoy, and conventional in-situ observations. The package features utilities for data extraction, data quality control, statistical analysis, and data visualization. The Hierarchical Data Format (HDF) satellite data extraction routines from NASA's Jet Propulsion Laboratory were customized for specific spatial coverage and file input/output. Statistical analysis includes the calculation of the relative error, the absolute error, and the root mean square error. Other capabilities include curve fitting through the data points to fill in missing data points between satellite passes or where clouds obscure satellite data. For data visualization, the software provides customizable Generic Mapping Tool (GMT) scripts to generate difference maps, scatter plots, line plots, vector plots, histograms, timeseries, and color fill images.

Lau, Yee↗

Enabling Command-and-Control in Advanced In Situ Workflows

Scientific discovery is progressing towards autonomous science with the combination of scientific instruments, high-performance computing, and artificial intelligence in complex workflows. This evolution introduces new requirements for managing scientific workflows, including feedback loops, near real-time constraints, and the ability to dynamically control workflow execution. In situ workflows that analyze and visualize data as it is generated are well-suited to satisfy stringent time constraints and their iterative nature offers greater opportunities for command-and-control. However, only a few of the many workflow management systems available have been specifically designed to manage in situ workflows and often lack support for automated feedback loops that allow analysis and visualization components to interact with the main scientific data producer. To address this need, we present in this paper how to add command-and-control capabilities to a workflow management system. We identify the functional design requirements of such a command-and-control system, detail its architecture, interface, and core mechanisms, and illustrate how advanced in situ workflows can leverage command-and-control in three use cases: graceful termination with checkpoint, dynamic and adaptive data reduction, and event-triggered analysis.

Mehta, Kshitij [ORNL] (ORCID:0000000297149981)↗

ALPINE Overview

Data-driven sampling enables probabilistic identification of interesting regions in the data automatically, prioritizing important regions. Applied in situ to Nyx, important halo regions are preserved.

97 MATHEMATICS AND COMPUTING↗

Developing in situ flood estimators using multi-date Landsat imagery

Landsat satellite imagery is being used as the primary source of information on flooding in the Black River Basin of northern New York State. Landsat images (Band 7) depicting flood conditions during several flood seasons since 1973 were obtained for analysis. Visual interpretation of these images is providing the basis for quantitatively relating in situ measurements of river discharge with the total area and geographic locations of inundation. This, in turn, will provide real-time estimation of flood losses over the entire river basin. This practical and inexpensive approach can provide sufficiently reliable information, and is applicable in other similar river basins.

Mcleester, J. N.↗

A User-Centered Design Study in Scientific Visualization Targeting Domain Experts

The development of usable visualization solutions is essential for ensuring both their adoption and effectiveness. User-centered design principles, which involve users throughout the entire development process, have been shown to be effective in numerous information visualization endeavors. We describe how we applied these principles in scientific visualization over a two year collaboration to develop a hybrid in situ/post hoc solution tailored towards combustion researcher needs. Lastly, we examine the importance of user-centered design and lessons learned over the design process in an effort to aid others seeking to develop effective scientific visualization solutions.

97 MATHEMATICS AND COMPUTING↗

Determining the Importance of Energy Transfer between Magnetospheric Regions via MHD Waves using Constellations of Spacecraft

This grant was focused on research in two specific areas: (1) development of new techniques and software for assimilation, analysis and visualization of data from multiple satellites making in-situ measurements; and (2) determination of the role of MHD waves in energy transport during storms and substorms. Results were obtained in both areas and presented at national meetings and in publications. The talks and papers that were supported in part or fully by this grant are listed in this paper.

Cattell, Cynthia A.↗

Sim-Situ: A Framework for the Faithful Simulation of in situ Processing

The amount of data generated by numerical simulations in various scientific domains led to a fundamental redesign of how the analysis and visualization of simulation outputs are performed. The throughput and capacity of storage subsystems have not evolved as fast as the computing power in extreme-scale supercomputers, making the classical post-hoc approach highly inefficient. In situ processing has then emerged as a solution in which simulation and data analysis/visualization are intertwined for better performance and greater interactivity.Determining the best allocation, i.e., how many resources to allocate to simulation and analysis respectively, mapping, i.e., where and at which frequency to run the analysis/visualization, and data transfer mode is a complex task whose performance assessment is crucial to the efficient execution of in situ processing. However, such a performance evaluation of different strategies usually relies either on directly running them on the targeted execution environments, which can rapidly become extremely time- and resource-consuming, or on resorting to simplified models of the components of an in situ application, which can lack of realism. In both cases, the validity of the performance evaluation is limited.In this paper, we present Sim-Situ, a simulation-based framework for the faithful performance evaluation of in situ processing strategies. We designed Sim-Situ to reflect the typical features of in situ processing systems. Thanks to its modular design, Sim-situ has the necessary flexibility to easily and faithfully evaluate the behavior and performance of various allocation, mapping, and data transfer strategies. We illustrate the simulation capabilities of Sim-Situ on a Molecular Dynamics use case. We study the impact of different strategies on performance and show how users can leverage Sim-Situ to determine interesting tradeoffs when adding analysis/visualization components to their application.

Honoré, Valentin↗

NASA Giovanni: A Tool for Visualizing, Analyzing, and Inter-comparing Soil Moisture Data

There are many existing satellite soil moisture algorithms and their derived data products, but there is no simple way for a user to inter-compare the products or analyze them together with other related data. An environment that facilitates such inter-comparison and analysis would be useful for validation of satellite soil moisture retrievals against in situ data and for determining the relationships between different soil moisture products. As part of the NASA Giovanni (Geospatial Interactive Online Visualization ANd aNalysis Infrastructure) family of portals, which has provided users worldwide with a simple but powerful way to explore NASA data, a beta prototype Giovanni Inter-comparison of Soil Moisture Products portal has been developed. A number of soil moisture data products are currently included in the prototype portal. More will be added, based on user requirements and feedback and as resources become available. Two application examples for the portal are provided. The NASA Giovanni Soil Moisture portal is versatile and extensible, with many possible uses, for research and applications, as well as for the education community.

soil moisture data↗

Scoreboard

Emerging HPC machines have given rise to enhanced compute power that far outstrips the machine's ability to save large scale results for post-processing. To combat this, in situ data analysis techniques are slowly being adopted. With in situ data management favoring workflows composed of multiple simulations and analyses connected in transit on heterogeneous machines, scientists and engineers need a tool that enables them to create data extracts, visualizations, and interactively monitor and steer their simulations. Scoreboard Phase II is a next generation analysis software that supports composite in transit workflows on heterogeneous architectures and restores interactivity to in situ data analysis through simulation monitoring and computational steering. Scoreboard provides a simulation dashboard with graphs of metrics over time, controls for setting custom simulation steering parameters, controls for managing the set of data extracts being produced in the simulation, as well as the ability to explore data extracts, all from a web browser. Realizing the vision outlined in this project required research into making a system that integrates end to end from simulations all the way to the user. In situ tools generally suffer from complexity and excessive software dependencies. Scoreboard, by contrast, is easy to build and integrate into simulation codes and it provides first class FORTRAN support. The Scoreboard library is capable of in situ and in transit data analysis that can produce data extracts commonly needed for Computational Fluid Dynamics (CFD) analysis. Simulations can transparently stage data in transit to a Scoreboard Endpoint program, which can accept their data and produce the requested data extracts. This lets simulations return to their work while the Endpoint works on the analysis. Efficiently staging the data at scale was a topic of this research. Scoreboard provides the means to let the user manage data extracts and monitor/steer many simulations from a web browser. This area of the research focused on discovery of in transit network components to expose and control their steering parameters within an interactive browser-based user interface that includes: system topology, gathered metrics, notifications, dynamically-generated steering controls, and exploration of visualization data products.

Whitlock, BradJoseph [Intelligent Light] (00000001↗

Performance analysis and data reduction for exascale scientific workflows

Chimbuko is the first in situ, scalable, workflow-level performance analysis tool for trace-level analysis and visualization of application performance. This tool was developed by the Co-design Center for Online Data Analysis and Reduction and funded by the U.S. Department of Energy’s Exascale Computing Project. We provide a detailed description of Chimbuko’s architecture and illustrate our online and offline visualization with multiple use cases. We also present results for the deployment and scalability of the tool as applied to a high-energy physics workflow running at large scale on the Frontier supercomputer.

97 MATHEMATICS AND COMPUTING↗

Operando video microscopy of Li plating and re-intercalation on graphite anodes during fast charging

Despite the demand for fast-charging lithium (Li)-ion batteries, high-energy-density batteries with thick graphite anodes are limited by Li plating when charging at >4C rates. In this work, plan-view operando video microscopy is applied on >3 mA h cm –2 calendared graphite electrodes to study the dynamic evolution of local state-of-charge (SoC) and Li plating during fast charging. This technique allows for visualization of the spatial heterogeneity in SoC across the electrode, nucleation and growth of Li filaments, Li re-intercalation into graphite, “dead Li” formation, and SoC equilibration. The operando microscopy analysis is complemented by ex situ imaging of through-plane gradients in SoC to gain a three-dimensional visualization of spatial heterogeneity. We demonstrate that (1) Li plating preferentially nucleates on the graphite particles that lithiate fastest during fast charging; (2) the onset of Li plating correlates with the local minimum of the graphite electrode potential; (3) galvanic corrosion currents are responsible for Li re-intercalation, dead Li formation, and SoC re-equilibration after fast charging; and (4) electrochemical signatures during OCV rest or discharge are associated with Li re-intercalation into graphite. Furthermore, this work provides insight into the Li–graphite interactions at the composite electrode level and can be used to inform strategies to diagnose and mitigate Li plating during fast charging.

25 ENERGY STORAGE↗

Data Services for Visualization and Analysis - ASC Level II Milestone (7186)

A new in transit Data Service is presented and compared to the traditional file-based workflow and the newly refactored in situ Catalyst workflow. Each workflow is enabled by the IOSS mesh interface equipped with data management layers for Exodus and CGNS (file-based), Catalyst (in situ), and FAODEL (in transit). FAODEL is a distributed object store that can transmit data across MPI allocations. Catalyst is a Para View-based visualization capability developed as part of the CSSE Data Services effort. The workflows considered here take SPARC data into Catalyst for visualization post-processing. Although still in unoptimized form, we show that the in transit approach is a viable alternative to file-based and in situ workflows and offers several advantages to both simulation and post-processing developers. Since IOSS is a mature interface with wide adoption across Sandia and externally, each workflow can be reconfigured to use different simulations that generate mesh data and post-processing tools that consume it.

97 MATHEMATICS AND COMPUTING↗

An instrument for in situ characterization of powder spreading dynamics in powder-bed-based additive manufacturing processes

In powder-bed-based metal additive manufacturing (AM), the visualization and analysis of the powder spreading process are critical for understanding the powder spreading dynamics and mechanisms. Unfortunately, the high spreading speeds, the small size of the powder, and the opacity of the materials present a great challenge for directly observing the powder spreading behavior. In this study, we report a compact and flexible powder spreading system for in situ characterization of the dynamics of the powders during the spreading process by high-speed x-ray imaging. The system enables the tracing of individual powder movement within the narrow gap between the recoater and the substrate at variable spreading speeds from 17 to 322 mm/s. The instrument and method reported here provide a powerful tool for studying powder spreading physics in AM processes and for investigating the physics of granular material flow behavior in a confined environment.

47 OTHER INSTRUMENTATION↗

Deep-learning methods for contrast enhancement and artifact reduction in cryo-electron tomography: a systematic analysis of the state of the art and proposed improvements

Cryo-electron tomography (cryo-ET) has emerged as the preferred technique for visualizing the organization of macromolecular complexes in situ and resolving their structures at subnanometre resolution [Tegunov et al. (2021)View full citation, Nat. Methods, 18, 186–193]. Despite improvements in data quality as a result of advances in detector technology, microscope stability and stage precision, the analysis and interpretation of tomograms remains challenging due to a low signal-to-noise ratio and reconstruction artifacts stemming from experimental constraints in specimen tilt during data collection resulting in a missing wedge in the Fourier space. Recently, self-supervised deep-learning methods have been proposed for contrast enhancement and reduction of resolution anisotropy in reconstructed tomograms. Here, we evaluate several state-of-the-art deep-learning methods which aim to improve the interpretability of cryo-ET reconstructions, with a focus on their performance on downstream tasks of template matching, sub­tomogram averaging and segmentation. We propose new training architectures and a loss function based on Fourier shell correlation that show improved performance over the standard U-Net with L1/L2 losses. We demonstrate our analysis on four diverse experimental datasets: purified 80S ribosomes, in situ Chlamydomonas reinhardtii, immature HIV-1 virus-like particles and INS-1E cells.

contrast enhancement↗

Processing of tungsten through electron beam melting

Additive manufacturing (AM) presents a new design paradigm for the manufacture of engineering materials through the layer-by-layer approach combined with welding theory. In the instance of difficult to process materials such as tungsten and other refractory metals, AM offers an opportunity for radical redesign of critical components for next-generation energy technologies including fusion. In this work, electron beam powder bed fusion (EB-PBF) is applied to process pure tungsten to study the influence of process parameters on the defect density of the material. Here, an in-situ image analysis algorithm is applied to pure tungsten for the first time, and is used to visualize the defect structure in AM tungsten. Finally, a cracking mechanism for AM tungsten is proposed, and suggestions for suppression of cracks in pure tungsten are offered.

36 MATERIALS SCIENCE↗