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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 361 records · Page 20

First frontier field constraints on the cosmic star formation rate density AT z ~ 10—the impact of lensing shear on completeness of high-redshift galaxy samples

In this work, we search the complete Hubble Frontier Field data set of Abell 2744 and its parallel field for $z\sim 10$ sources to further refine the evolution of the cosmic star formation rate density (SFRD) between $z\sim 8$ and $z\sim 10$. We independently confirm two images of the recently discovered triply imaged $z\sim 9.8$ source by Zitrin et al. and set an upper limit for similar $z\sim 10$ galaxies with red colors of ${J}_{125}-{H}_{160}\gt 1.2$ in the parallel field of Abell 2744. We utilize extensive simulations to derive the effective selection volume of Lyman-break galaxies at $z\sim 10$, both in the lensed cluster field and in the adjacent parallel field. Particular care is taken to include position-dependent lensing shear to accurately account for the expected sizes and morphologies of highly magnified sources. We show that both source blending and shear reduce the completeness at a given observed magnitude in the cluster, particularly near the critical curves. These effects have a significant, but largely overlooked, impact on the detectability of high-redshift sources behind clusters, and substantially reduce the expected number of highly magnified sources. The detections and limits from both pointings result in an SFRD which is consistent within the uncertainties with previous estimates at $z\sim 10$ from blank fields. The combination of these new results with all other estimates is also consistent with a rapidly declining SFRD in the 170 Myr from $z\sim 8$ to $z\sim 10$ as predicted by cosmological simulations and dark-matter halo evolution in ΛCDM. Once biases introduced by magnification-dependent completeness are accounted for, the full six cluster and parallel Frontier Field program will be an extremely powerful new data set to probe the evolution of the galaxy population at $z\gt 8$ before the advent of the James Webb Space Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗

Nonconforming Mesh Refinement for High-Order Finite Elements

In this study, we propose a general algorithm for nonconforming adaptive mesh refinement (AMR) of unstructured meshes in high-order finite element codes. Our focus is on $h$-refinement with a fixed polynomial order. The algorithm handles triangular, quadrilateral, hexahedral, and prismatic meshes of arbitrarily high-order curvature, for any order finite element space in the de Rham sequence. We present a flexible data structure for meshes with hanging nodes and a general procedure to construct the conforming interpolation operator, both in serial and in parallel. The algorithm and data structure allow anisotropic refinement of tensor product elements in two and three dimensions and support unlimited refinement ratios of adjacent elements. We report numerical experiments verifying the correctness of the algorithms and perform a parallel scaling study to show that we can adapt meshes containing billions of elements and run efficiently on 393,000 parallel tasks. Finally, we illustrate the integration of dynamic AMR into a high-order Lagrangian hydrodynamics solver.

97 MATHEMATICS AND COMPUTING↗

Heterodyne frequency-domain multispectral diffuse optical tomography of breast cancer in the parallel-plane transmission geometry

Purpose: The authors introduce a state-of-the-art all-optical clinical diffuse optical tomography (DOT) imaging instrument which collects spatially dense, multispectral, frequency-domain breast data in the parallel-plate geometry. Methods: The instrument utilizes a CCD-based heterodyne detection scheme that permits massively parallel detection of diffuse photon density wave amplitude and phase for a large number of source–detector pairs (10{sup 6}). The stand-alone clinical DOT instrument thus offers high spatial resolution with reduced crosstalk between absorption and scattering. Other novel features include a fringe profilometry system for breast boundary segmentation, real-time data normalization, and a patient bed design which permits both axial and sagittal breast measurements. Results: The authors validated the instrument using tissue simulating phantoms with two different chromophore-containing targets and one scattering target. The authors also demonstrated the instrument in a case study breast cancer patient; the reconstructed 3D image of endogenous chromophores and scattering gave tumor localization in agreement with MRI. Conclusions: Imaging with a novel parallel-plate DOT breast imager that employs highly parallel, high-resolution CCD detection in the frequency-domain was demonstrated.

60 APPLIED LIFE SCIENCES↗

Supporting Building Portfolio Investment and Policy Decision Making through an Integrated Building Utility Data Platform

The American Recovery and Reinvestment Act stimulus funding of 2009 for smart grid projects resulted in the tripling of smart meters deployment. In 2012, the Green Button initiative provided utility customers with access to their real-time1 energy usage. The availability of finely granular data provides an enormous potential for energy data analytics and energy benchmarking. The sheer volume of time-series utility data from a large number of buildings also poses challenges in data collection, quality control, and database management for rigorous and meaningful analyses. In this paper, we will describe a building portfolio-level data analytics tool for operational optimization, business investment and policy assessment using 15-minute to monthly intervals utility data. The analytics tool is developed on top of the U.S. Department of Energy’s Standard Energy Efficiency Data (SEED) platform, an open source software application that manages energy performance data of large groups of buildings. To support the significantly large volume of granular interval data, we integrated a parallel time-series database to the existing relational database. The time-series database improves on the current utility data input, focusing on real-time data collection, storage, analytics and data quality control. The fully integrated data platform supports APIs for utility apps development by third party software developers. These apps will provide actionable intelligence for building owners and facilities managers. Unlike a commercial system, this platform is an open source platform funded by the U.S. Government, accessible to the public, researchers and other developers, to support initiatives in reducing building energy consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation

This Final Scientific and Technical Report summarizes work performed under the Phase IIA SBIR project “Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation” (DE-SC0020906) from August 2023 through August 2025. The objective of the Phase IIA effort was to mature and harden capabilities developed during Phase II, with the goal of enabling practical interoperability between Coreform’s isogeometric analysis (IGA) technologies and the Multiphysics Object-Oriented Simulation Environment (MOOSE), while improving robustness, performance, and scalability for complex, nuclear-relevant geometries. Over the course of Phase IIA, the project established and validated an extraction-based interoperability pathway between Coreform tools and MOOSE. A combined mesh and matrix format was defined collaboratively with MOOSE developers and integrated into the solver, enabling standard MOOSE workflows to operate on data exported from Coreform’s IGA and Flex Representation Method (FRM) pipelines. Early demonstrations validated architectural compatibility using linear solid mechanics problems, while later efforts focused on benchmark testing and external use. By the end of the project period, engineers at BWXT were able to independently set up and execute a simulation using the Coreform–MOOSE workflow and provide direct feedback that informed further refinement. In parallel, substantial effort was devoted to improving the robustness of trimmed U-spline construction for complex CAD geometries. A growing test suite of nuclear-relevant models was compiled through collaboration with multiple stakeholders and used to drive extensive bug fixing and reliability improvements. These efforts resulted in improved robustness and performance, including the addition of fallback capabilities that enhance reliability when the underlying commercial CAD kernel fails. Performance-oriented work progressed later in the project, with the development and demonstration of methods to decompose complex geometries into structured subregions and updated data representations to support more efficient solver processing. Additionally, extensive enhancements to threadsafe parallel data structures and trimming operations established a foundation for scalable processing of large assemblies. Collaboration with Sandia National Laboratories on the SGM geometric modeling kernel advanced to a functioning interface test case, positioning the workflow for future kernel integration. Overall, the Phase IIA effort successfully transitioned the project from architectural proof-of-concept to externally exercised, solver-integrated capability, while clarifying remaining technical challenges related to standardization, performance optimization, and kernel integration.

42 ENGINEERING↗

Aspherical particle models for molecular dynamics simulation

In traditional molecular dynamics (MD) simulations, atoms and coarse-grained particles are modeled as point masses interacting via isotropic potentials. For studies where particle shape plays a vital role, more complex models are required. Here, we describe a spectrum of approaches for modeling aspherical particles, all of which are now available (some recently) as options within the LAMMPS MD package. Broadly these include two classes of models. In the first, individual particles are aspherical, either via a pairwise anisotropic potential which implicitly assigns a simple geometric shape to each particle, or in a more general way where particles store internal state which can explicitly define a complex geometric shape. In the second class of models, individual particles are simple points or spheres, but rigid body constraints are used to create composite aspherical particles in a variety of complex shapes. This work discusses parallel algorithms and associated data structures for both kinds of models, which enable dynamics simulations of aspherical particle systems across a wide range of length and time scales. We also highlight parallel performance and scalability and give a few illustrative examples of aspherical models in different contexts.

74 ATOMIC AND MOLECULAR PHYSICS↗

Snowmass Computational Frontier: Topical Group Report on Experimental Algorithm Parallelization

The substantial increase in data volume and complexity expected from future experiments will require significant investment to prepare experimental algorithms. These algorithms include physics object reconstruction, calibrations, and processing of observational data. In addition, the changing computing architecture landscape, which will be primarily composed of heterogeneous resources, will continue to pose major challenges with regard to algorithmic migration. Portable tools need to be developed that can be shared among the frontiers (e.g., for code execution on different platforms) and opportunities, such as forums or cross-experimental working groups, need to be provided where experiences and lessons learned can be shared between experiments and frontiers. At the same time, individual experiments also need to invest considerable resources to develop algorithms unique to their needs (e.g., for facilities dedicated to the experiment), and ensure that their specific algorithms will be able to efficiently exploit external heterogeneous computing facilities. Common software tools represent a cost-effective solution, providing ready-to-use software solutions as well as a platform for R&D work. These are particularly important for small experiments which typically do not have dedicated resources needed to face the challenges imposed by the evolving computing technologies. Workforce development is a key concern across frontiers and experiments, and additional support is needed to provide career opportunities for researchers working in the field of experimental algorithm development. Finally, cross-discipline collaborations going beyond high-energy physics are a key ingredient to address the challenges ahead and more support for such collaborations needs to be created. This report targets future experiments, observations and experimental algorithm development for the next 10-15 years.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

GPU-based parallel algorithm for generating massive scale-free networks using the preferential attachment model

A novel parallel algorithm is presented for generating random scale-free networks using the preferential-attachment model. The algorithm, named cuPPA, is custom-designed for single instruction multiple data (SIMD) style of parallel processing supported by modern processors such as graphical processing units (GPUs). To the best of our knowledge, our algorithm is the first to exploit GPUs, and also the fastest implementation available today, to generate scale-free networks using the preferential attachment model. A detailed performance study is presented to understand the scalability and runtime characteristics of the cuPPA algorithm. In one of the best cases, when executed on an NVidia GeForce 1080 GPU, cuPPA generates a scale-free network of two billion edges in less than 3 seconds.

Alam, Maksudul↗

Generating Billion-Edge Scale-Free Networks in Seconds: Performance Study of a Novel GPU-based Preferential Attachment Model

A novel parallel algorithm is presented for generating random scale-free networks using the preferential-attachment model. The algorithm, named cuPPA, is custom-designed for single instruction multiple data (SIMD) style of parallel processing supported by modern processors such as graphical processing units (GPUs). To the best of our knowledge, our algorithm is the first to exploit GPUs, and also the fastest implementation available today, to generate scale free networks using the preferential attachment model. A detailed performance study is presented to understand the scalability and runtime characteristics of the cuPPA algorithm. In one of the best cases, when executed on an NVidia GeForce 1080 GPU, cuPPA generates a scale free network of a billion edges in less than 2 seconds.

97 MATHEMATICS AND COMPUTING↗

Tomosaic : efficient acquisition and reconstruction of teravoxel tomography data using limited-size synchrotron X-ray beams

X-rays offer high penetration with the potential for tomography of centimetre-sized specimens, but synchrotron beamlines often provide illumination that is only millimetres wide. Here an approach is demonstrated termed Tomosaic for tomographic imaging of large samples that extend beyond the illumination field of view of an X-ray imaging system. This includes software modules for image stitching and calibration, while making use of existing modules available in other packages for alignment and reconstruction. The approach is compatible with conventional beamline hardware, while providing a dose-efficient method of data acquisition. By using parallelization on a distributed computing system, it provides a solution for handling teravoxel-sized or larger datasets that cannot be processed on a single workstation in a reasonable time. Using experimental data, the package is shown to provide good quality three-dimensional reconstruction for centimetre-sized samples with sub-micrometre pixel size.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Management and Storage of Scientific Data

Scientific discoveries rely heavily on efficient access, search, and management of massive data sets. Data management technologies have, for decades, provided foundational capabilities for scientific computing. Just as storage, input/output (I/O), and data management have been fundamental to simulation-based science for many years, so too are capable data-management technologies key to the success of today’s scientific workflows utilizing data intensive and machine learning (ML) techniques. The Department of Energy, Office of Science, Advanced Scientific Computing Research (ASCR) program has invested broadly in data-management research focused on high-performance computing (HPC) systems, from parallel file systems that store data to application software that makes these systems more productive. Still, advances in technology combined with growing diversity of supported science strongly motivate continued investment in this area. In January 2022, ASCR convened a workshop to identify priority research directions in the area of data management for high-performance and scientific computing. Attendees were challenged to identify promising approaches that would support the breadth of the DOE mission, including the explosion of artificial intelligence (AI) uses and the growing needs of experimental and observational science. Technological and science drivers were identified and considered as they relate to key aspects of data management such as interfaces, architectural design, and FAIR principles (Findable, Accessible, Interoperable, and Reusable). The thoughts of the workshop participants were distilled into a set of four priority research directions with the potential for high impact on DOE science. These research directions are summarized in the following pages.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Energy-efficient mapping of large-scale workflows under deadline constraints in big data computing systems

Large-scale workflows for big data analytics have become a main consumer of energy in data centers where moldable parallel computing models such as MapReduce are widely applied to meet high computational demands with time-varying computing resources. The granularity of task partitioning in each moldable job of such big data workflows has a significant impact on energy efficiency, which remains largely unexplored. In this paper, we analyze the properties of moldable jobs and formulate a workflow mapping problem to minimize the dynamic energy consumption of a given workflow request under a deadline constraint in big data systems. Since this problem is strongly NP-hard, we design a fully polynomial-time approximation scheme (FPTAS) for a special case with a pipeline-structured workflow on a homogeneous cluster and a heuristic for the generalized problem with an arbitrary workflow on a heterogeneous cluster. The performance superiority of the proposed solution in terms of dynamic energy saving and deadline missing rate is illustrated by extensive simulation results in comparison with existing algorithms, and further validated by real-life workflow implementation and experimental results in Hadoop/YARN systems.

97 MATHEMATICS AND COMPUTING↗

h5bench: A unified benchmark suite for evaluating HDF5 I/O performance on pre‐exascale platforms

Summary Parallel I/O is a critical technique for moving data between compute and storage subsystems of supercomputers. With massive amounts of data produced or consumed by compute nodes, high‐performant parallel I/O is essential. I/O benchmarks play an important role in this process; however, there is a scarcity of I/O benchmarks representative of current workloads on HPC systems. Toward creating representative I/O kernels from real‐world applications, we have created h5bench , a set of I/O kernels that exercise hierarchical data format version 5 (HDF5) I/O on parallel file systems in numerous dimensions. Our focus on HDF5 is due to the parallel I/O library's heavy usage in various scientific applications running on supercomputing systems. The various tests benchmarked in the h5bench suite include I/O operations (read and write), data locality (arrays of basic data types and arrays of structures), array dimensionality (one‐dimensional arrays, two‐dimensional meshes, three‐dimensional cubes), I/O modes (synchronous and asynchronous). In this paper, we present the observed performance of h5bench executed along several of these dimensions on existing supercomputers (Cori and Summit) and pre‐exascale platforms (Perlmutter, Theta, and Polaris). h5bench measurements can be used to identify performance bottlenecks and their root causes and evaluate I/O optimizations. As the I/O patterns of h5bench are diverse and capture the I/O behaviors of various HPC applications, this study will be helpful to the broader supercomputing and I/O community.

97 MATHEMATICS AND COMPUTING↗

Parallel peak pruning for scalable SMP contour tree computation

As data sets grow to exascale, automated data analysis and visualisation are increasingly important, to intermediate human understanding and to reduce demands on disk storage via in situ analysis. Trends in architecture of high performance computing systems necessitate analysis algorithms to make effective use of combinations of massively multicore and distributed systems. One of the principal analytic tools is the contour tree, which analyses relationships between contours to identify features of more than local importance. Unfortunately, the predominant algorithms for computing the contour tree are explicitly serial, and founded on serial metaphors, which has limited the scalability of this form of analysis. While there is some work on distributed contour tree computation, and separately on hybrid GPU-CPU computation, there is no efficient algorithm with strong formal guarantees on performance allied with fast practical performance. Here in this paper, we report the first shared SMP algorithm for fully parallel contour tree computation, withfor-mal guarantees of O(lgnlgt) parallel steps and O(n lgn) work, and implementations with up to 10x parallel speed up in OpenMP and up to 50x speed up in NVIDIA Thrust.

97 MATHEMATICS AND COMPUTING↗

Asynchronous distributed-memory task-parallel algorithm for compressible flows on unstructured 3D Eulerian grids

Here, we discuss the implementation of a finite element method, used to numerically solve the Euler equations of compressible flows, using an asynchronous runtime system (RTS). The algorithm is implemented for distributed-memory machines, using stationary unstructured 3D meshes, combining data-, and task-parallelism on top of the Charm++ RTS. Charm++’s execution model is asynchronous by default, allowing arbitrary overlap of computation and communication. Task-parallelism allows scheduling parts of an algorithm independently of, or dependent on, each other. Built-in automatic load balancing enables continuous redistribution of computational load by migration of work units based on real-time CPU load measurement. The RTS also features automatic checkpointing, fault tolerance, resilience against hardware failure, and supports power-, and energy-aware computation. We demonstrate scalability up to 25 x 10 9 cells at $\mathscr{O}$10 4 compute cores and the benefits of automatic load balancing for irregular workloads. The full source code with documentation is available at https://quinoacomputing.org.

42 ENGINEERING↗

The GEWEX LandFlux project: Evaluation of model evaporation using tower-based and globally gridded forcing data

Determining the spatial distribution and temporal development of evaporation at regional and global scales is required to improve our understanding of the coupled water and energy cycles and to better monitor any changes in observed trends and variability of linked hydrological processes. With recent international efforts guiding the development of long-term and globally distributed flux estimates, continued product assessments are required to inform upon the selection of suitable model structures and also to establish the appropriateness of these multi-model simulations for global application. In support of the objectives of the Global Energy and Water Cycle Exchanges (GEWEX) LandFlux project, four commonly used evaporation models are evaluated against data from tower-based eddy-covariance observations, distributed across a range of biomes and climate zones. The selected schemes include the Surface Energy Balance System (SEBS) approach, the Priestley–Taylor Jet Propulsion Laboratory (PT-JPL) model, the Penman–Monteith-based Mu model (PM-Mu) and the Global Land Evaporation Amsterdam Model (GLEAM). Here we seek to examine the fidelity of global evaporation simulations by examining the multi-model response to varying sources of forcing data. To do this, we perform parallel and collocated model simulations using tower-based data together with a global-scale grid-based forcing product. Through quantifying the multi-model response to high-quality tower data, a better understanding of the subsequent model response to the coarse-scale globally gridded data that underlies the LandFlux product can be obtained, while also providing a relative evaluation and assessment of model performance. Using surface flux observations from 45 globally distributed eddy-covariance stations as independent metrics of performance, the tower-based analysis indicated that PT-JPL provided the highest overall statistical performance (0.72; 61 W m –2 ; 0.65), followed closely by GLEAM (0.68; 64 W m –2 ; 0.62), with values in parentheses representing the R 2 , RMSD and Nash–Sutcliffe efficiency (NSE), respectively. PM-Mu (0.51; 78 W m –2 ; 0.45) tended to underestimate fluxes, while SEBS (0.72; 101 W m –2 ; 0.24) overestimated values relative to observations. A focused analysis across specific biome types and climate zones showed considerable variability in the performance of all models, with no single model consistently able to outperform any other. Results also indicated that the global gridded data tended to reduce the performance for all of the studied models when compared to the tower data, likely a response to scale mismatch and issues related to forcing quality. Rather than relying on any single model simulation, the spatial and temporal variability at both the tower- and grid-scale highlighted the potential benefits of developing an ensemble or blended evaporation product for global-scale LandFlux applications. Hence, challenges related to the robust assessment of the LandFlux product are also discussed.

58 GEOSCIENCES↗

Coupling Big Data Analytics and Reactive Transport Modeling for Cost-effective Groundwater Monitoring - 17163

This study presents an innovative approach for sustainable and cost-effective groundwater monitoring. This approach takes advantage of recent advances in various technologies: (1) in situ autonomous sensors, (2) big data analytics, and (3) parallel high-performance computing for flow and reactive transport modeling. In situ sensors are used to periodically measure the key variables (such as pH, redox potential, electrical conductivity, and groundwater level), which control contaminant mobility and the plume spatial and temporal distribution. Based on a limited number of groundwater sampling, the data analytics methods-data mining and machine learning-allow us to identify and quantify the correlations between the in situ-measured variables and contaminant concentrations, and also to detect significant changes associated with the plume mobility. In addition, a state-of-the-art parallel numerical flow and reactive transport simulator Amanzi, and uncertainty quantification software Agni are used to provide an improved physical and mechanistic understanding of the contaminated groundwater system behavior, and to predict the long-term plume distribution for optimizing and adapting the monitoring strategy. Amanzi and Agni were developed as part of the Advanced Simulation Capability for Environmental Management (ASCEM) program of the DOE Office of Environmental Management. Such modeling is critical, particularly, for assessing the impact of climate change and associated hydrological shifts. The developed approach is expected to significantly reduce the groundwater sampling frequency and associated cost. In addition, the real-time information on plume mobility serves as an early warning system, improving the resiliency of contaminated or potentially contaminated sites. We demonstrate this approach using as an example the Savannah River Site (SRS) F-Area, where groundwater is contaminated by various radionuclides, including uranium, tritium and technetium. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗