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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum Computing and Simulations for Energy-Related Applications

Quantum Information Science (QIS) is an emerging field that has the potential to cause revolutionary advances in many areas of science and engineering, and nations around the world are vying for dominance in the field. To support DOE urgent task to make sure the U.S. wins the quantum race, in Spring of 2019 NETL started to establish and maintain QIS competency by focusing on energy-related applications. After more than five years’ hard-working, NETL QUEST (quantum for energy systems & technologies) team has made great progress on quantum sensing and quantum computing for energy applications. Significant outcomes have been achieved. To report our research progress and to propose new research directions, in this presentation at the American Physical Society (APS) annual meeting, I'm highlighting the progress of QUEST team on quantum computing for energy-related applications.

quantum computing↗
DOE OSTI2017

Numerical Analysis of 2-D and 3-D MHD Flows Relevant to Fusion Applications

Here, the analysis of many fusion applications such as liquid-metal blankets requires application of computational fluid dynamics (CFD) methods for electrically conductive liquids in geometrically complex regions and in the presence of a strong magnetic field. A current state of the art general purpose CFD code allows modeling of the flow in complex geometric regions, with simultaneous conjugated heat transfer analysis in liquid and surrounding solid parts. Together with a magnetohydrodynamics (MHD) capability, the general purpose CFD code will be a valuable tool for the design and optimization of fusion devices. This paper describes an introduction of MHD capability into the general purpose CFD code CFX, part of the ANSYS Workbench. The code was adapted for MHD problems using a magnetic induction approach. CFX allows introduction of user-defined variables using transport or Poisson equations. For MHD adaptation of the code three additional transport equations were introduced for the components of the magnetic field, in addition to the Poisson equation for electric potential. The Lorentz force is included in the momentum transport equation as a source term. Fusion applications usually involve very strong magnetic fields, with values of the Hartmann number of up to tens of thousands. In this situation a system of MHD equations become very rigid with very large source terms and very strong variable gradients. To increase system robustness, special measures were introduced during the iterative convergence process, such as linearization using source coefficient for momentum equations. The MHD implementation in general purpose CFD code was tested against benchmarks, specifically selected for liquid-metal blanket applications. Results of numerical simulations using present implementation closely match analytical solutions for a Hartmann number of up to 1500 for a 2-D laminar flow in the duct of square cross section, with conducting and nonconducting walls. Results for a 3-D test case are also included.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Kelpie: FY2014 Project Update

The ASC CSSE project Kelpie is a research and development project focused on developing a distributed, in-memory data management system that can be leveraged in a number of high-performance computing (HPC) applications. After FY13s demonstration that a key/value data store could be implemented on top of the Nessie RDMA/RPC library, we began refactoring Kelpie in FY14 in order to make it more usable by other research teams that need it for upcoming milestones. This report provides a summary of the different efforts in FY14 that took place to make Kelpie a more usable system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Celeritas R&D Report: Accelerating Geant4

Celeritas is a new Monte Carlo (MC) detector simulation code designed for computationally intensive applications on high-performance heterogeneous architectures. In the past two years Celeritas has advanced from prototyping a Graphics Processing Unit (GPU)-based single physics model in infinite medium to implementing a full set of electromagnetic (EM) physics processes in complex geometries. The current release of Celeritas, version 0.4, has incorporated full device-based navigation, an event loop in the presence of magnetic fields, and detector hit scoring. New functionality incorporates a scheduler to offload electromagnetic physics to the GPU within a Geant4-driven simulation, enabling straightforward integration of Celeritas into the high energy physics (HEP) experimental frameworks CMSSW and ATLAS FullSimLight. On the Perlmutter supercomputer, Celeritas performs EM physics between 3× and 18× faster using the machine’s Nvidia GPUs compared to using only CPUs, corresponding to an electrical power efficiency up to a factor of 5. When running a multithreaded Geant4 ATLAS test beam application with full hadronic physics, using Celeritas to accelerate the EM physics results in an overall simulation speedup of 1.7–2.2× on GPU and 1.2× on CPU. In a CMS test application using tt¯ events and the prototype Run 4 configuration, compared to Geant4 CPU, Celeritas with a Nvidia A100 improves overall throughput up to a factor of 2.7× but cannot be efficiently shared with more than 8 cores.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

On a Simplified Approach to Achieve Parallel Performance and Portability Across CPU and GPU Architectures

This paper presents software advances to easily exploit computer architectures consisting of a multi-core CPU and CPU+GPU to accelerate diverse types of high-performance computing (HPC) applications using a single code implementation. The paper describes and demonstrates the performance of the open-source C++ matrix and array (MATAR) library that uniquely offers: (1) a straightforward syntax for programming productivity, (2) usable data structures for data-oriented programming (DOP) for performance, and (3) a simple interface to the open-source C++ Kokkos library for portability and memory management across CPUs and GPUs. The portability across architectures with a single code implementation is achieved by automatically switching between diverse fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. The MATAR library solves many longstanding challenges associated with easily writing software that can run in parallel on any computer architecture. This work benefits projects seeking to write new C++ codes while also addressing the challenges of quickly making existing Fortran codes performant and portable over modern computer architectures with minimal syntactical changes from Fortran to C++. We demonstrate the feasibility of readily writing new C++ codes and modernizing existing codes with MATAR to be performant, parallel, and portable across diverse computer architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

On the Suitability of MPI as a PGAS Runtime

Partitioned Global Address Space (PGAS) models are emerging as a popular alternative to MPI models for designing scalable applications. At the same time, MPI remains a ubiquitous communication subsystem due to its standardization, high performance, and availability on leading platforms. In this paper, we explore the suitability of using MPI as a scalable PGAS communication subsystem. We focus on the Remote Memory Access (RMA) communication in PGAS models which typically includes {\em get, put,} and {\em atomic memory operations}. We perform an in-depth exploration of design alternatives based on MPI. These alternatives include using a semantically-matching interface such as MPI-RMA, as well as not-so-intuitive interfaces such as MPI two-sided with a combination of multi-threading and dynamic process management. With an in-depth exploration of these alternatives and their shortcomings, we propose a novel design which is facilitated by the data-centric view in PGAS models. This design leverages a combination of highly tuned MPI two-sided semantics and an automatic, user-transparent split of MPI communicators to provide asynchronous progress. We implement the asynchronous progress ranks approach and other approaches within the Communication Runtime for Exascale which is a communication subsystem for Global Arrays. Our performance evaluation spans pure communication benchmarks, graph community detection and sparse matrix-vector multiplication kernels, and a computational chemistry application. The utility of our proposed PR-based approach is demonstrated by a 2.17x speed-up on 1008 processors over the other MPI-based designs.

Computational modeling↗
DOE OSTI2018

I/O load balancing for big data HPC applications

High Performance Computing (HPC) big data problems require efficient distributed storage systems. However, at scale, such storage systems often experience load imbalance and resource contention due to two factors: the bursty nature of scientific application I/O; and the complex I/O path that is without centralized arbitration and control. For example, the extant Lustre parallel file system-that supports many HPC centers-comprises numerous components connected via custom network topologies, and serves varying demands of a large number of users and applications. Consequently, some storage servers can be more loaded than others, which creates bottlenecks and reduces overall application I/O performance. Existing solutions typically focus on per application load balancing, and thus are not as effective given their lack of a global view of the system. In this paper, we propose a data-driven approach to load balance the I/O servers at scale, targeted at Lustre deployments. To this end, we design a global mapper on Lustre Metadata Server, which gathers runtime statistics from key storage components on the I/O path, and applies Markov chain modeling and a minimum-cost maximum-flow algorithm to decide where data should be placed. Evaluation using a realistic system simulator and a real setup shows that our approach yields better load balancing, which in turn can improve end-to-end performance.

Paul, Arnab K.↗
DOE OSTI2022

High-Temperature Creep Test Suite for Grizzly

A recent development in the Grizzly has focused on improving its ability to model the high-temperature response of alloys, enabling its use for predictive modeling of material response for advanced reactor applications. This report documents an effort to expand the example and assessment test suites in Grizzly to include a set of problems that exercise the models for high-temperature response of components relevant to advanced reactors. These problems can be used to assess the accuracy of models, provide examples for users interested in modeling this class of problems, monitoring performance on large-scale problems and as test cases for future feature development.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Initial operating capability for the hypercluster parallel-processing test bed

The NASA Lewis Research Center is investigating the benefits of parallel processing to applications in computational fluid and structural mechanics. To aid this investigation, NASA Lewis is developing the Hypercluster, a multi-architecture, parallel-processing test bed. The initial operating capability (IOC) being developed for the Hypercluster is described. The IOC will provide a user with a programming/operating environment that is interactive, responsive, and easy to use. The IOC effort includes the development of the Hypercluster Operating System (HYCLOPS). HYCLOPS runs in conjunction with a vendor-supplied disk operating system on a Front-End Processor (FEP) to provide interactive, run-time operations such as program loading, execution, memory editing, and data retrieval. Run-time libraries, that augment the FEP FORTRAN libraries, are being developed to support parallel and vector processing on the Hypercluster. Special utilities are being provided to enable passage of information about application programs and their mapping to the operating system. Communications between the FEP and the Hypercluster are being handled by dedicated processors, each running a Message-Passing Kernel, (MPK). A shared-memory interface allows rapid data exchange between HYCLOPS and the communications processors. Input/output handlers are built into the HYCLOPS-MPK interface, eliminating the need for the user to supply separate I/O support programs on the FEP.

Cole, Gary L.↗
NASA NTRS2006

Advanced Technologies for Future Spacecraft Cockpits and Space-based Control Centers

The National Aeronautics and Space Administration (NASA) is embarking on a new era of Space Exploration, aimed at sending crewed spacecraft beyond Low Earth Orbit (LEO), in medium and long duration missions to the Lunar surface, Mars and beyond. The challenges of such missions are significant and will require new technologies and paradigms in vehicle design and mission operations. Current roles and responsibilities of spacecraft systems, crew and the flight control team, for example, may not be sustainable when real-time support is not assured due to distance-induced communication lags, radio blackouts, equipment failures, or other unexpected factors. Therefore, technologies and applications that enable greater Systems and Mission Management capabilities on-board the space-based system will be necessary to reduce the dependency on real-time critical Earth-based support. The focus of this paper is in such technologies that will be required to bring advance Systems and Mission Management capabilities to space-based environments where the crew will be required to manage both the systems performance and mission execution without dependence on the ground. We refer to this concept as autonomy. Environments that require high levels of autonomy include the cockpits of future spacecraft such as the Mars Exploration Vehicle, and space-based control centers such as a Lunar Base Command and Control Center. Furthermore, this paper will evaluate the requirements, available technology, and roadmap to enable full operational implementation of onboard System Health Management, Mission Planning/re-planning, Autonomous Task/Command Execution, and Human Computer Interface applications. The technology topics covered by the paper include enabling technology to perform Intelligent Caution and Warning, where the systems provides directly actionable data for human understanding and response to failures, task automation applications that automate nominal and Off-nominal task execution based on human input or integrated health state-derived conditions. Shifting from Systems to Mission Management functions, we discuss the role of automated planning applications (tactical planning) on-board, which receive data from the other cockpit automation systems and evaluate the mission plan against the dynamic systems and mission states and events, to provide the crew with capabilities that enable them to understand, change, and manage the timeline of their mission. Lastly, we discuss the role of advanced human interface technologies that organize and provide the system md mission information to the crew in ways that maximize their situational awareness and ability to provide oversight and control of aLl the automated data and functions.

Garcia-Galan, Carlos↗
DOE OSTI2018

Novel deep learning methods for track reconstruction

For the past year, the HEP.TrkX project has been investigating machine learning solutions to LHC particle track reconstruction problems. A variety of models were studied that drew inspiration from computer vision applications and operated on an image-like representation of tracking detector data. While these approaches have shown some promise, image-based methods face challenges in scaling up to realistic HL-LHC data due to high dimensionality and sparsity. In contrast, models that can operate on the spacepoint representation of track measurements ("hits") can exploit the structure of the data to solve tasks efficiently. In this paper we will show two sets of new deep learning models for reconstructing tracks using space-point data arranged as sequences or connected graphs. In the first set of models, Recurrent Neural Networks (RNNs) are used to extrapolate, build, and evaluate track candidates akin to Kalman Filter algorithms. Such models can express their own uncertainty when trained with an appropriate likelihood loss function. The second set of models use Graph Neural Networks (GNNs) for the tasks of hit classification and segment classification. These models read a graph of connected hits and compute features on the nodes and edges. They adaptively learn which hit connections are important and which are spurious. The models are scaleable with simple architecture and relatively few parameters. Results for all models will be presented on ACTS generic detector simulated data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2024

3D Cloud Masking Across A Broad Swath Using Multi-Angle Polarimetry and Deep Learning

Understanding the 3-dimensional structure of clouds is of crucial importance to modeling our changing climate. Active sensors, such as radar and lidar, provide accurate vertical cloud profiles, but are mostly restricted to along-track sampling. Passive sensors can capture a wide swath, but struggle to see beneath cloud tops. In essence, both types of products are restricted to two dimensions: as a cross-section in the active case, and an image in the passive case. However, multi-angle sensor configurations contain implicit information about 3D structure, due to parallax and atmospheric path differences. Extracting that implicit information can be challenging, requiring computationally expensive radiative transfer techniques. Machine learning, as an alternative, may be able to capture some of the complexity of a full 3D radiative transfer solution with significantly less computational expense. In this work, we make three contributions towards understanding 3D cloud structure from multi-angle polarimetry. First, we introduce a large-scale, publicly available dataset that fuses existing cloud products into a format more amenable to machine learning. This dataset treats multi-angle polarimetry as an input, and radar-based vertical cloud profiles as an output. Second, we describe and evaluate strong baseline machine learning models based that predict these profiles from the passive imagery. Notably, these models are trained only on center-swath labels, but can predict cloud profiles over the entire passive imagery swath. Third, we leverage the information-theoretic nature of machine learning to draw conclusions about the relative utility of various sensor configurations, including spectral channels, viewing angles, and polarimetry. These findings have implications for Earth-observing missions such as NASA’s Plankton, Aerosol, Cloud-ocean Ecosystem (PACE) and Atmosphere Observing System (AOS) missions, as well as in informing future applications of computer vision to atmospheric remote sensing.

clouds↗
NASA NTRS1994

Generation of gear tooth surfaces by application of CNC machines

This study will demonstrate the importance of application of computer numerically controlled (CNC) machines in generation of gear tooth surfaces with new topology. This topology decreases gear vibration and will extend the gear capacity and service life. A preliminary investigation by a tooth contact analysis (TCA) program has shown that gear tooth surfaces in line contact (for instance, involute helical gears with parallel axes, worm gear drives with cylindrical worms, etc.) are very sensitive to angular errors of misalignment that cause edge contact and an unfavorable shape of transmission errors and vibration. The new topology of gear tooth surfaces is based on the localization of bearing contact, and the synthesis of a predesigned parabolic function of transmission errors that is able to absorb a piecewise linear function of transmission errors caused by gear misalignment. The report will describe the following topics: description of kinematics of CNC machines with six degrees of freedom that can be applied for generation of gear tooth surfaces with new topology. A new method for grinding of gear tooth surfaces by a cone surface or surface of revolution based on application of CNC machines is described. This method provides an optimal approximation of the ground surface to the given one. This method is especially beneficial when undeveloped ruled surfaces are to be ground. Execution of motions of the CNC machine is also described. The solution to this problem can be applied as well for the transfer of machine tool settings from a conventional generator to the CNC machine. The developed theory required the derivation of a modified equation of meshing based on application of the concept of space curves, space curves represented on surfaces, geodesic curvature, surface torsion, etc. Condensed information on these topics of differential geometry is provided as well.

Litvin, F. L.↗
DOE OSTI2024

The Data Mine model for accessible partnerships in data science

Abstract The Data Mine at Purdue University is a pioneering experiential learning community for undergraduate and graduate students of any background to learn data science. The first data‐intensive experience embedded in a large learning community, The Data Mine had nearly 1300 students in academic year (AY) 2022–2023 and nearly 1700 students for AY 2023–2024. The Data Mine embodies data‐infused education, research, and collaboration. Students learn Python, R, SQL, and shell‐scripting, while working on weekly projects within a high‐performance computing (HPC) cluster. In the Corporate Partners cohort, students work on teams of 5–15 students, led by a paid student team leader. Each cohort follows an Agile approach, working on data‐intensive projects provided by industry partners and mentored by company employees. Students develop professional and data skills throughout the academic year, from August through April. Many students return in subsequent years to the program, increasing their tenure with a Corporate Partner. Student teams are inherently interdisciplinary; students from 133 different majors are involved in the program, ranging from new incoming students through PhD level students. These interdisciplinary teams of students bring new perspectives to challenging problems in which data science is a key part of the solution. The interdisciplinary teams foster an environment of synthesis with ideas and solutions. Students come together with different life experiences, different levels of technical skill, but also varying ways they navigate paths to solutions because of the variety of majors represented, resulting in a more creative and robust solution than a traditional data science program. This article is categorized under: Applications of Computational Statistics > Education in Computational Statistics

Betz, Margaret A.↗
DOE OSTI2020

Flexspander: augmenting expander networks in high-performance systems with optical bandwidth steering

Communication efficiency is one of the deciding factors in determining many of today’s high-performance computing (HPC) applications. Traditionally, HPC systems have been on static network topologies, making them inflexible to the variety of skewed traffic demands that may arise due to the spatial locality inherent in many applications. To handle traffic locality, researchers have proposed integrating optical circuit switches (OCSs) into the network architecture, which reconfigures the network topology to alter and dynamically adapt to the predicted traffic. In this paper, we present a novel reconfigurable network topology called Flexspander. Beyond offering a flexible interconnect, Flexspander also offers full flexibility in terms of construction and can be built with any arbitrary combination of commercial electrical packet switches and OCSs. We evaluate Flexspander performance through extensive simulations with multiple network traces, and our results show improved performance for Flexspander over currently proposed static and reconfigurable topologies in terms of the flow completion time.

Teh, Min Yee↗
DOE OSTI2022

Fast Characterization of Inducible Regions of Atrial Fibrillation Models With Multi-Fidelity Gaussian Process Classification

Computational models of atrial fibrillation have successfully been used to predict optimal ablation sites. A critical step to assess the effect of an ablation pattern is to pace the model from different, potentially random, locations to determine whether arrhythmias can be induced in the atria. In this work, we propose to use multi-fidelity Gaussian process classification on Riemannian manifolds to efficiently determine the regions in the atria where arrhythmias are inducible. We build a probabilistic classifier that operates directly on the atrial surface. We take advantage of lower resolution models to explore the atrial surface and combine seamlessly with high-resolution models to identify regions of inducibility. We test our methodology in 9 different cases, with different levels of fibrosis and ablation treatments, totalling 1,800 high resolution and 900 low resolution simulations of atrial fibrillation. When trained with 40 samples, our multi-fidelity classifier that combines low and high resolution models, shows a balanced accuracy that is, on average, 5.7% higher than a nearest neighbor classifier. We hope that this new technique will allow faster and more precise clinical applications of computational models for atrial fibrillation. All data and code accompanying this manuscript will be made publicly available at: https://github.com/fsahli/AtrialMFclass.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Approximation algorithms in combinatorial scientific computing

We survey recent work on approximation algorithms for computing degree-constrained subgraphs in graphs and their applications in combinatorial scientific computing. The problems we consider include maximization versions of cardinality matching, edge-weighted matching, vertex-weighted matching and edge-weighted $b$ -matching, and minimization versions of weighted edge cover and $b$ -edge cover. Exact algorithms for these problems are impractical for massive graphs with several millions of edges. For each problem we discuss theoretical foundations, the design of several linear or near-linear time approximation algorithms, their implementations on serial and parallel computers, and applications. Our focus is on practical algorithms that yield good performance on modern computer architectures with multiple threads and interconnected processors. We also include information about the software available for these problems.

Mathematics↗