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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Empowering Scientific Discovery Through Computing at the Advanced Photon Source

This paper explores the challenges and solutions for managing and processing the vast amount of data generated by the Advanced Photon Source (APS), a synchrotron light source facility producing ultra-bright x-rays for diverse scientific domains. With 68 experimental beamlines covering materials research, biology, and more, the APS serves a wide user base across academia, government, and industry. The ongoing upgrade of the APS storage ring and installation of new instruments will amplify data generation and processing demands. This paper discusses the approach to address these demands through automated data processing using standardized workflows that produce faster scientific insights. The APS Data Management System coordinates various data related tasks to manage storage, data transfer, metadata cataloging, data processing, and interfaces with tools provided by Globus. Through integration with the Argonne Leadership Computing Facility (ALCF), APS users can efficiently access high-performance computing resources. Standardized workflows have led to reduced computational burdens on scientists and greater accessibility of high performance computing resources. We demonstrate how standardization and collaboration enable scientists to rapidly convert raw data into meaningful scientific results, establishing a streamlined path from data collection to analysis and ultimately to publication.

Parraga, Hannah↗
NASA NTRS1991

National research and education network

Some goals of this network are as follows: Extend U.S. technological leadership in high performance computing and computer communications; Provide wide dissemination and application of the technologies both to the speed and the pace of innovation and to serve the national economy, national security, education, and the global environment; and Spur gains in the U.S. productivity and industrial competitiveness by making high performance computing and networking technologies an integral part of the design and production process. Strategies for achieving these goals are as follows: Support solutions to important scientific and technical challenges through a vigorous R and D effort; Reduce the uncertainties to industry for R and D and use of this technology through increased cooperation between government, industry, and universities and by the continued use of government and government funded facilities as a prototype user for early commercial HPCC products; and Support underlying research, network, and computational infrastructures on which U.S. high performance computing technology is based.

Villasenor, Tony↗
DOE OSTI2026

Development of MOSCATO: A CFD-Level Electrochemistry and Corrosion Simulator for Molten Salt Systems

For both coolant and fueled variants of molten salt reactors (MSRs), the corrosion of structural materials is a significant challenge. The corrosion stems from chemical and electrochemical reactions initiated by fissile material, fission products, and impurities in the salt. Lower-fidelity models rely on empirical correlations for mass transfer, simplified lumped temperature profiles, and similar assumptions. They do not capture detailed spatial variations in complex geometries, creating the need for high-fidelity modeling to bridge this gap.As we approach the demonstration and possible deployment of MSRs in this decade, the development of a high-fidelity, high-performance simulator becomes imperative. To simulate the complex electrochemical environment and corrosion within molten salt systems, we have developed the Molten Salt Chemistry And TranspOrt (MOSCATO) code. This endeavor is comprised of three essential components. First, mass transfer equations are coupled with the Navier-Stokes equations in order to account for the transport of species in the salt. Second, the diffusion of alloy constituents, such as Cr, Fe, Ni, etc. is simulated within the structural metals. Third, the alloy and salt domains are coupled to account for the heterogeneous chemical and electrochemical reactions that occur at the salt-alloy interface.MOSCATO manages all three components within the framework of the highly scalable, open-source spectral element method computational fluid dynamics code Nek5000/NekRS. This integration enables MOSCATO to harness the immense computational power of modern high-performance computing resources, ensuring both high fidelity and computational speed.In addition to code development, we have initiated a comprehensive verification and validation campaign, utilizing data from diverse sources. First, MOSCATO's electrochemical solver was verified with reference numerical data. Then validation occurred against experiments: one of a thermal galvanic cell and the other for corrosion in flowing molten salt of FLiNaK (LiF-NaF-KF). This campaign verified and validated MOSCATO as a reliable tool for simulating electrochemical environments and corrosion in molten salt systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

TOWARDS RAPID RESPONSE UPDATES OF POPULATIONS AT RISK

Understanding population at risks has been a focus of the LandScan program through its development of population estimates. With advancements in computer vision, deep learning technologies and access to High Performance Computing (HPC) and high resolution imagery, population estimates are now modeled at the building level. However, when those patterns are disrupted, rapid updates to population distribution estimates are needed to support humanitarian aid and response. Oak Ridge National Laboratory (ORNL) recently adapted an existing deep learning building footprint extraction model in development of a scalable approach to Building Damage Assessments (BDA). This new opportunity opens the possibility of automating BDA to support rapid population distribution estimate updates for geographic areas involved in geopolitical conflicts or natural events for humanitarian aid and response or where to focus recovery efforts. In addition, incorporate social surveys to further model human behavior under conflict or other scenarios that disrupt normal patterns of life.

Urban, Marie↗
DOE OSTI2022

Machine-Learning Accelerated Studies of Materials with High Performance and Edge Computing

In the studies of materials, experimental measurements often serve as the reference to verify physics theory and modeling; while theory and modeling provide a fundamental understanding of the physics and principles behind. However, the interactions and cross validation between them have long been a challenge even to-date. Not only that inferring a physics model from experimental data is itself a difficult inverse problem, another major challenge is the orders-of-magnitude longer wall-clock time required to carry out high-fidelity computer modeling to match the timescale of experiments. We envisage that by combining high performance computing, data science, and edge computing technology, the current predicament can be alleviated, and a new paradigm of data-driven physics research will open up. For example, we can accelerate computer simulations by first performing the large-scale modeling on high performance computers and train a machine-learned surrogate model. This computationally inexpensive surrogate model can then be transferred to the computing units residing closely to the experimental facilities to perform high-fidelity simulations at a much higher throughout. The model will also be more amenable to analyzing and validating experimental observations in comparable time scales at a much lower computational cost. Further integration of these accelerated computer simulations with an outer machine learning loop can also inform and direct future experiments, while making the inverse problem of physics model inference more tractable. We will demonstrate a proof-of-concept by using a quantum Monte Carlo application, Dynamical Cluster Approximation (DCA++), to machine-learn a surrogate model and accelerate the study of quantum correlated materials.

Li, Ying Wai↗
NASA NTRS2013

Human and Robotic Space Mission Use Cases for High-Performance Spaceflight Computing

Spaceflight computing is a key resource in NASA space missions and a core determining factor of spacecraft capability, with ripple effects throughout the spacecraft, end-to-end system, and mission. Onboard computing can be aptly viewed as a "technology multiplier" in that advances provide direct dramatic improvements in flight functions and capabilities across the NASA mission classes, and enable new flight capabilities and mission scenarios, increasing science and exploration return. Space-qualified computing technology, however, has not advanced significantly in well over ten years and the current state of the practice fails to meet the near- to mid-term needs of NASA missions. Recognizing this gap, the NASA Game Changing Development Program (GCDP), under the auspices of the NASA Space Technology Mission Directorate, commissioned a study on space-based computing needs, looking out 15-20 years. The study resulted in a recommendation to pursue high-performance spaceflight computing (HPSC) for next-generation missions, and a decision to partner with the Air Force Research Lab (AFRL) in this development.

use cases↗
DOE OSTI2020

Scalability of high-performance PDE solvers

Performance tests and analyses are critical to effective high-performance computing software development and are central components in the design and implementation of computational algorithms for achieving faster simulations on existing and future computing architectures for large-scale application problems. In this article, we explore performance and space-time trade-offs for important compute-intensive kernels of large-scale numerical solvers for partial differential equations (PDEs) that govern a wide range of physical applications. We consider a sequence of PDE-motivated bake-off problems designed to establish best practices for efficient high-order simulations across a variety of codes and platforms. We measure peak performance (degrees of freedom per second) on a fixed number of nodes and identify effective code optimization strategies for each architecture. In addition to peak performance, we identify the minimum time to solution at 80% parallel efficiency. The performance analysis is based on spectral and p-type finite elements but is equally applicable to a broad spectrum of numerical PDE discretizations, including finite difference, finite volume, and h-type finite elements.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2000

Multidisciplinary High-Fidelity Analysis and Optimization of Aerospace Vehicles: Preliminary Results - Part 2

An objective of the High Performance Computing and Communication Program at the NASA Langley Research Center is to demonstrate multidisciplinary shape and sizing optimization of a complete aerospace vehicle configuration by using high-fidelity finite-element structural analysis and computational fluid dynamics aerodynamic analysis in a distributed, heterogeneous computing environment that includes high performance parallel computing. A software system has been designed and implemented to integrate a set of existing discipline analysis codes, some of them computationally intensive, into a distributed computational environment for the design of a high-speed civil transport configuration. The paper describes both the preliminary results from implementing and validating the multidisciplinary analysis and the results from an aerodynamic optimization. The discipline codes are integrated by using the Java programming language and a Common Object Request Broker Architecture compliant software product. A companion paper describes the formulation of the multidisciplinary analysis and optimization system.

Walsh, J. L.↗
DOE OSTI2021

RSE-Ops

If DevOps is the intersection of "Developer" and "Operations," then how does this concept map to high performance computing? The answer is RSE-ops, or the intersection of Research Software Engineering and Operations. Research Software Engineers (RSEs) are the individuals writing code for scientific software, and supporting researchers to use codes on high performance computing systems. RSE-ops, then, generally refers to best practices for development and operations of scientific software, which typically happens in a high performance computing environment. A comparison can be made to Cloud Native Devops, which is a similar term that has emerged around Cloud Native Computing. It refers to the application of DevOps practices to the cloud.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2002

[Earth and Space Sciences Project Services for NASA HPCC]

This grant supported the effort to characterize the problem domain of the Earth Science Technology Office's Computational Technologies Project, to engage the Beowulf Cluster Computing Community as well as the High Performance Computing Research Community so that we can predict the applicability of said technologies to the scientific community represented by the CT project and formulate long term strategies to provide the computational resources necessary to attain the anticipated scientific objectives of the CT project. Specifically, the goal of the evaluation effort is to use the information gathered over the course of the Round-3 investigations to quantify the trends in scientific expectations, the algorithmic requirements and capabilities of high-performance computers to satisfy this anticipated need.

Merkey, Phillip↗
NASA NTRS2005

[Earth Science Technology Office's Computational Technologies Project]

This grant supported the effort to characterize the problem domain of the Earth Science Technology Office's Computational Technologies Project, to engage the Beowulf Cluster Computing Community as well as the High Performance Computing Research Community so that we can predict the applicability of said technologies to the scientific community represented by the CT project and formulate long term strategies to provide the computational resources necessary to attain the anticipated scientific objectives of the CT project. Specifically, the goal of the evaluation effort is to use the information gathered over the course of the Round-3 investigations to quantify the trends in scientific expectations, the algorithmic requirements and capabilities of high-performance computers to satisfy this anticipated need.

Fischer, James↗
DOE OSTI2023

Enabling Scalable VQE Simulation on Leading HPC Systems

Large-scale simulations of quantum circuits pose significant challenges, especially in the context of quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator, called NWQ-Sim, and demonstrate its capability to simulate large quantum chemistry problems on NERSC's Perlmutter supercomputer. Integrating NWQ-Sim with XACC, we have executed QPE and VQE algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources to advance quantum chemistry and other applications of near-term quantum devices.

Wang, Meng↗
DOE OSTI2022

FBMPI

SAND2022-3387 O FallBack MPI (FBMPI) is a fallback implementation of the Message Passing Interface (MPI) which is used in high performance computing software. FBMPI ensures that MPI is always present so that high performance computing software does not need to spend funding on the use case where MPI is not present. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Ibanez-Granados, Daniel↗
DOE OSTI2024

HPC-FAIR: A Framework Managing Data and AI Models for Analyzing and Optimizing Scientific Applications

The increasing reliance on machine learning (ML) to analyze and optimize large-scale scientific applications on supercomputers faces a significant bottleneck: the lack of readily available, high-quality training datasets and the difficulty in reusing existing AI models. This project was motivated by the urgent need to address the “FAIR” principles (Findability, Accessibility, Interoperability, Reusability) for both training datasets and AI models in the high-performance computing (HPC) domain. The project developed HPC-FAIR, a high-performance computing data management framework designed to centralize HPC-related datasets and AI models within a unified hub. To ensure interoperability, the framework established a standardized representation and vocabulary (ontology) for both data and models. HPC-FAIR also implemented automated workflows to streamline data processing, model access, and benchmarking. Additionally, the project focused on optimizing data harnessing efficiency through advanced techniques like deep reuse and compression-based analytics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

National Virtual Biotechnology Laboratory: Report on Rapid R&D Solutions to the COVID-19 Crisis

With funding from the CARES Act, the U.S Department of Energy (DOE) established the National Virtual Biotechnology Laboratory (NVBL) in March 2020 to address key challenges associated with the COVID-19 crisis. NVBL brought together the broad scientific and technical expertise and resources of DOE’s 17 national laboratories to help tackle medical supply short ages, discover potential drugs to fight the virus, develop and validate COVID-19 testing methods, model disease spread and impact across the nation, and understand virus transport in buildings and the environment. National laboratory resources leveraged for this effort include a suite of world-leading user facilities broadly available to the research community, such as light and neutron sources, nanoscale science research centers, sequencing and biocharacterization facilities, and high-performance computing facilities. Within months, NVBL teams produced innovations in materials and advanced manufacturing that mitigated shortages in test kits and personal protective equipment (PPE), creating nearly 1,000 new jobs. They used DOE’s high-performance computers and light and neutron sources to identify promising candidates for antibodies and antivirals that universities and drug companies are now evaluating. NVBL researchers also developed new diagnostic targets and sample collection approaches, and supported U.S. Food and Drug Administration (FDA), Centers for Disease Control and Prevention (CDC), and U.S. Department of Defense (DoD) efforts to establish national guidelines used in administering millions of tests. Researchers used artificial intelligence and high-performance computing to produce near-real-time data analysis to forecast disease transmission, stress on public health infrastructure, and economic impact, which supported decision-makers at the local, state, and national levels. NVBL teams also studied how to control indoor virus movement to minimize uptake and protect human health. NVBL’s accomplishments demonstrate not only the powerful resource represented by DOE’s national laboratories working together to meet national needs, but also the effectiveness of the integrated NVBL framework for rapidly responding to emergencies with research and development (R&D) solutions. As the fight against COVID continues, sustained efforts are needed to confront this pandemic as well as future threats. Examples include: 1) Establishing “supply chains on demand” to meet emergency production needs by leveraging the materials and manufacturing expertise of DOE national laboratories and developing advances in electronics, sensing, robotics, and automation capabilities; 2) Improving the speed and robustness of drug discovery by integrating experimental platforms with DOE’s computational and experimental user facilities, which provide unique resources to support the discovery of high-potential therapeutic agents; 3) Protecting public, environmental, and animal health by developing new testing protocols and instrumentation adaptable to diverse sample types (both physiological and environmental) to quickly detect a wide range of pathogens and monitor other biorisks; 4) Supporting near-real-time data needs of decision-makers at the local, regional, state, and national levels by advancing data curation, analysis, and modeling using artificial intelligence and new data science tools for managing and evaluating large diverse datasets; 5) Harnessing DOE’s expertise in environmental modeling to design rooms and air handling for offices, classrooms, restaurants, and other structures to minimize biorisk transmissions. Going forward, NVBL is poised to apply the unique capabilities and expertise of the national laboratory complex to future national and international emergencies, both natural and engineered. Through this framework, the Office of Science will continue to be an integral component of agency wide efforts to prepare for and respond to biorisks and other crises.

42 ENGINEERING↗
NASA NTRS1996

Understanding and Improving High-Performance I/O Subsystems

This research program has been conducted in the framework of the NASA Earth and Space Science (ESS) evaluations led by Dr. Thomas Sterling. In addition to the many important research findings for NASA and the prestigious publications, the program has helped orienting the doctoral research program of two students towards parallel input/output in high-performance computing. Further, the experimental results in the case of the MasPar were very useful and helpful to MasPar with which the P.I. has had many interactions with the technical management. The contributions of this program are drawn from three experimental studies conducted on different high-performance computing testbeds/platforms, and therefore presented in 3 different segments as follows: 1. Evaluating the parallel input/output subsystem of a NASA high-performance computing testbeds, namely the MasPar MP- 1 and MP-2; 2. Characterizing the physical input/output request patterns for NASA ESS applications, which used the Beowulf platform; and 3. Dynamic scheduling techniques for hiding I/O latency in parallel applications such as sparse matrix computations. This study also has been conducted on the Intel Paragon and has also provided an experimental evaluation for the Parallel File System (PFS) and parallel input/output on the Paragon. This report is organized as follows. The summary of findings discusses the results of each of the aforementioned 3 studies. Three appendices, each containing a key scholarly research paper that details the work in one of the studies are included.

El-Ghazawi, Tarek A.↗