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Educational NASA Computational and Scientific Studies (enCOMPASS)

Educational NASA Computational and Scientific Studies (enCOMPASS) is an educational project of NASA Goddard Space Flight Center aimed at bridging the gap between computational objectives and needs of NASA's scientific research, missions, and projects, and academia's latest advances in applied mathematics and computer science. enCOMPASS achieves this goal via bidirectional collaboration and communication between NASA and academia. Using developed NASA Computational Case Studies in university computer science/engineering and applied mathematics classes is a way of addressing NASA's goals of contributing to the Science, Technology, Education, and Math (STEM) National Objective. The enCOMPASS Web site at http://encompass.gsfc.nasa.gov provides additional information. There are currently nine enCOMPASS case studies developed in areas of earth sciences, planetary sciences, and astrophysics. Some of these case studies have been published in AIP and IEEE's Computing in Science and Engineering magazines. A few university professors have used enCOMPASS case studies in their computational classes and contributed their findings to NASA scientists. In these case studies, after introducing the science area, the specific problem, and related NASA missions, students are first asked to solve a known problem using NASA data and past approaches used and often published in a scientific/research paper. Then, after learning about the NASA application and related computational tools and approaches for solving the proposed problem, students are given a harder problem as a challenge for them to research and develop solutions for. This project provides a model for NASA scientists and engineers on one side, and university students, faculty, and researchers in computer science and applied mathematics on the other side, to learn from each other's areas of work, computational needs and solutions, and the latest advances in research and development. This innovation takes NASA science and engineering applications to computer science and applied mathematics university classes, and makes NASA objectives part of the university curricula. There is great potential for growth and return on investment of this program to the point where every major university in the U.S. would use at least one of these case studies in one of their computational courses, and where every NASA scientist and engineer facing a computational challenge (without having resources or expertise to solve it) would use enCOMPASS to formulate the problem as a case study, provide it to a university, and get back their solutions and ideas.

Memarsadeghi, Nargess↗

1999 NCCS Highlights

The NASA Center for Computational Sciences (NCCS) is a high-performance scientific computing facility operated, maintained and managed by the Earth and Space Data Computing Division (ESDCD) of NASA Goddard Space Flight Center's (GSFC) Earth Sciences Directorate. The mission of the NCCS is to advance leading-edge science by providing the best people, computers, and data storage systems to NASA's Earth and space sciences programs and those of other U.S. Government agencies, universities, and private institutions. Among the many computationally demanding Earth science research efforts supported by the NCCS in Fiscal Year 1999 (FY99) are the NASA Seasonal-to-Interannual Prediction Project, the NASA Search and Rescue Mission, Earth gravitational model development efforts, the National Weather Service's North American Observing System program, Data Assimilation Office studies, a NASA-sponsored project at the Center for Ocean-Land-Atmosphere Studies, a NASA-sponsored microgravity project conducted by researchers at the City University of New York and the University of Pennsylvania, the completion of a satellite-derived global climate data set, simulations of a new geodynamo model, and studies of Earth's torque. This document presents highlights of these research efforts and an overview of the NCCS, its facilities, and its people.

Bennett, Jerome↗

Machine Learning for NASA Advanced Information Systems

NASA's Advanced Information Systems Technology (AIST) Program is one of several Technology programs managed by the Earth Science Technology Office (ESTO) in the Earth Science Division (ESD). The AIST Program focuses on advanced information systems and novel computer science technologies that will be needed by NASA Earth Science in the next 5 to 10 years. The three main thrusts of the AIST Program deal with Novel Observing Strategies (NOS), Analytic Collaborative Frameworks (ACF) and Earth System Digital Twins (ESDT). For all these thrusts, Machine Learning (ML) is increasingly being used in multiple aspects of Earth science systems, e.g., for onboard autonomy and decision making, for the analysis of massive and diverse datasets as well as more recently for developing surrogate models that will represent one of the main components of future Digital Twins of the Earth. Particularly, ESDT technologies developed by the AIST Program will allow to develop integrated Earth Science frameworks that will mirror the Earth with state-of-the-art models (Earth system models and others), timely and relevant observations, and analytic tools. These information systems will be used for supporting near- and long-term science and policy decisions. ESDT frameworks will build on previously developed AIST capabilities and technologies to integrate interconnected models with continuous streams of observations, data analytics, data assimilation, simulations, advanced visualizations and the ability to conduct "what-if" scenarios. This talk will describe the three thrusts of the AIST Program with a special focus on Machine Learning and how it is being used at all steps of the Earth Science data lifecycle.

Mathematical and Computer Sciences (General)↗

Learning a general model of single phase flow in complex 3D porous media

Modeling effective transport properties of 3D porous media, such as permeability, at multiple scales is challenging as a result of the combined complexity of the pore structures and fluid physics—in particular, confinement effects which vary across the nanoscale to the microscale. While numerical simulation is possible, the computational cost is prohibitive for realistic domains, which are large and complex. Although machine learning (ML) models have been proposed to circumvent simulation, none so far has simultaneously accounted for heterogeneous 3D structures, fluid confinement effects, and multiple simulation resolutions. By utilizing numerous computer science techniques to improve the scalability of training, we have for the first time developed a general flow model that accounts for the pore-structure and corresponding physical phenomena at scales from Angstrom to the micrometer. Using synthetic computational domains for training, our ML model exhibits strong performance (R 2 = 0.9) when tested on extremely diverse real domains at multiple scales.

36 MATERIALS SCIENCE↗

Building a Diverse and Inclusive HPC Community for Mission-Driven Team Science

The U.S. Department of Energy (DOE) has been a long-standing leader in driving advances in science and technology through advanced computing. However, DOE laboratories are currently facing urgent workforce challenges, particularly in terms of underrepresentation from key communities, including people of color, women, persons with disabilities, and first-generation scholars. This paper introduces the work carried out as part of the Exascale Computing Project (ECP) Broadening Participation Initiative, which aims to address workforce challenges through a lens that considers the distinct needs and culture of high-performance computing (HPC). The work focuses on three main efforts: hosting Intro to HPC Bootcamps, expanding the Sustainable Research Pathways (SRP) internship and workforce development program, and establishing an HPC Workforce Development and Retention Action Group. Finally, the paper also highlights various workforce efforts throughout the computational science community and explores opportunities for future work aimed at broadening participation in HPC.

97 MATHEMATICS AND COMPUTING↗

Predictive scale-bridging simulations through active learning

Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elements. For instance, quantitative predictions of transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, are impossible without accounting for molecular-level interactions. Similarly, inertial confinement fusion simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions. With these two disparate applications in mind, we develop a novel capability which uses an active learning approach to optimize the use of local fine-scale simulations for informing coarse-scale hydrodynamics. Our approach addresses three challenges: forecasting continuum coarse-scale trajectory to speculatively execute new fine-scale molecular dynamics calculations, dynamically updating coarse-scale from fine-scale calculations, and quantifying uncertainty in neural network models.

97 MATHEMATICS AND COMPUTING↗

Maximum Kolmogorov-Sinai Entropy Versus Minimum Mixing Time in Markov Chains

We establish a link between the maximization of Kolmogorov Sinai entropy (KSE) and the minimization of the mixing time for general Markov chains. Since the maximisation of KSE is analytical and easier to compute in general than mixing time, this link provides a new faster method to approximate the minimum mixing time dynamics. It could be interesting in computer sciences and statistical physics, for computations that use random walks on graphs that can be represented as Markov chains.

97 MATHEMATICS AND COMPUTING↗

Multiphysics coupling in the Exascale computing project

Multiphysics coupling presents a significant challenge in terms of both computational accuracy and performance. Achieving high performance on coupled simulations can be particularly challenging in a high-performance computing context. The US Department of Energy Exascale Computing Project has the mission to prepare mission-relevant applications for the delivery of the exascale computers starting in 2023. Many of these applications require multiphysics coupling, and the implementations must be performant on exascale hardware. In this special issue we feature six articles performing advanced multiphysics coupling that span the computational science domains in the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗

Laboratory Directed Research and Development Program (FY 2019 Annual Summary of Completed Projects)

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory with distinctive capabilities in neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission to “ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) program. Information about the laboratory and its programs is available at the ORNL website. The Laboratory Directed Research and Development (LDRD) program at ORNL operates under the authority of the DOE Order 413.2C, “Laboratory Directed Research and Development,” which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD program funds are obtained through a charge to all laboratory programs. ORNL reports on the program status to DOE each year.

99 GENERAL AND MISCELLANEOUS↗

Laboratory Directed Research and Development Program: FY 2023 Completed Projects Report

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website. The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of the DOE Order 413.2C, Laboratory Directed Research and Development, which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and to enhance its ability to conduct cutting-edge R&D. This report provides an overview of the LDRD Program at ORNL in FY 2023 and contains summaries of all the LDRD research projects that concluded between October 1, 2022, and September 30, 2023.

99 GENERAL AND MISCELLANEOUS↗

Laboratory Directed Research and Development Program: FY 2024 Completed Projects Report

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website. The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of DOE Order 413.2C, Laboratory Directed Research and Development,3 which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and to enhance its ability to conduct cutting-edge R&D. In accordance with the DOE order, R&D projects funded through the LDRD Program at ORNL support the goals of • maintaining the scientific and technical vitality of the laboratory; • enhancing the laboratory’s ability to address future DOE missions; • fostering creativity and stimulating exploration of forefront areas of science and technology; • serving as a proving ground for new concepts in R&D; and • supporting high-risk, potentially high-value R&D. This report provides an overview of the LDRD Program at ORNL in FY 2024 and contains summaries of all the LDRD research projects that concluded between October 1, 2023, and September 30, 2024.

99 GENERAL AND MISCELLANEOUS↗

Laboratory Directed Research and Development Program: FY 2025 Completed Projects

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website. The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of DOE Order 413.2C, Laboratory Directed Research and Development, which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and enhance its ability to conduct cutting-edge R&D. In accordance with the DOE order, R&D projects funded through the LDRD Program at ORNL support the goals of • maintaining the scientific and technical vitality of the laboratory, • enhancing the laboratory’s ability to address future DOE missions, • fostering creativity and stimulating exploration of forefront areas of science and technology, • serving as a proving ground for new concepts in R&D, and • supporting high-risk, potentially high-value R&D. This report provides an overview of the LDRD Program at ORNL in FY 2025 and contains summaries of all the LDRD research projects that concluded between October 1, 2024, and September 30, 2025.

99 GENERAL AND MISCELLANEOUS↗

Laboratory Directed Research and Development Program: FY 2025 Completed Projects

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website.

99 GENERAL AND MISCELLANEOUS↗

Mother, Earth, Father Sky Symposium

A conference was held in which minority aerospace scientists and engineers interacted with the minority community, particularly at the junior high, high school, and college levels. There were two presentations in the biological sciences, two in the physical and environmental sciences, seven in engineering and computer sciences, and nine in aerospace science and engineering. Aerospace technology careers and aerospace activities were discussed as to how they are relevant to minorities and women.

Bowman, B.↗