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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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NASA NTRS1984

Applying optimization software libraries to engineering problems

Nonlinear programming, preliminary design problems, performance simulation problems trajectory optimization, flight computer optimization, and linear least squares problems are among the topics covered. The nonlinear programming applications encountered in a large aerospace company are a real challenge to those who provide mathematical software libraries and consultation services. Typical applications include preliminary design studies, data fitting and filtering, jet engine simulations, control system analysis, and trajectory optimization and optimal control. Problem sizes range from single-variable unconstrained minimization to constrained problems with highly nonlinear functions and hundreds of variables. Most of the applications can be posed as nonlinearly constrained minimization problems. Highly complex optimization problems with many variables were formulated in the early days of computing. At the time, many problems had to be reformulated or bypassed entirely, and solution methods often relied on problem-specific strategies. Problems with more than ten variables usually went unsolved.

Healy, M. J.↗

DOE OSTI2022

Code Verification and Solution Verification framework in pin-resolved neutron transport code MPACT

Program verification in scientific computing encompasses the application of formal and mathematical techniques to a scientific computing code for its credibility, accuracy, and validity. Code Verification identifies bugs and performance issues in the software development stage. Solution Verification assesses the applicability of the code and the accuracy of the solution to problems of interest. Both activities utilize application cases and quantify the error against prescribed acceptance criteria. However, simply executing more application cases does not guarantee stronger or more comprehensive credibility. Here, we establish a verification framework that involves Code Verification and Solution Verification, both of which work together such that the overarching goal of “converge to the correct answer for the intended application” can be reasonably inferred. The application of such a verification framework is demonstrated using the pin-resolved neutron transport code MPACT, where standard unit tests and regression tests are covered, and where the Method of Exact Solutions and the Method of Manufactured Solutions are successfully used. Additionally, the applicability of Method of Manufactured Solutions is extended to the OECD/NEA C5G7 benchmark problems of practical material and geometric configurations. Solution Verification activities are demonstrated on a practical hierarchy of application models of increasing complexity ranging from 2D pin cell problems to 3D assembly problems. The convergence behavior and rate of convergence with respect to each individual variable are studied and provided. This framework can be adapted broadly to other fields involving scientific computing codes.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

How to feed a spacecraft

The uplink process between ground computers and the spacecraft computer is examined. Data is uplinked to a spacecraft by a load (a sequence of preplanned commands) or by real-time commands; the differences between these two types of uplinks are discussed. The sequencing of a load involves: (1) request generation, (2) request integration, (3) reference generation, and (4) transmitting the load. The functions of each of the sequencing steps are described. The development of new sequencing methods using expert systems and AI is being studied. A symbolic processing software which has the ability to transmit data typed into a computer in English was developed. Consideration is given to the composition, capabilities of the parser, and application of the symbolic processing software to the Comet Renedezvous Asteroid Flyby spacecraft.

Mclaughlin, William↗

DOE OSTI2024

Batched Sparse Linear Algebra Phase 2 (Final Report)

The purpose of the work was to help LLNL develop a broadly applicable set of capabilities that focus on batched sparse linear functionality and its software implementation. The enablement occurred in a broader scope of the Exascale Computing Program (ECP) with an eye on the xSDK collection of applications and libraries. These served as the main dissemination targets and in the end benefitted from this project’s outcomes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Batched Sparse Linear Algebra Phase 2

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1996

Computer Architecture. (Latest Citations from the Aerospace Database)

The bibliography contains citations concerning research and development in the field of computer architecture. Design of computer systems, microcomputer components, and digital networks are among the topics discussed. Multimicroprocessor system performance, software development, and aerospace avionics applications are also included. (Contains 50-250 citations and includes a subject term index and title list.)

BIBLIOGRAPHIES↗

DOE OSTI2023

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

S4PST: Sustainability for Programming Systems and Tools: May Workshop Report

The US Department of Energy (DOE) Exascale Computing Project (ECP) has fostered and strengthened the use of modern software engineering practices for developing applications and libraries, and this effort has resulted in the coordinated and interoperable E4S1 and xSDK2 ecosystems. Although this approach is cost-effective, it relies on robust programming systems and tools (PST) as the underlying foundation for our HPC software. At present, our primary PST stack consists of traditional high-performance computing (HPC) languages, namely Fortran, C, C++, and the popular Python language for data analysis and AI workflows. These languages support various programming frameworks and run-time abstractions that enable parallelism and concurrency across multiple node architectures and thousands of nodes through a variety of interconnect systems. However, to accommodate users’ diverse needs, certain aspects of the HPC ecosystem are delegated to vendor-specific or third-party implementations that extend beyond a particular scientific domain. This broader scope results in a multitude of specifications and variations, which leads to a complex orchestration of many-ecosystems. Unfortunately, this complexity in the ecosystem imposes additional overhead costs on consumers during the latter stages of the development cycle. In addition to the software ecosystem challenge, the upcoming conclusion of the ECP by December 2023 has raised significant concerns within the HPC programming systems community, from both the economic and social perspectives. The ECP has implemented a management structure for software development and funding decisions across all ECP participants by following a conventional hierarchical and centralized approach. However, this structure has prompted certain considerations within the community, particularly in anticipation of the Software Sustainability initiative by the DOE’s Advanced Scientific Computing Research Program (ASCR). For the success of this new initiative, it is of utmost importance to secure consistent funding and foster close engagement with researchers and core developers of existing programming-system products. This collaboration is vital to maintaining the critical capabilities of the current software during the transition phase while proactively adapting to future technology and workforce trends. The community recognizes the significance of adapting to emerging trends and is aware of the inherent fragility of the HPC software ecosystem, particularly in relation to programming systems that cater to all users. The ability to adapt and evolve is essential to staying relevant and effectively addressing these technical, economic, and social challenges. The S4PST team, which represents one of the six ASCR Software Sustainability seedling projects, is dedicated to tackling these challenges through community-based approaches that go beyond the scope of the DOE. This involves collaboration between national laboratories with academia, non-DOE institutions, hardware and system vendors, and international partners. By fostering these partnerships, we aim to create a robust and sustainable HPC software ecosystem that can effectively meet the needs of the community. This new community effort, driven by the eight DOE labs, will take on the responsibility of guiding funding decisions for programming-systems development and maintenance with transparency and consistency across all decisions. Additionally, the team will offer common technical services to the programming systems community, irrespective of their funding situations, and facilitate community-wide incubation to proactively nurture the software ecosystem. By actively engaging with stakeholders and employing a collaborative approach, we can collectively shape the future of programming systems and ensure a robust and thriving HPC software landscape. On May 11–12, 2023, the S4PST team conducted its inaugural kick-off workshop at the Innovative Computing Laboratory (ICL) in the University of Tennessee, Knoxville, hosted by Hartwig Anzt. The workshop encompassed various sessions dedicated to presentations and discussions, with the aim of comprehending the team members’ perspectives on the vision of software sustainability. Additionally, the workshop aimed to identify the technical, economic, and social requirements for sustaining the programming-systems community in the field of HPC. This report provides a summary of the S4PST effort by highlighting five major thrust areas discussed during the workshop: (i) community, (ii) technical support, (iii) training and diversity, (iv) verification, validation and correctness, and (v) emerging technologies. It also encompasses an overview of the presentations and discussions held throughout the event, our views and potential synergies with other seedling efforts, along with the outcomes and key takeaways from our initial discussions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2001

High-Performance Java Codes for Computational Fluid Dynamics

The computational science community is reluctant to write large-scale computationally -intensive applications in Java due to concerns over Java's poor performance, despite the claimed software engineering advantages of its object-oriented features. Naive Java implementations of numerical algorithms can perform poorly compared to corresponding Fortran or C implementations. To achieve high performance, Java applications must be designed with good performance as a primary goal. This paper presents the object-oriented design and implementation of two real-world applications from the field of Computational Fluid Dynamics (CFD): a finite-volume fluid flow solver (LAURA, from NASA Langley Research Center), and an unstructured mesh adaptation algorithm (2D_TAG, from NASA Ames Research Center). This work builds on our previous experience with the design of high-performance numerical libraries in Java. We examine the performance of the applications using the currently available Java infrastructure and show that the Java version of the flow solver LAURA performs almost within a factor of 2 of the original procedural version. Our Java version of the mesh adaptation algorithm 2D_TAG performs within a factor of 1.5 of its original procedural version on certain platforms. Our results demonstrate that object-oriented software design principles are not necessarily inimical to high performance.

Riley, Christopher↗

NASA NTRS2014

Wind-US Results for the AIAA 2nd Propulsion Aerodynamics Workshop

This presentation contains Wind-US results presented at the 2nd Propulsion Aerodynamics Workshop. The workshop was organized by the American Institute of Aeronautics and Astronautics, Air Breathing Propulsion Systems Integration Technical Committee with the purpose of assessing the accuracy of computational fluid dynamics for air breathing propulsion applications. Attendees included representatives from government, industry, academia, and commercial software companies. Participants were encouraged to explore and discuss all aspects of the simulation process including the effects of mesh type and refinement, solver numerical schemes, and turbulence modeling. The first set of challenge cases involved computing the thrust and discharge coefficients for a 25deg conical nozzle for a range of nozzle pressure ratios between 1.4 and 7.0. Participants were also asked to simulate two cases in which the 25deg conical nozzle was bifurcated by a solid plate, resulting in vortex shedding (NPR=1.6) and shifted plume shock (NPR=4.0). A second set of nozzle cases involved computing the discharge and thrust coefficients for a convergent dual stream nozzle for a range of subsonic nozzle pressure ratios. The workshop committee also compared the plume mixing of these cases across various codes and models. The final test case was a serpentine inlet diffuser with an outlet to inlet area ratio of 1.52 and an offset of 1.34 times the inlet diameter. Boundary layer profiles, wall static pressure, and total pressure at downstream rake locations were examined.

Wind-US↗

DOE OSTI2020

SAS PDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

SASPDF, a method for characterizing the structure of nanoparticle assemblies (NPAs), is presented. The method is an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime. The PDFgetS3 software package for computing the PDF from SAS data is also presented. An application of the SASPDF method to characterize structures of representative NPA samples with different levels of structural order is then demonstrated. The SASPDF method quantitatively yields information such as structure, disorder and crystallite sizes of ordered NPA samples. The method was also used to successfully model the data from a disordered NPA sample. The SASPDF method offers the possibility of more quantitative characterizations of NPA structures for a wide class of samples.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1977

Code-usage analysis system

Set of computer programs helps in interpretation of execution characteristics of application programs and applies software technology to questions concerning software performance and quality.

Goodwin, M. A.↗

NASA NTRS1978

Payload operations control center network (POCCNET) systems definition phase study report

The results of the studies performed during the systems definition phase of POCCNET are presented. The concept of POCCNET as a system of standard POCCs is described and an analysis of system requirements is also included. Alternative systems concepts were evaluated as well as various methods for development of reliable reusable software. A number of POCC application areas, such as command management, on board computer support, and simulation were also studied. Other areas of investigation included the operation of POCCNET systems, the facility requirements and usage.

Desjardins, R.↗

NASA NTRS1983

Computer Software Management and Information Center

Computer programs for passive anti-roll tank, earth resources laboratory applications, the NIMBUS-7 coastal zone color scanner derived products, transportable applications executive, plastic and failure analysis of composites, velocity gradient method for calculating velocities in an axisymmetric annular duct, an integrated procurement management system, data I/O PRON for the Motorola exorcisor, aerodynamic shock-layer shape, kinematic modeling, hardware library for a graphics computer, and a file archival system are documented.

Source record↗

NASA NTRS1988

An integrated and modular digital modeling approach for the space station electrical power system development

An electrical power system for the Space Station was designed, developed and built. This system provides for electrical power generation, conditioning, storage, and distribution. The initial configuration uses photovoltaic power generation. The power system control is based on a hierarchical architecture to support the requirements of automation. In the preliminary design and technology development phase of the program, various modeling techniques and software tools were evaluated for the purpose of meeting the Space Station power system modeling requirements. Rocketdyne and LeRC jointly selected the EASY5 simulation software, developed by Boeing Computer Services, as a system level modeling tool. The application of the selected analytical modeling approach to represent the entire power system is described. Typical results of model predictions are also summarized. The equipment modeled includes solar arrays, dc to ac converters, resonant inverters, battery storage system, alternator, transmission line, switch gear, and system level microprocessor controls. During the advanced development phase of this program, several models were developed using this approach.

Gombos, Frank J.↗

NASA NTRS1988

An integrated and modular digital modeling approach for the Space Station electrical power system development

Gombos, Frank J.↗

NASA NTRS1990

Universal Lambert and Kepler algorithms for autonomous rendezvous

This paper describes Lambert and Kepler algorithms designed to be the core of an autonomous rendezvous guidance system for an onboard computer. Applications include robotic and piloted missions to the moon and planets. Flight software must be compact, fast, and totally reliable. Although high accuracy is not essential for flight, in double precision these algorithms are accurate to at least 14 places almost everywhere. Both are universal; they apply to elliptic, parabolic, hyperbolic, and even rectilinear trajectories. The algorithms are improvements to those published by Battin (1987).

Klumpp, Allan R.↗

NASA NTRS1990

Hypermedia = hypercommunication

New hardware and software technology gave application designers the freedom to use new realism in human computer interaction. High-quality images, motion video, stereo sound and music, speech, touch, gesture provide richer data channels between the person and the machine. Ultimately, this will lead to richer communication between people with the computer as an intermediary. The whole point of hyper-books, hyper-newspapers, virtual worlds, is to transfer the concept and relationships, the 'data structure', from the mind of creator to that of user. Some of the characteristics of this rich information channel are discussed, and some examples are presented.

Laff, Mark R.↗