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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 sources NASA NTRS DOE OSTI

DOE OSTI2022

NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20

The C++ Standard Library is a valuable collection of generic algorithms and data structures that improves the usability and reliability of C++ software. Graph algorithms and data structures are notably absent from the standard library, and previous attempts to fill this gap have not gained widespread adoption. In this paper we show that the richness of graph algorithms and data structures can in fact be captured by straightforward composition of existing C++ mechanisms. Generic programming is algorithm-oriented. Accordingly, we apply a systematic approach to analyzing a broad set of graph algorithms, “lift” unnecessary constraints from them, and organize the resulting set of minimal common type requirements, i.e., concepts, for defining their interfaces. By using the newly available ranges and concepts in C++20, the type requirements for generic graph algorithms can be succinctly expressed. The generic algorithms and data structures resulting from our analysis are realized in NWGraph, in a modern, composable, and extensible C++ library.

graphs and networks, programming language, C++20↗

DOE OSTI2021

NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Enriched immersed finite element and isogeometric analysis: algorithms and data structures

Immersed finite element methods provide a convenient analysis framework for problems involving geometrically complex domains, such as those found in topology optimization and microstructures for engineered materials. However, their implementation remains a major challenge due to, among other things, the need to apply nontrivial stabilization schemes and generate custom quadrature rules. This article introduces the robust and computationally efficient algorithms and data structures comprising an immersed finite element preprocessing framework. The input to the preprocessor consists of a background mesh and one or more geometries defined on its domain. The output is structured into groups of elements with custom quadrature rules formatted such that common finite element assembly routines may be used without or with only minimal modifications. The key to the preprocessing framework is the construction of material topology information, concurrently with the generation of a quadrature rule, which is then used to perform enrichment and generate stabilization rules. While the algorithmic framework applies to a wide range of immersed finite element methods using different types of meshes, integration, and stabilization schemes, the preprocessor is presented within the context of the extended isogeometric analysis. This method utilizes a structured B-spline mesh, a generalized Heaviside enrichment strategy considering the material layout within individual basis functions’ supports, and face-oriented ghost stabilization. Using a set of examples, the effectiveness of the enrichment and stabilization strategies is demonstrated alongside the preprocessor’s robustness in geometric edge cases. Additionally, the performance and parallel scalability of the implementation are evaluated.

Computer implementation↗

DOE OSTI2018

Algorithms and data structures to accelerate network analysis

As the sheer amount of computer generated data continues to grow exponentially, new bottlenecks are unveiled that require rethinking our traditional software and hardware architectures. Here in this paper we present five algorithms and data structures (long queue emulation, lockless bimodal queues, tail early dropping, LFN tables, and multiresolution priority queues) designed to optimize the process of analyzing network traffic. We integrated these optimizations on R-Scope, a high performance network appliance that runs the Bro network analyzer, and present benchmarks showcasing performance speed ups of 5X at traffic rates of 10 Gbps.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

A data structure and algorithm for fault diagnosis

Results of preliminary research on the design of a knowledge based fault diagnosis system for use with on-orbit spacecraft such as the Hubble Space Telescope are presented. A candidate data structure and associated search algorithm from which the knowledge based system can evolve is discussed. This algorithmic approach will then be examined in view of its inability to diagnose certain common faults. From that critique, a design for the corresponding knowledge based system will be given.

Bosworth, Edward L., Jr.↗

DOE OSTI2013

Hierarchical Petascale Simulation Framework For Stress Corrosion Cracking

A number of major accomplishments resulted from the project. These include: • Data Structures, Algorithms, and Numerical Methods for Reactive Molecular Dynamics. We have developed a range of novel data structures, algorithms, and solvers (amortized ILU, Spike) for use with ReaxFF and charge equilibration. • Parallel Formulations of ReactiveMD (Purdue ReactiveMolecular Dynamics Package, PuReMD, PuReMD-GPU, and PG-PuReMD) for Messaging, GPU, and GPU Cluster Platforms. We have developed efficient serial, parallel (MPI), GPU (Cuda), and GPU Cluster (MPI/Cuda) implementations. Our implementations have been demonstrated to be significantly better than the state of the art, both in terms of performance and scalability. • Comprehensive Validation in the Context of Diverse Applications. We have demonstrated the use of our software in diverse systems, including silica-water, silicon-germanium nanorods, and as part of other projects, extended it to applications ranging from explosives (RDX) to lipid bilayers (biomembranes under oxidative stress). • Open Source Software Packages for Reactive Molecular Dynamics. All versions of our soft- ware have been released over the public domain. There are over 100 major research groups worldwide using our software. • Implementation into the Department of Energy LAMMPS Software Package. We have also integrated our software into the Department of Energy LAMMPS software package.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Display of scientific data structures for algorithm visualization

We present a technique for defining graphical depictions for all the data types defined in an algorithm. The ability to display arbitrary combinations of an algorithm's data objects in a common frame of reference, coupled with interactive control of algorithm execution, provides a powerful way to understand algorithm behavior. Type definitions are constrained so that all primitive values occurring in data objects are assigned scalar types. A graphical display, including user interaction with the display, is modeled by a special data type. Mappings from the scalar types into the display model type provide a simple user interface for controlling how all data types are depicted, without the need for type-specific graphics logic.

Hibbard, William↗

NASA NTRS1983

Algorithms and data structures for adaptive multigrid elliptic solvers

Adaptive refinement and the complicated data structures required to support it are discussed. These data structures must be carefully tuned, especially in three dimensions where the time and storage requirements of algorithms are crucial. Another major issue is grid generation. The options available seem to be curvilinear fitted grids, constructed on iterative graphics systems, and unfitted Cartesian grids, which can be constructed automatically. On several grounds, including storage requirements, the second option seems preferrable for the well behaved scalar elliptic problems considered here. A variety of techniques for treatment of boundary conditions on such grids are reviewed. A new approach, which may overcome some of the difficulties encountered with previous approaches, is also presented.

Vanrosendale, J.↗

NASA NTRS1987

Investigation of candidate data structures and search algorithms to support a knowledge based fault diagnosis system

The focus of this research is the investigation of data structures and associated search algorithms for automated fault diagnosis of complex systems such as the Hubble Space Telescope. Such data structures and algorithms will form the basis of a more sophisticated Knowledge Based Fault Diagnosis System. As a part of the research, several prototypes were written in VAXLISP and implemented on one of the VAX-11/780's at the Marshall Space Flight Center. This report describes and gives the rationale for both the data structures and algorithms selected. A brief discussion of a user interface is also included.

Bosworth, Edward L., Jr.↗

DOE OSTI2021

Enabling particle applications for exascale computing platforms

The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applications across four “sub-motifs”: short-range particle–particle interactions (e.g., those which often dominate molecular dynamics (MD) and smoothed particle hydrodynamics (SPH) methods), long-range particle–particle interactions (e.g., electrostatic MD and gravitational N-body), particle-in-cell (PIC) methods, and linear-scaling electronic structure and quantum molecular dynamics (QMD) algorithms. Our crosscutting co-designed technologies fall into two categories: proxy applications (or “apps”) and libraries. Proxy apps are vehicles used to evaluate the viability of incorporating various types of algorithms, data structures, and architecture-specific optimizations and the associated trade-offs; examples include ExaMiniMD, CabanaMD, CabanaPIC, and ExaSP2. Libraries are modular instantiations that multiple applications can utilize or be built upon; CoPA has developed the Cabana particle library, PROGRESS/BML libraries for QMD, and the SWFFT and fftMPI parallel FFT libraries. Success is measured by identifiable “lessons learned” that are translated either directly into parent production application codes or into libraries, with demonstrated performance and/or productivity improvement. The libraries and their use in CoPA’s ECP application partner codes are also addressed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Pele: An Exascale-Ready Suite of Combustion Codes

High fidelity simulations of realistic combustion devices are extremely demanding computationally because of the requirements to capture complex fuel chemical decomposition, its intricate interactions with turbulent, often multiphase, flows, and the wide separation of space and time scales between the thin flame and the device boundaries. Software required to carry out such computations tends to be extremely complex, particularly when designed to exploit hardware accelerators, and can be difficult to port and maintain. We present Pele, a performance portable suite of tools for the simulation of combustion systems, including codes to evolve reactive multiphase configurations in the low Mach number and compressible flow regimes, along with a set of inter-compatible post processing and in situ analysis tools. The Pele suite of tools is built on top of the AMReX framework for block-structured adaptive mesh refinement, which provides efficient data structures and algorithms that enable the development of a wide variety of efficient mesh and particle based PDE integration schemes. A hierarchical MPI+X parallelism scheme supports CPU-only and accelerated architectures, where X can be OpenMP, CUDA, and HIP based approaches for intra-node computational work distribution. The algorithms and data structures underlying the Pele simulation and analysis tools are highly scalable and performant across a wide variety of high-performance computing platforms, including DOEs newest exascale-class machines, Frontier and Aurora. The simulation and analysis tools are fully documented and freely distributed as open source via GitHub. We present key algorithmic and software challenges, solution strategies, performance and resulting set of capabilities.

AMReX↗

DOE OSTI2012

Highly Asynchronous VisitOr Queue Graph Toolkit

HAVOQGT is a C++ framework that can be used to create highly parallel graph traversal algorithms. The framework stores the graph and algorithmic data structures on external memory that is typically mapped to high performance locally attached NAND FLASH arrays. The framework supports a vertex-centered visitor programming model. The frameworkd has been used to implement breadth first search, connected components, and single source shortest path.

Pearce, R.↗

DOE OSTI2022

Kokkos v.4.0

SAND2023-07883O Kokkos software implements C++ performance portability programming models, tools and math libraries, which enables science and engineering software developers to use single-source codes for a wide range of computer architectures. Kokkos also provides implementations of existing and proposed C++ standard features that support programming model and math libraries that are used for implementing performance-portable scientific and engineering applications. The Kokkos libraries provide algorithms, data structures, and tools to enable high-performance computing developers to write performance-portable code. Capabilities fall into three broad categories: Kokkos Core, Kokkos Kernels, and Kokkos Tools. 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.

SciDAC↗

DOE OSTI2015

Whisper Source Code Inspection Report

This report documents an inspection of the Whisper Fortran source code. As a result of this inspection, this report explains how (and confirms) the methodology was implemented in the source code. The following sections document the algorithms, data structures, and program structure in Whisper. When Whisper implements a specific equation in LA-UR-14-26558, a cross reference to the equation is made. Also, Appendix A provides a cross reference from the equations in LA-UR-14-26558 to the implementing subroutine or function.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2012

Highly Asynchronous VisitOr Queue Graph Toolkit

Pearce, R.↗

DOE OSTI2018

SHAD: the Scalable High-performance Algorithms and Data-structures Library

The unprecedented amount of data that needs to be processed in emerging data analytics applications poses novel challenges to industry and academia. Scalability and high performance become more than a desirable feature because, due to the scale and the nature of the problems, they draw the line between what is achievable and what is unfeasible. In this paper, we propose SHAD, the Scalable High-performance Algorithms and Data-structures library. SHAD adopts a modular design that confines low level details and promotes reuse. SHAD's core is built on an Abstract Runtime Interface which enhances portability and identifies the minimal set of features of the underlying system required by the framework. The core library includes common data-structures such as: Array, Vector, Map and Set. These are designed to accommodate significant amount of data which can be accessed in massively parallel environments, and used as building blocks for SHAD extensions, i.e. higher level software libraries. We have validated and evaluated our design with a performance and scalability study of the core components of the library. We have validated the design flexibility by proposing a Graph Library as an example of SHAD extension, which implements two different graph data-structures; we evaluate their performance with a set of graph applications. Experimental results show that the approach is promising in terms of both performance and scalability. On a distributed system with 320 cores, SHAD Arrays are able to sustain a throughput of 65 billion operations per second, while SHAD Maps sustain 1 billion of operations per second. Algorithms implemented using the Graph Library exhibit performance and scalability comparable to a custom solution, but with smaller development effort.

Castellana, Vito G.↗

NASA NTRS1992

New multirate sampled-data control law structure and synthesis algorithm

A new multirate sampled-data control law structure is defined and a new parameter-optimization-based synthesis algorithm for that structure is introduced. The synthesis algorithm can be applied to multirate, multiple-input/multiple-output, sampled-data control laws having a prescribed dynamic order and structure, and a priori specified sampling/update rates for all sensors, processor states, and control inputs. The synthesis algorithm is applied to design two-input, two-output tip position controllers of various dynamic orders for a sixth-order, two-link robot arm model.

Berg, Martin C.↗

NASA NTRS1991

A new multirate sampled-data control law structure and synthesis algorithm

A new multirate sampled-data control law structure is defined and a new parameter-optimization-based synthesis algorithm for that structure is introduced. The synthesis algorithm can be applied to multirate, multiple-input multiple-output, sampled-data control laws having a prescribed dynamic order and structure, and a priori specified sampling/update rates for all sensors, processor states, and control inputs. The synthesis algorithm is applied to design two-input, two-output tip position controllers of various dynamic orders for a sixth-order, two-link robot arm model.

Berg, Martin C.↗