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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 NTRS1997

Characterizing and Modeling the Cost of Rework in a Library of Reusable Software Components

In this paper we characterize and model the cost of rework in a Component Factory (CF) organization. A CF is responsible for developing and packaging reusable software components. Data was collected on corrective maintenance activities for the Generalized Support Software reuse asset library located at the Flight Dynamics Division of NASA's GSFC. We then constructed a predictive model of the cost of rework using the C4.5 system for generating a logical classification model. The predictor variables for the model are measures of internal software product attributes. The model demonstrates good prediction accuracy, and can be used by managers to allocate resources for corrective maintenance activities. Furthermore, we used the model to generate proscriptive coding guidelines to improve programming, practices so that the cost of rework can be reduced in the future. The general approach we have used is applicable to other environments.

Basili, Victor R.↗

DOE OSTI2018

A non-intrusive parallel-in-time approach for simultaneous optimization with unsteady PDEs

This paper presents a non-intrusive framework for integrating existing unsteady partial differential equation (PDE) solvers into a parallel-in-time simultaneous optimization algorithm. The time-parallelization is provided by the non-intrusive software library XBraid [Parallel multigrid in time, software available at http://llnl.gov/casc/xbraid], which applies an iterative multigrid reduction technique to the time domain of existing time-marching schemes for solving unsteady PDEs. Its general user-interface has been extended in [S. Günther, N.R. Gauger, and J.B. Schroder, A non-intrusive parallel-in-time adjoint solver with the XBraid library, Comput. Vis. Sci. 19 (2018), pp. 85–95. Available at arXiv, math.OC/1705.00663] for computing adjoint sensitivities such that gradients of output quantities with respect to design changes can be computed parallel-in-time alongside with the primal PDE solution. In this paper, the primal and adjoint XBraid iterations are embedded into a simultaneous optimization framework, namely the One-shot method. In this method, design updates towards optimality are employed after each state and adjoint update such that optimality and feasibility of the design and the PDE solution are reached simultaneously. Finally, the time-parallel optimization method is validated on an advection-dominated flow control problem which shows significant speedup over a classical time-serial optimization algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Summarizing the interoperabilities between xSDK members

Rapid, efficient production of high-quality, sustainable extreme-scale scientific applications is best accomplished using a rich ecosystem of state-of-the art reusable libraries, tools, lightweight frameworks, and defined software methodologies, developed by a community of scientists who are striving to identify, adapt, and adopt best practices in software engineering. The vision of the xSDK is to provide infrastructure for and interoperability of a collection of related and complementary software elements — developed by diverse, independent teams throughout the high-performance computing (HPC) community — that provide the building blocks, tools, models, processes, and related artifacts for rapid and efficient development of high-quality applications. A primary component, and challenge, of the xSDK is to improve interoperability among software libraries and domain components. This document summarizes the current and planned interoperabilities of the twenty-three xSDK member packages as of March 2021. Additionally, the status of the xSDK example codes that demonstrate and test the interoperabilities within the xSDK is provided.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

SU-E-J-266: A Pitfall of a Deformable Image Registration in Lung Cancer

Purpose: For four-dimensional (4D) planning and adaptive radiotherapy, deformable image registration (DIR) is needed and the accuracy is essential. We evaluated the accuracy of one free-downloadable DIR software library package (NiftyReg) and one commercial DIR software (MIM) in lung SBRT cancer patients. Methods: A rigid and non-rigid registrations were implemented to our in-house software. The non-rigid registration algorithm of the NiftyReg and MIM was based on the free-form deformation. The accuracy of the two software was evaluated when contoured structures to peak-inhale and peak-exhale 4DCT image data sets were measured using the dice similarity coefficient (DSC). The evaluation was performed in 20 lung SBRT patients. Results: In our visual evaluation, the eighteen cases show good agreement between the deformed structures for the peak-inhale phase and the peak-exhale phase structures (more than 0.8 DSC value). In the evaluation of the DSC in-house software, averaged DSC values of GTV and lung, heart, spinal cord, stomach and body were 0.862 and 0.979, 0.932, 0.974, 0.860, 0.998, respectively. As the Resultof the registration using the MIM program in the two cases which had less than 0.7 DSC value when analyzed using the in-house software, the DSC value were improved to 0.8. The CT images in a case with low DSC value shows the tumor was surrounded by the structure with the similar CT values, which were the chest wall or the diaphragm. Conclusion: Not only a free-downloadable DIR software but also a commercial software may provide unexpected results and there is a possibility that the results would make us misjudge the treatment planning. Therefore, we recommend that a commissioning test of any DIR software should be performed before clinical use and we should understand the characteristics of the software.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Specification of Fenix MPI Fault Tolerance library version 1.0.1

This document provides a specification of Fenix, a software library compatible with the Message Passing Interface (MPI) to support fault recovery without application shutdown. The library consists of two modules. The first, termed process recovery , restores an application to a consistent state after it has suffered a loss of one or more MPI processes (ranks). The second specifies functions the user can invoke to store application data in Fenix managed redundant storage, and to retrieve it from that storage after process recovery.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2016

Specification of Fenix MPI Fault Tolerance library (V. 1.0)

This document provides a specification of Fenix, a software library compatible with the Message Passing Interface (MPI) to support fault recovery without application shutdown. The library consists of two modules. The first, termed process recovery, restores an application to a consistent state after it has suffered a loss of one or more MPI processes (ranks). The second specifies functions the user can invoke to store application data in Fenix managed redundant storage, and to retrieve it from that storage after process recovery.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

SU-E-J-107: The Impact of the Tumor Location to Deformable Image Registration

Purpose: For four-dimensional planning and adaptive radiotherapy, the accuracy of deformable image registration (DIR) is essential. We evaluated the accuracy of an in-house program with the free-downloadable DIR software library package (NiftyReg) and two commercially available DIR software programs (MIM Maestro and Velocity AI) in lung SBRT cancer patients. In addition to it, the relationship between the tumor location and the accuracy of the DIRs was investigated. Methods: The free-form deformation was implemented in the in-house program and the MIM. The Velocity was based on the B-spline algorithm. The accuracy of the three programs was evaluated in comparison for the structures on 4DCT image datasets between at the peak-inhale and at the peak-exhale. The dice similarity coefficient (DSC) and normalized DSC (NDSC) were measured for the gross tumor volumes from 19 lung SBRT patients. Results: The DSC measurement showed the median values of the DSC were 0.885, 0.872 and 0.798 for the In-house program, the MIM and the Velocity, respectively. The Velocity showed significant difference compared to the others. The median NDSC values were 1.027, 1.005 and 0.946 for the In-house, the MIM and the Velocity, respectively. This indicated that the spatial overlap agreement between the reference and the deformed structure for the in-house and MIM was comparable with the accuracy within 1mm uncertainty. There was larger discrepancy within 1–2mm uncertainty for the Velocity. The In-house and the MIM showed the higher NDSC values than the median values when the GTV was not attached to the chest wall and diaphragm(p < 0.05). However, there is no relationship between the accuracy and the tumor location in the Velocity. Conclusion: The difference of the DIR program would affect different accuracy and the accuracy may be reduced when the tumor is located or attached to chest wall or diaphragm.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Python wrapper library and analysis functions for Geotab Altitude API [SWR-24-77]

This software library serves as a Python wrapper for Geotab's Altitude API. It streamlines querying of the API, converts loosely structured API outputs into a standardized tabular data format, and enables analysis of the resulting data tables. It also includes example notebooks showing how to use the library.

Bruchon, Matthew↗

DOE OSTI2018

A non-intrusive parallel-in-time adjoint solver with the XBraid library

In this paper, an adjoint solver for the multigrid-in-time software library XBraid is presented. XBraid provides a non-intrusive approach for simulating unsteady dynamics on multiple processors while parallelizing not only in space but also in the time domain (XBraid: Parallel multigrid in time, http://llnl.gov/casc/xbraid). It applies an iterative multigrid reduction in time algorithm to existing spatially parallel classical time propagators and computes the unsteady solution parallel in time. Techniques from Automatic Differentiation are used to develop a consistent discrete adjoint solver which provides sensitivity information of output quantities with respect to design parameter changes. The adjoint code runs backwards through the primal XBraid actions and accumulates gradient information parallel in time. It is highly non-intrusive as existing adjoint time propagators can easily be integrated through the adjoint interface. The adjoint code is validated on advection-dominated flow with periodic upstream boundary condition. We report it provides similar strong scaling results as the primal XBraid solver and offers great potential for speeding up the overall computational costs for sensitivity analysis using multiple processors.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1986

A design for a reusable Ada library

A goal of the Ada language standardization effort is to promote reuse of software, implying the existence of substantial software libraries and the storage/retrieval mechanisms to support them. A searching/cataloging mechanism is proposed that permits full or partial distribution of the database, adapts to a variety of searching mechanisms, permits a changine taxonomy with minimal disruption, and minimizes the requirement of specialized cataloger/indexer skills. The important observation is that key words serve not only as indexing mechanism, but also as an identification mechanism, especially via concatenation and as support for a searching mechanism. By deliberately separating these multiple uses, the modifiability and ease of growth that current libraries require, is achieved.

Litke, John D.↗

DOE OSTI2020

A space-time parallel algorithm with adaptive mesh refinement for computational fluid dynamics

This work describes a space-time parallel algorithm with space-time adaptive mesh refinement (AMR). AMR with subcycling is added to multigrid reduction-in-time (MGRIT) in order to provide solution efficient adaptive grids with a reduction in work performed on coarser grids. This algorithm is achieved by integrating two software libraries: XBraid (Parallel time integration with multigrid. https://computation.llnl.gov/projects/parallel-timeintegration-multigrid) and Chombo (Chombo software package for AMR applications—design document, 2014). The former is a parallel time integration library using multigrid and the latter is a massively parallel structured AMR library. Employing this adaptive space-time parallel algorithm is Chord (Comput Fluids 123:202–217, 2015), a computational fluid dynamics (CFD) application code for solving compressible fluid dynamics problems. For the same solution accuracy, speedups are demonstrated from the use of space-time parallelization over the time-sequential integration on Couette flow and Stokes’ second problem. On a transient Couette flow case, at least a 1.5× speedup is achieved, and with a time periodic problem, a speedup of up to 13.7× over the time-sequential case is obtained. In both cases, the speedup is achieved by adding processors and exploring additional parallelization in time. The numerical experiments show the algorithm is promising for CFD applications that can take advantage of the time parallelism. Future work will focus on improving the parallel performance and providing more tests with complex fluid dynamics to demonstrate the full potential of the algorithm.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

Application Portable Parallel Library

Application Portable Parallel Library (APPL) computer program is subroutine-based message-passing software library intended to provide consistent interface to variety of multiprocessor computers on market today. Minimizes effort needed to move application program from one computer to another. User develops application program once and then easily moves application program from parallel computer on which created to another parallel computer. ("Parallel computer" also include heterogeneous collection of networked computers). Written in C language with one FORTRAN 77 subroutine for UNIX-based computers and callable from application programs written in C language or FORTRAN 77.

Cole, Gary L.↗

DOE OSTI2017

Software-defined Quantum Networking Ecosystem

The software enables a user to perform modeling and simulation of software-defined quantum networks. The software addresses the problem of how to synchronize transmission of quantum and classical signals through multi-node networks and to demonstrate quantum information protocols such as quantum teleportation. The software approaches this problem by generating a graphical model of the underlying network and attributing properties to each node and link in the graph. The graphical model is then simulated using a combination of discrete-event simulators to calculate the expected state of each node and link in the graph at a future time. A user interacts with the software by providing an initial network model and instantiating methods for the nodes to transmit information with each other. This includes writing application scripts in python that make use of the software library interfaces. A user then initiates the application scripts, which invokes the software simulation. The user then uses the built-in diagnostic tools to query the state of the simulation and to collect statistics on synchronization.

Humble, Travis S.↗

DOE OSTI2020

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

ESML for Earth Science Data Sets and Analysis

The primary objective of this research project was to transition ESML from design to application. The resulting schema and prototype software will foster community acceptance for the Define once, use anywhere concept central to ESML. Supporting goals include: 1) Refinement of the ESML schema and software libraries in cooperation with the user community; 2) Application of the ESML schema and software to a variety of Earth science data sets and analysis tools; 3) Development of supporting prototype software for enhanced ease of use; 4) Cooperation with standards bodies in order to assure ESML is aligned with related metadata standards as appropriate; and 5) Widespread publication of the ESML approach, schema, and software.

Graves, Sara↗

DOE OSTI2023

An Open-Source Python Library for Modeling LETID and LID in Silicon Solar Cells and Wafers

This poster demonstrates an (in development) open-source software library, written in python, to aid in modeling and understanding light- and elevated temperature-induced degradation (LETID) and boron-oxygen light-induced degradation (B-O LID) in silicon solar cells and wafers. We discuss the underlying equations and necessary input parameters for constructing realistic models. We demonstrate several use cases for the library, including modeling LETID progression in scenarios like indoor, accelerated tests and outdoor field deployment. We also demonstrate using the library to model B-O LID, and we demonstrate using the library to model degradation in passivated wafers, rather than solar cells.

LETID↗

DOE OSTI2024

Visualization at exascale: Making it all work with VTK-m

The VTK-m software library enables scientific visualization on exascale-class supercomputers. Exascale machines are particularly challenging for software development in part because they use GPU accelerators to provide the vast majority of their computational throughput. Algorithmic designs for GPUs and GPU-centric computing often deviate from those that worked well on previous generations of high-performance computers that relied on traditional CPUs. Fortunately, VTK-m provides scientific visualization algorithms for GPUs and other accelerators. VTK-m also provides a framework that simplifies the implementation of new algorithms and adds a porting layer to work across multiple processor types. This paper describes the main challenges encountered when making scientific visualization available at exascale. Here, we document the surprises and obstacles faced when moving from pre-exascale platforms to the final exascale designs and the performance on those systems including scaling studies on Frontier, an exascale machine with over 37,000 AMD GPUs. We also report on the integration of VTK-m with other exascale software technologies. Finally, we show how VTK-m helps scientific discovery for applications such as fusion and particle acceleration that leverage an exascale supercomputer.

97 MATHEMATICS AND COMPUTING↗