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DOE OSTI2024

Point containment algorithms for constructive solid geometry with unbounded primitives

Here, we present several algorithms for evaluating point containment in constructive solid geometry (CSG) trees with unbounded primitives. Three algorithms are presented based on postfix, prefix, and infix notations of the CSG binary expression tree. We show that prefix and infix notations enable short-circuiting logic, which reduces the number of primitives that must be checked during point containment. To evaluate the performance of the algorithms, each algorithm was implemented in the OpenMC Monte Carlo particle transport code, which relies on CSG to represent solid bodies through which subatomic particles travel. Two sets of tests were carried out. First, the execution time to generate a rasterized image of a 2D slice of three CSG models of varying complexity was measured. Use of both prefix and infix notations offered significant speedup over the postfix notation that has traditionally been used in particle transport codes, with infix resulting in a 6 x reduction in execution time relative to postfix for a model of a tokamak fusion device. We then measured the execution time of neutron transport simulations of the same three models using each of the algorithms. The results and performance improvements reveal the same trends as for the rasterization test, with a 5.52 x overall speedup using the infix notation relative to the original postfix notation in OpenMC for the tokamak model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Asynchronous Execution of Heterogeneous Tasks in ML-Driven HPC Workflows

Heterogeneous scientific workflows consist of numerous types of tasks that require execution on heterogeneous resources. Asynchronous execution of those tasks is crucial to improve resource utilization, task throughput and reduce workflows' makespan. Therefore, middleware capable of scheduling and executing different task types across heterogeneous resources must enable asynchronous execution of tasks. In this paper, we investigate the requirements and properties of the asynchronous task execution of machine learning (ML)-driven high-performance computing (HPC) workflows. We model the degree of asynchronicity permitted for arbitrary workflows and propose key metrics that can be used to determine qualitative benefits when employing asynchronous execution. Our experiments represent relevant scientific drivers, we perform them at scale on Summit, and we show that the performance enhancements due to asynchronous execution are consistent with our model.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2021

Reducing Risk of InSight Surface Operations Through High-Fidelity Command Sequence Modeling

Simulating spacecraft behavior is crucial for the success of deep space missions, and failure to do so may result in damages to or the loss of the spacecraft. Many previous deep space missions have made use of ground-simulation of sequenced commanding, at speeds far greater than real time, to predict spacecraft state over time through the execution of onboard sequences. This type of modeling can be done at any fidelity, and most missions have opted to decrease fidelity to reduce cost and complexity. However, NASA’s Interior Exploration using Seismic Investigations, Geodesy and Heat Transport (InSight) mission expanded the scope of ground modeling considerably, which has led to numerous benefits over past implementations. This paper will discuss the process and products that InSight created, as well as the lessons learned from successfully operating the spacecraft on Mars. InSight is the first JPL mission to expand the scope of ground modeling to include the uplink of files from Earth to the spacecraft, rather than making the simplification that any command sequences already exist onboard the spacecraft. The advantages of modeling the uplink of files are numerous. First, it allows for accurate modeling of the onboard filesystem of the spacecraft at all points in time, meaning that all file loads and deletions throughout the mission are modeled at the exact moment they are predicted to actually happen. Second, operators can be more certain that dependencies between sequences are not broken due to the dynamic nature of the filesystem as files are deleted, copied, and uplinked. Lastly, spacecraft filesystem tracking allows for management of sequences prior to uplink, limiting the uplink to only new sequences. The onboard filesystem model became crucial to mission success, emphasizing the importance of investing in accurate models before the need for them arises. During daily tactical operations of a spacecraft on Mars, a model is only useful if the results can be interpreted quickly. In this fast-paced environment, it is essential that command products are modeled and reviewed, errors are found and diagnosed, and new command products are redelivered, remodeled, re-reviewed in a timely manner. It is impossible to review the entire model and therefore the results of the model must be condensed and presented in a fashion that is intuitive, easy-to-navigate, complete, and trustworthy. InSight developed a number of innovative sequence review products that are designed to provide operators with the information required to quickly assess the validity of command products and diagnose potential issues. Together, these products provide a complete, yet succinct picture of the command and sequence model to the operators and facilitate a quick assessment of all sequence command products. This paper will cover planning and sequencing innovations made during InSight surface operations, and will compare the tools, processes, and results to those on other missions. Additionally, the paper will cover the flexible, yet robust nature of the planning and sequencing system architecture and how that flexibility allowed for rapid development and response to the unpredictability of Mars.

Cloutier, Kyle↗

DOE OSTI2025

Characterizing the Potential for Sustainable Azelaic Acid Production from High-Oleic Vegetable Oil Using Two-Step Oxidative Cleavage

Azelaic acid is a renewable monomer conventionally produced via the energy-intensive ozonolysis of oleic acid. Recent advancements have enabled the use of high-oleic vegetable oils (rather than tallow-derived oleic acid) and replaced ozonolysis with two-step oxidative cleavage using hydrogen and oxygen. Although this shift would improve process safety, the financial viability and environmental implications remain uncertain. In this study, we characterized the sustainability of azelaic acid production from high-oleic vegetable oil using two-step oxidative cleavage. Process design, simulation, technoeconomic analysis (TEA), and life cycle assessment (LCA) were executed under uncertainty using BioSTEAM. The modeled system produces azelaic acid at a market-competitive minimum selling price (MSP) of 8.32 [4.93−13.34] $\$kg$ −1 (median 5th−95th percentiles), below the minimum estimated market price of 9.93 $\$kg$ −1 . Further, it has the potential to approach carbon neutrality (0.0 [−5.5 to 5.6] kg of CO 2 -eq kg −1 ) under displacement allocation. Improvements to dihydroxylation (86 to 99%) and oxidative cleavage conversions (93 to 99%) would reduce MSP to $\$5.24$ kg −1 and carbon intensity to −1.90 kg of CO 2 -eq kg −1 (displacement). Additionally, increasing the feedstock triolein content (75 to 85%) lowers MSP by $\$0.82$ kg −1 . Overall, this research demonstrates the potential for financially viable production of azelaic acid from vegetable oils and the utility of agile TEA/LCA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Evaluation Of Year 2020 IEEE RTS Generation Reliability Indices

A new IEEE Reliability Test System (2017 update) with wind and solar sources modeling 2020 has been created by NREL and posted on the GitHub RTS-GMLC repository. A simple procedure duplicates the 1979 RTS 'exact' indices and calculates indices for the 1996 RTS and the new 2020 Model RTS 'exact' indices. Extremely fast execution is realized by simply 'looking up' the exact LOLPs each hour from a COPT. Wind and solar are treated as hourly demand reducers. Computer program codes are included.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

NLR VISSIM Wrapper [SWR-26-023]

Software that allows the execution of VISSIM simulations based on any airport access/egress mode share scenario. This is a standalone executable that takes the baseline VISSIM model provided by Seattle Tacoma International Airport (SEA) and a synthetic passenger dataset as inputs and generates travel time changes based on the congestion evaluation function built into the software.

Ge, Yanbo [National Laboratory of the Rockies (NLR↗

DOE OSTI2022

COMPILE: a GWAS computational pipeline for gene discovery in complex genomes

Abstract Background Genome-Wide Association Studies (GWAS) are used to identify genes and alleles that contribute to quantitative traits in large and genetically diverse populations. However, traits with complex genetic architectures create an enormous computational load for discovery of candidate genes with acceptable statistical certainty. We developed a streamlined computational pipeline for GWAS (COMPILE) to accelerate identification and annotation of candidate maize genes associated with a quantitative trait, and then matches maize genes to their closest rice and Arabidopsis homologs by sequence similarity. Results COMPILE executed GWAS using a Mixed Linear Model that incorporated, without compression, recent advancements in population structure control, then linked significant Quantitative Trait Loci (QTL) to candidate genes and RNA regulatory elements contained in any genome. COMPILE was validated using published data to identify QTL associated with the traits of α-tocopherol biosynthesis and flowering time, and identified published candidate genes as well as additional genes and non-coding RNAs. We then applied COMPILE to 274 genotypes of the maize Goodman Association Panel to identify candidate loci contributing to resistance of maize stems to penetration by larvae of the European Corn Borer ( Ostrinia nubilalis ). Candidate genes included those that encode a gene of unknown function, WRKY and MYB-like transcriptional factors, receptor-kinase signaling, riboflavin synthesis, nucleotide-sugar interconversion, and prolyl hydroxylation. Expression of the gene of unknown function has been associated with pathogen stress in maize and in rice homologs closest in sequence identity. Conclusions The relative speed of data analysis using COMPILE allowed comparison of population size and compression. Limitations in population size and diversity are major constraints for a trait and are not overcome by increasing marker density. COMPILE is customizable and is readily adaptable for application to species with robust genomic and proteome databases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

ARC integration into the NEAMS Workbench

One of the objectives of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Integration Product Line (IPL) is to facilitate the deployment of the high-fidelity codes developed within the program. The Workbench initiative was launched in FY-2017 by the IPL to facilitate the transition from conventional tools to high fidelity tools. The Workbench provides a common user interface for model creation, real-time validation, execution, output processing, and visualization for integrated codes.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Cymer Extreme Ultraviolet Light (EUV) Source Final Report CRADA No. TC02195.0

This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Cymer, LLC, an ASML company to develop laser-produced plasma extreme ultraviolet (EUV) light source technology. The technical objectives of this CRADA project were to optimize the brightness of Cymer’s current EUV source, and develop future higher output power and more efficient EUV source designs to intercept and enable the semiconductor industry’s technology roadmap. Progress toward these goals is guided by Cymer based upon its ongoing EUV research and product development, accelerated through collaborative interactions between Cymer and LLNL. This research combines Cymer’s design and execution of experiments with LLNL’s modeling, simulation and analysis. Through work on these goals, the validated operating range for LLNL’s laser-plasma interaction modeling and simulation codes was expanded.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Status of the NEAMS and ARC neutronic fast reactor tools integration to the NEAMS Workbench

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Status of the NEAMS and ARC fast reactor tools integration to the NEAMS Workbench

The Workbench initiative was launched in FY-2017 within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to facilitate the transition from conventional tools to high-fidelity tools. The NEAMS Workbench provides a common user interface for model creation, real-time validation, execution, output processing, and visualization for integrated codes. The integration of the Argonne Reactor Computation (ARC) suite of codes into the NEAMS Workbench through the PyARC module was initiated in FY-2017. The ARC codes, which focus on fast reactor multiphysics analysis, contain both legacy codes like DIF3D and REBUS-3 that were developed with over 30 years of experience, and newer NEAMS additions like MC 2 -3, PERSENT, and PROTEUS. Recent work expended this integration to other tools to support the U.S. fast reactor community such as DASSH for sub-channel thermal-hydraulics, Griffin for high-fidelity deterministic transport calculations, and OpenMC for Monte Carlo simulations (with Shift integration planned for FY-2023). The integration of the “extended ARC” suite of codes into the NEAMS Workbench interface relies on the PyARC and PyGriffin modules to handles the pre- and post-processing of these codes input, and the runtime environment. The PyARC module together with the NEAMS Workbench interface are both released under Open Source Software licenses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Benchmarking Microscale Ductility Measurements (Final Report of the Project DE-NE0008799)

Conventional macroscale experimentation is generally considered to be straightforward with few limitations. Conversely, micro/nanoscale experimentation presents numerous challenges in loading device design, sample preparation and handling, as well as accurate understanding of grain size and local texture effects on recorded measurements. Despite these challenges, nanopillar compression, MEMs based micro-tension, and nanoindentation approaches have been able to provide fundamental contributions to the understanding of material behavior at small lengthscales. However, the overarching shortcoming of these micro/nanoscale experimentation approaches, is the inability to directly translate measurements evaluated at the nm and µm length scales (e.g., hardness) to macroscale tensile material behavior (i.e., elastic modulus, yield strength, and ductility). The objectives of the proposed study are, 1) to establish best practices for obtaining tensile microscale ductility measurements, and 2) to validate methodologies to for comparing microscale ductility measurements to macroscale ductility measurements. In order to achieve these objectives, a multi-lengthscale, multi-temperature testing protocol and simulation framework are executed first on copper as a model material to validate the following approach, and second on reactor grade Zircaloy-2. Experiments are conducted on specimens extracted from the same test piece to ensure nominally identical grain size and texture from specimens to specimen. Motivated by the need to isolate the contribution of size-effects on obtained mechanical property measurements, specimens are manufactured with thicknesses at the micro- (1-10 µm), meso- (10-100's µm), and macroscales (sub-sized ASTM E8). In-situ full-field deformation techniques (scanning electron microscopy (SEM) grid methods and optical DIC) are incorporated into testing at each specimen length-scale to capture plasticity localization and evolution. Experimental testing for all specimens is conducted at both room temperature and elevated temperatures to probe the role of thermal activation on plastic deformation accommodation processes. Simulation efforts focus on examining the mechanical behavior of microscale specimens using a finite element approach with explicitly resolved grain morphologies, and an embedded crystal plasticity model. The cost-efficient implementation method allows for the modeling of a statistically significant number of both real (i.e., digital twin) and generated microstructures to obtain an understanding of the interrelationships between specimen microstructure and geometric variables (grain size, texture, specimen geometry, etc.) on microscale mechanical behavior.

36 MATERIALS SCIENCE↗

NASA NTRS1975

An adaptive maneuvering logic computer program for the simulation of one-on-one air-to-air combat. Volume 1: General description

A technique for computer simulation of air combat is described. Volume 1 decribes the computer program and its development in general terms. Two versions of the program exist. Both incorporate a logic for selecting and executing air combat maneuvers with performance models of specific fighter aircraft. In the batch processing version the flight paths of two aircraft engaged in interactive aerial combat and controlled by the same logic are computed. The realtime version permits human pilots to fly air-to-air combat against the adaptive maneuvering logic (AML) in Langley Differential Maneuvering Simulator (DMS). Volume 2 consists of a detailed description of the computer programs.

Burgin, G. H.↗

NASA NTRS1978

Real time digital propulsion system simulation for manned flight simulators

A real time digital simulation of a STOL propulsion system was developed which generates significant dynamics and internal variables needed to evaluate system performance and aircraft interactions using manned flight simulators. The simulation ran at a real-to-execution time ratio of 8.8. The model was used in a piloted NASA flight simulator program to evaluate the simulation technique and the propulsion system digital control. The simulation is described and results shown. Limited results of the flight simulation program are also presented.

Mihaloew, J. R.↗

NASA NTRS1979

Trends in reliability modeling technology for fault tolerant systems

Developments in reliability modeling for large fault tolerant avionic computing systems are presented. Issues of state size and complexity, fault coverage, and practical computation are addressed. A two-fold developmental effort is described based on the structural and fault coverage modeling approaches. A technique which was successfully applied to an 865 state pure death stationary Markov model is presented. Of particular interest is a short computer program which executes very quickly to produce reliability results of a large state space model. This model also incorporates fault coverage states for processor, memory, and bus line replaceable units. A second structural reliability modeling scheme is aimed at solving nonstationary Markov models. This technique provides the tool required for studying the reliability of systems with nonconstant failure rates and includes intermittent/transient faults, electronic hardware which exhibits decreasing failure rates, and hydromechanical devices which typically have wearout failure mechanisms. Several aspects of fault coverage, including modeling and data measurement of intermittent/transient faults and latent faults, are elucidated and illustrated. The CARE II (computer-aided reliability estimation) coverage is presented and shortcomings to be eliminated are discussed.

Bavuso, S. J.↗

NASA NTRS1984

Control Data ICEM: A vendors IPAD-like system

The IPAD program's goal which was to integrate aerospace applications used in support of the engineering design process is discussed. It is still the key goal, and has evolved into a design centered around the use of data base management, networking, and global user executive technology. An integrated CAD/CAM system modeled in part after the IPAD program and containing elements of the program's goals was developed. The integrated computer aided engineering and manufacturing (ICEM) program started with the acquisition of AD-2000 and Synthavision. The AD-2000 has evolved to a production geometry creation and drafting system which is called CD/2000. Synthavision has grown to be a full scale 3-dimensional modeling system, the ICEM Modeler.

Feldman, H. D.↗

NASA NTRS1992

Estimation and enhancement of real-time software reliability through mutation analysis

A simulation-based technique for obtaining numerical estimates of the reliability of N-version, real-time software is presented. An extended stochastic Petri net is employed to represent the synchronization structure of N versions of the software, where dependencies among versions are modeled through correlated sampling of module execution times. Test results utilizing specifications for NASA's planetary lander control software indicate that mutation-based testing could hold greater potential for enhancing reliability than the desirable but perhaps unachievable goal of independence among N versions.

Geist, Robert↗

NASA NTRS1992

A distributed analysis and visualization system for model and observational data

The objective of this proposal is to develop an integrated and distributed analysis and display software system which can be applied to all areas of the Earth System Science to study numerical model and earth observational data from storm to global scale. This system will be designed to be easy to use, portable, flexible and easily extensible and to adhere to current and emerging standards whenever possible. It will provide an environment for visualization of the massive amounts of data generated from satellites and other observational field measurements and from model simulations during or after their execution. Two- and three-dimensional animation will also be provided. This system will be based on a widely used software package from NASA called GEMPAK and prototype software for three dimensional interactive displays built at NCSA. The underlying foundation of the system will be a set of software libraries which can be distributed across a UNIX based supercomputer and workstations.

Wilhelmson, Robert↗