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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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At least 685 records · Page 38

The Chronus Quantum software package

The Chronus Quantum (ChronusQ) software package is an open source software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge-including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

HPC-driven computational reproducibility in numerical relativity codes: a use case study with IllinoisGRMHD

Abstract Reproducibility of results is a cornerstone of the scientific method. Scientific computing encounters two challenges when aiming for this goal. Firstly, reproducibility should not depend on details of the runtime environment, such as the compiler version or computing environment, so results are verifiable by third-parties. Secondly, different versions of software code executed in the same runtime environment should produceconsistent numerical results for physical quantities. In this manuscript, we test the feasibility of reproducing scientific results obtained using theIllinoisGRMHDcode that is part of an open-source community software for simulation in relativistic astrophysics, theEinstein Toolkit. We verify that numerical results of simulating a single isolated neutron star withIllinoisGRMHDcan be reproduced, and compare them to results reported by the code authors in 2015. We use two different supercomputers: Expanse at SDSC, and Stampede2 at TACC. By compiling the source code archived along with the paper on both Expanse and Stampede2, we find thatIllinoisGRMHDreproduces results published in its announcement paper up to errors comparable to round-off level changes in initial data parameters. We also verify that a current version ofIllinoisGRMHDreproduces these results once we account for bug fixes which have occurred since the original publication.

Astronomy & Astrophysics↗

Performing Numerical Analysis of Cybersecurity Options Using Dynamic Risk Analysis Tool EMRALD

Cyberattacks can have many different attack paths, durations, and goals. There are also many different mitigation options involving hardware, software, and/or humans. Considering a cyber threat should involve defense-in-depth methods and a quantitative or numerical evaluation of overall effectiveness against dynamic, time-dependent attacks to make cost and risk-informed decisions. Typical cyberattack modeling methods only provide a qualitative evaluation. The main areas of cybersecurity are confidentiality, integrity, and availability. For companies with cyber-physical systems such as advanced nuclear reactors, cyber-related safety is a requirement set by North American Electric Reliability and the U.S. Nuclear Regulatory Commission. They are also concerned about availability or reliability as a business case. As cyber threats are evolving to a business-for-hire structure, more attacks may focus on disrupting business success and reliability, causing financial and economic stability risk. Companies want to know business reliability and recovery from those threats, and that requires modeling physical behavior of the targets. Dynamic-state-based and Markov-based modeling provides a method for better cyber scenario modeling with different tools having issues such as state-base explosion. Dynamic modeling enables time and conditional features not found in other numerical evaluation methods. EMRALD (Event Modeling Risk Assessment using Lined Diagrams) is a dynamic risk analysis modeling and simulation tool and has features that reduce modeling issues. It has been used to model different time-dependent events including plant behavior and operator procedures. As a general modeling tool, EMRALD can also be used to model cyberattack scenarios with varying mitigation options and quantify effectiveness, producing numerical data for risk-informed decisions. This paper uses EMRALD to demonstrate that dynamic numerical risk analysis can be used for cyber threat modeling to provide insights for design decision-making and optimize defense strategies. Keywords: cyber modeling; cyber-physical systems; numerical cyber modeling

97 - MATHEMATICS AND COMPUTING↗

TEMPI: An Interposed MPI Library with Canonical Representation of MPI Datatypes [Poster]

TEMPI provides a transparent non-contiguous data-handling layer compatible with various MPIs. MPI Datatypes are a powerful abstraction for allowing an MPI implementation to operate on non-contiguous data. CUDA-aware MPI implementations must also manage transfer of such data between the host system and GPU. The non-unique and recursive nature of MPI datatypes mean that providing fast GPU handling is a challenge. The same noncontiguous pattern may be described in a variety of ways, all of which should be treated equivalently by an implementation. This work introduces a novel technique to do this for strided datatypes. Methods for transferring non-contiguous data between the CPU and GPU depends on the properties of the data layout. This work shows that a simple performance model can accurately select the fastest method. Unfortunately, the combination of MPI software and system hardware available may not provide sufficient performance. The contributions of this work are deployed on OLCF Summit through an interposer library which does not require privileged access to the system to use

97 MATHEMATICS AND COMPUTING↗

The role of reliability graph models in assuring dependable operation of complex hardware/software systems

The complexity of computer systems currently being designed for critical applications in the scientific, commercial, and military arenas requires the development of new techniques for utilizing models of system behavior in order to assure 'ultra-dependability'. The complexity of these systems, such as Space Station Freedom and the Air Traffic Control System, stems from their highly integrated designs containing both hardware and software as critical components. Reliability graph models, such as fault trees and digraphs, are used frequently to model hardware systems. Their applicability for software systems has also been demonstrated for software safety analysis and the analysis of software fault tolerance. This paper discusses further uses of graph models in the design and implementation of fault management systems for safety critical applications.

Patterson-Hine, F. A.↗

Advanced ground station architecture

This paper describes a new station architecture for NASA's Ground Network (GN). The architecture makes efficient use of emerging technologies to provide dramatic reductions in size, operational complexity, and operational and maintenance costs. The architecture, which is based on recent receiver work sponsored by the Office of Space Communications Advanced Systems Program, allows integration of both GN and Space Network (SN) modes of operation in the same electronics system. It is highly configurable through software and the use of charged coupled device (CCD) technology to provide a wide range of operating modes. Moreover, it affords modularity of features which are optional depending on the application. The resulting system incorporates advanced RF, digital, and remote control technology capable of introducing significant operational, performance, and cost benefits to a variety of NASA communications and tracking applications.

Zillig, David↗

Reliability of Fault Tolerant Control Systems

This paper reports Part I of a two part effort, that is intended to delineate the relationship between reliability and fault tolerant control in a quantitative manner. Reliability analysis of fault-tolerant control systems is performed using Markov models. Reliability properties, peculiar to fault-tolerant control systems are emphasized. As a consequence, coverage of failures through redundancy management can be severely limited. It is shown that in the early life of a syi1ein composed of highly reliable subsystems, the reliability of the overall system is affine with respect to coverage, and inadequate coverage induces dominant single point failures. The utility of some existing software tools for assessing the reliability of fault tolerant control systems is also discussed. Coverage modeling is attempted in Part II in a way that captures its dependence on the control performance and on the diagnostic resolution.

Wu, N. Eva↗

Design and Analysis of Turbomachinery for Space Applications

This presentation provides an overview of CORSAIR, a three dimensional computational fluid dynamics software code for the analysis of turbomachinery components available from NASA, and discusses its potential use in the design of these parts. Topics covered include: time-dependent equations of motion, grid topology, turbulence models, boundary conditions, parallel simulations and miscellaneous capabilities.

Dorney, D.↗

Human-in-the-Loop Assessment of Alternative Clearances in Interval Management Arrival Operations

Interval Management Alternative Clearances (IMAC) was a human-in-the-loop simulation experiment conducted to explore the Air Traffic Management (ATM) Technology Demonstration (ATD-1) Concept of Operations (ConOps), which combines advanced arrival scheduling, controller decision support tools, and aircraft avionics to enable multiple time deconflicted, efficient arrival streams into a high-density terminal airspace. Interval Management (IM) is designed to support the ATD-1 concept by having an "Ownship" (IM-capable) aircraft achieve or maintain a specific time or distance behind a "Target" (preceding) aircraft. The IM software uses IM clearance information and the Ownship data (route of flight, current location, and wind) entered by the flight crew, and the Target aircraft's Automatic Dependent Surveillance-Broadcast state data, to calculate the airspeed necessary for the IM-equipped aircraft to achieve or maintain the assigned spacing goal.

Baxley, Brian T.↗

LAMP2GO

The app is a unique image analysis software and acts as a fluorescence reader for multiplexed nucleic acid amplification reactions. If the reaction is positive, a bright fluorescent signal is emitted from the solution depending on the choice of fluorophore molecule. The app reads the Red, blue and green (RGB) channels of the emitted signal and transforms it to yield the chromaticity (x and y) and luminance of the signal. This new representation of signal is far superior to the RGB system in determining the signal color and intensity.

Priye, Aashish↗

Laue-DIALS: Open-source software for polychromatic x-ray diffraction data

Most x-ray sources are inherently polychromatic. Polychromatic (“pink”) x-rays provide an efficient way to conduct diffraction experiments as many more photons can be used and large regions of reciprocal space can be probed without sample rotation during exposure—ideal conditions for time-resolved applications. Analysis of such data is complicated, however, causing most x-ray facilities to discard >99% of x-ray photons to obtain monochromatic data. Key challenges in analyzing polychromatic diffraction data include lattice searching, indexing and wavelength assignment, correction of measured intensities for wavelength-dependent effects, and deconvolution of harmonics. We recently described an algorithm, Careless, that can perform harmonic deconvolution and correct measured intensities for variation in wavelength when presented with integrated diffraction intensities and assigned wavelengths. Here, we present Laue-DIALS, an open-source software pipeline that indexes and integrates polychromatic diffraction data. Laue-DIALS is based on the dxtbx toolbox, which supports the DIALS software commonly used to process monochromatic data. As such, Laue-DIALS provides many of the same advantages: an open-source, modular, and extensible architecture, providing a robust basis for future development. We present benchmark results showing that Laue-DIALS, together with Careless, provides a suitable approach to the analysis of polychromatic diffraction data, including for time-resolved applications.

97 MATHEMATICS AND COMPUTING↗

Automating Testing of DUNE Electronics via a Finite State Machine

The Deep Underground Neutrino Experiment (DUNE) is a flagship international collaboration designed to study neutrinos—tiny, nearly massless particles that may hold answers to fundamental questions about the Universe. Fermilab’s Robotic Test Stand (RTS) plays a critical role in ensuring the quality of approximately 50,000 Application-Specific Integrated Circuit (ASIC) chips that will be used in DUNE’s massive liquid argon detectors. These electronics will be inside the cryostat; therefore, they will need to have a high yield of working chips and low noise. To improve the automation and reliability of the RTS, this project focused on designing and implementing a Python-based finite state machine (FSM) to manage chip handling workflows. The FSM was developed as a modular software framework to coordinate robotic arm movements, manage chip tray positions, and monitor system states during testing. Key features include robust error handling routines, a pause/resume system for safe mid-cycle interruptions, and a simulation mode for iterative testing without hardware dependencies. The system was designed to prepare for seamless integration with RTS hardware components such as the robotic arm and vision system. This integration will streamline collaboration and enable efficient deployment of updates across the six institutions performing testing. The outcomes of this internship contribute to Fermilab’s mission to advance high-energy physics and support the DOE’s national goals by directly improving the testing of equipment to be used in DUNE. The project also provided valuable experience in software design and contributing to the success of DUNE.

Kang, Caleb [Fermilab]↗

Julienne v1.0.0

Julienne is a compiler-portable unit-testing framework for Fortran software projects, including those that use the parallel/accelerator-programming features of Fortran 2023. Julienne achieves portability across compilers through minimalism and isolation. The minimal design ensures that Julienne uses only features supported by the majority of Fortran compilers. The isolation through zero dependencies ensures that no other projects block Julienne from building with a particular compiler. Julienne also contains with additional services that support its unit-testing code. These include functions for manipulating strings, command lines and input/output format strings; and a user-defined collective subroutine for verifying that all processes pass a test in parallel testing. Julienne's name derives from the term for vegetables sliced into thin strings: julienne vegetables. Julienne captures the authors' most frequently used thin slice of the Veggies and Sourcery software repositories while avoiding certain compiler limitations of the those two packages.

Rouson, Damian↗

Automating Testing of DUNE Electronics via a Finite State Machine

The Deep Underground Neutrino Experiment (DUNE) is a flagship international collaboration designed to study neutrinos tiny, nearly massless particles that may hold answers to fundamental questions about the Universe. Fermilab s Robotic Test Stand (RTS) plays a critical role in ensuring the quality of approximately 50,000 Application-Specific Integrated Circuit (ASIC) chips that will be used in DUNE s massive liquid argon detectors. These electronics will be inside the cryostat; therefore, they will need to have a high yield of working chips and low noise. To improve the automation and reliability of the RTS, this project focused on designing and implementing a Python-based finite state machine (FSM) to manage chip handling workflows. The FSM was developed as a modular software framework to coordinate robotic arm movements, manage chip tray positions, and monitor system states during testing. Key features include robust error handling routines, a pause/resume system for safe mid-cycle interruptions, and a simulation mode for iterative testing without hardware dependencies. The system was designed to prepare for seamless integration with RTS hardware components such as the robotic arm and vision system. This integration will streamline collaboration and enable efficient deployment of updates across the six total institutions performing testing. The outcomes of this internship contribute to Fermilab s mission to advance high-energy physics and support the DOE s national goals by directly improving the testing of equipment to be used in DUNE. The project also provided valuable experience in software design and contributing to the success of DUNE.

Kang, Caleb [William Rainey Harper Coll.]↗

A multi criteria analog model for assessing the vulnerability of rural catchments to road spills of hazardous substances

Road spills of hazardous substances are common in developing countries due to increasing industrialization and traffic accidents, and represent a serious threat to soils and water in catchments. There is abundant literature on equations describing the wash-off of pollutants from roads during a storm event and there are a number of watershed models incorporating those equations in storm water quality algorithms that route runoff and pollution yields through a drainage system towards the catchment outlet. However, methods describing catchment vulnerability to contamination by road spills based solely on biophysical parameters are scarce. These methods could be particularly attractive to managers because they can operate with a limited amount of easily collectable data, while still being able to provide important insights on the areas more prone to contamination within the studied watershed. The purpose of this paper was then to contribute with a new vulnerability model. To accomplish the goal, a selection of medium properties appearing in wash-off equations and routing algorithms were assembled and processed in a parametric framework based on multi criteria analysis to define the watershed vulnerability. However, parameters had to be adapted because wash-off equations and water quality models have been developed to operate primarily in the urban environment while the vulnerability model is meant to run in rural watersheds. The selected parameters were hillside slope, ground roughness (depending on land use), soil permeability (depending on soil type), distance to water courses and stream density. The vulnerability model is a spatially distributed algorithm that was prepared to run under the IDRISI Selva software, a GIS platform capable of handling spatial and alphanumeric data and execute the necessary terrain model, hydrographic and thematic analyses. For illustrative purposes, the vulnerability model was applied to the legally protected Environmental Protection Area (APA), located in the Uberaba region, state of Minas Gerais, Brazil. In this region, the risk of accidents causing chemical spills is preoccupying because large quantities of dangerous materials are transported in two important distribution highways while the APA is fundamental for the protection of water resources, the riverine ecosystems and remnants of native vegetation. In some tested scenarios, model results show 60% of vulnerable areas within the studied area. The most sensitive parameter to vulnerability is soil type. To prevent soils from contamination, specific measures were proposed involving minimization of land use conflicts that would presumably raise the soil's organic matter and in the sequel restore the soil's structural functions. Additionally, the present study proposed the preservation and reinforcement of riparian forests as one measure to protect the quality of surface water. - Highlights: • A multi criteria analog model was developed to assess rural catchment vulnerability along roads. • Model parameters were defined by analogy with urban wash-off equations and routing algorithms. • The model mixes up various biophysical and socio-economic parameters. • Model application was based on a scenario analysis. • The study is focused on the Environmental Protection Area of Uberaba River, Brazil.

54 ENVIRONMENTAL SCIENCES↗

Exploring performance and energy tradeoffs for irregular applications: A case study on the Tilera many-core architecture

High performance, parallel applications with irregular data accesses are becoming a critical workload class for modern systems. In particular, the execution of such workloads on emerging many-core systems is expected to be a significant component of applications in data mining, machine learning, scientific computing and graph analytics. However, power and energy constraints limit the capabilities of individual cores, memory hierarchy and on-chip interconnect of such systems, thus leading to architectural and software trade-os that must be understood in the context of the intended application’s behavior. Irregular applications are notoriously hard to optimize given their data-dependent access patterns, lack of structured locality and complex data structures and code patterns. We have ported two irregular applications, graph community detection using the Louvain method (Grappolo) and high-performance conjugate gradient (HPCCG), to the Tilera many-core system and have conducted a detailed study of platform-independent and platform-specific optimizations that improve their performance as well as reduce their overall energy consumption. To conduct this study, we employ an auto-tuning based approach that explores the optimization design space along three dimensions - memory layout schemes, GCC compiler flag choices and OpenMP loop scheduling options. We leverage MIT’s OpenTuner auto-tuning framework to explore and recommend energy optimal choices for different combinations of parameters. We then conduct an in-depth architectural characterization to understand the memory behavior of the selected workloads. Finally, we perform a correlation study to demonstrate the interplay between the hardware behavior and application characteristics. Using auto-tuning, we demonstrate whole-node energy savings and performance improvements of up to 49:6% and 60% relative to a baseline instantiation, and up to 31% and 45:4% relative to manually optimized variants.

auto tuning↗

Athena - Shuttle Bus Optimization and Event Driven Simulator [SWR 20-105]

The primary purpose of the software is to optimize shuttle routes to and from terminals, given some airport campus location like the rental car center. This code was developed as part of the DOE funded Athena project. One aspect of the Athena project was to investigate if the optimization of shuttle routes that move passengers to and from the five DFW terminals and the rental car center could result in lower energy consumption from the shuttle fleet while still maintaining an acceptable level of service to passengers. Hence, the optimization done by the code determines a set of shuttle routes, the type of shuttle on each route, and the number of shuttles servicing each route. The optimization aims to make these choices in a way that the energy consumption per hour by the fleet is minimized. Additionally, the software can fast simulate airport shuttle operations with collected data. The simulation inputs are passenger arrival rates, shuttle routes and frequencies, and simulation configurations. The outputs include: time dependent shuttle energy level, time dependent charging station usage, time dependent number of passengers on each bus, time dependent number of passengers at each bus stop, history of number of passengers left at each bus stop, route history of fleet shuttle buses and on-demand buses, and time dependent bus distance traveled.

Kelly, Kenneth↗

GP-BayesOpInf

SAND2025-01851O GP-BayesOpInf is a software tool that uses algorithms to combine Gaussian process regression, principal component analysis, and linear Bayesian inference to produce a probabilistic reduced-order model for time-dependent systems. Numerical examples include the compressible Euler equations for an ideal gas, a heat diffusion process with a nonlinear reaction term, and a set of ordinary differential equations describing a compartmental model in epidemiology. 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↗