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DOE OSTI2025

Developing and Managing Data Acquisition Software Using Spack

The Data Acquisition systems of particle physics experiments regularly push the boundaries of high-throughput computing, demanding low-latency collection of data from thousands of devices, collating data into time-sliced events, processing these events and making trigger decisions, and writing the selected data streams to disk. To accomplish these tasks, the DAQ Engineering and Operations department at Fermilab leverages multiple software libraries and builds reusable DAQ frameworks on top. These libraries must be delivered in well-defined bundles and are thoroughly tested for compatibility and functionality before being deployed to live detectors. We have several techniques used to ensure that a consistent set of dependencies can be delivered and re-created at need. We must also support active development of DAQ software components, ideally in an environment as close as possible to that of the detectors. This development often occurs across multiple packages which have to be built in concert and features tested in a consistent and reproducible manner. I will present our scheme for accomplishing these goals using Spack environments, bundle packages, and Github Actions-based CI.

Flumerfelt, Eric [Fermilab]↗

DOE OSTI2021

User Guide to the Advanced Dimensional Depletion for Engineering of Reactors (ADDER) Software (V.1.0)

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the initial software release as ADDER v1.0.0. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

User Guide to the Advanced Dimensional Depletion for Engineering of Reactors (ADDER) Software (V.1.01)

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the software release referred to as ADDER v1.0.1. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) Software for Depletion and Fuel Management

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the software release referred to as ADDER v1.1.0. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) Software for Depletion and Fuel Management

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the software release referred to as ADDER v1.1.0. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Virtual Infrastructure Twins: Software Testing Platforms for Computing-Instrument Ecosystems

Science ecosystems are being built by federating computing systems and instruments located at geographically distributed sites over wide-area networks. These computing-instrument ecosystems are expected to support complex workflows that incorporate remote, automated AI-driven science experiments. Their realization, however, requires various designs to be explored and software components to be developed, in order to support the orchestration of distributed computations and experiments. It is often too expensive, infeasible, or disruptive for the entire ecosystem to be available during the typically long software development and testing periods. We propose a Virtual Infrastructure Twin (VIT) of the ecosystem that emulates its network and computing components, and incorporates its instrument software simulators. It provides a software environment nearly identical to the ecosystem to support early development and testing, and design space exploration. We present a brief overview of previous digital infrastructure twins that culminated in the VIT concept, including (i) the virtual science network environment for developing software-defined networking solutions, and (ii) the virtual federated science instrument environment for testing the federation software stack and remote instrument control software. We briefly describe VITs for Nion microscope steering and access to GPU systems.

Rao, Nageswara↗

DOE OSTI2023

Virtual Infrastructure Twins: Software Testing Platforms for Computing-Instrument Ecosystems

Rao, Nageswara↗

DOE OSTI2019

XScan: An Integrated Tool for Understanding Open Source Community-Based Scientific Code

Many scientific communities have adopted community-based models that integrate multiple components to simulate whole system dynamics. The community software projects’ complexity, stems from the integration of multiple individual software components that were developed under different application requirements and various machine architectures, has become a challenge for effective software system understanding and continuous software development. The paper presents an integrated software toolkit called X-ray Software Scanner (in abbreviation, XScan) for a better understanding of large-scale community-based scientific codes. Our software tool provides support to quickly summarize the overall information of scientific codes, including the number of lines of code, programming languages, external library dependencies, as well as architecture-dependent parallel software features. The XScan toolkit also realizes a static software analysis component to collect detailed structural information and provides an interactive visualization and analysis of the functions. We use a large-scale community-based Earth System Model to demonstrate the workflow, functions and visualization of the toolkit. We also discuss the application of advanced graph analytics techniques to assist software modular design and component refactoring.

Zheng, Weijian↗

DOE OSTI2025

Software and computing for Run 3 of the ATLAS experiment at the LHC

The ATLAS experiment has developed extensive software and distributed computing systems for Run 3 of the LHC. These systems are described in detail, including software infrastructure and workflows, distributed data and workload management, database infrastructure, and validation. The use of these systems to prepare the data for physics analysis and assess its quality are described, along with the software tools used for data analysis itself. An outlook for the development of these projects towards Run 4 is also provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Crosslink V.0.11.x User Manual

CrossLink is a novel two-dimensional and three-dimensional geometry and mesh generation software package developed by the Simulation Tools team at Los Alamos National Laboratory. This software represents the third generation of topology-based mesh generation technology developed by the Department of Defense and the Department of Energy with a special focus on complex multi-material hydrodynamic applications, mesh scalability, and high-order element mesh generation. The topology-based meshing approach offered by CrossLink enables users to quickly and easily mesh complex geometries in a repeatable and robust manner. CrossLink’s topology-based meshing approach is well-suited for parametric design studies, parametric design optimization, damage scenario assessment, and iterative design modification (i.e. feature addition and/or removal). CrossLink’s python API allows workflow scripting of the geometry creation and mesh generation process for traceability, repeatability, data provenance, and version control. CrossLink consists of three main components: a graphical user interface (GUI), a geometry creation and mesh generation engine, and a python API that provides a workflow scripting interface to the geometry and meshing functions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Integrating ytopt and libEnsemble to autotune OpenMC

Ytopt is a Python machine-learning-based autotuning software package developed within the ECP PROTEAS-TUNE project. The ytopt software adopts an asynchronous search framework that consists of sampling a small number of input parameter configurations and progressively fitting a surrogate model over the input-output space until exhausting the user-defined maximum number of evaluations or the wall-clock time. libEnsemble is a Python toolkit for coordinating workflows of asynchronous and dynamic ensembles of calculations across massively parallel resources developed within the ECP PETSc/TAO project. libEnsemble helps users take advantage of massively parallel resources to solve design, decision, and inference problems and expands the class of problems that can benefit from increased parallelism. In this paper we present our methodology and framework to integrate ytopt and libEnsemble to take advantage of massively parallel resources to accelerate the autotuning process. Specifically, we focus on using the proposed framework to autotune the ECP ExaSMR application OpenMC, an open source Monte Carlo particle transport code. OpenMC has seven tunable parameters some of which have large ranges such as the number of particles in-flight, which is in the range of 100,000 to 8 million, with its default setting of 1 million. Setting the proper combination of these parameter values to achieve the best performance is extremely time-consuming. Therefore, we apply the proposed framework to autotune the MPI/OpenMP offload version of OpenMC based on a user-defined metric such as the figure of merit (FoM) (particles/s) or energy efficiency energy-delay product (EDP) on Crusher at Oak Ridge Leadership Computing Facility. In conclusion, the experimental results show that we achieve the improvement up to 29.49% in FoM and up to 30.44% in EDP.

Autotuning↗

DOE OSTI2022

Integration of software tools for integrative modeling of biomolecular systems

Integrative modeling computes a model based on varied types of input information, be it from experiments or prior models. Often, a type of input information will be best handled by a specific modeling software package. In such a case, we desire to integrate our integrative modeling software package, Integrative Modeling Platform (IMP), with software specialized to the computational demands of the modeling problem at hand. After several attempts, however, we have concluded that even in collaboration with the software's developers, integration is either impractical or impossible. The reasons for the intractability of integration include software incompatibilities, differing modeling logic, the costs of collaboration, and academic incentives. In the integrative modeling software ecosystem, several large modeling packages exist with often redundant tools. So we reason, therefore, that the other development groups have similarly concluded that the benefit of integration does not justify the cost. As a result, modelers are often restricted to the set of tools within a single software package. The inability to integrate tools from distinct software negatively impacts the quality of the models and the efficiency of the modeling. As the complexity of modeling problems grows, we seek to galvanize developers and modelers to consider the long-term benefit that software interoperability yields. In this article, we formulate a demonstrative set of software standards for implementing a model search using tools from independent software packages and discuss our efforts to integrate IMP and the crystallography suite Phenix within the Bayesian modeling framework.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Unified Software Architecture for Advanced Materials and Manufacturing Technologies Data Management and Processing: FY 2023 Multidimensional Data Correlation Platform

This report details the various digital manufacturing activities ongoing at ORNL as part of the Advanced Materials and Manufacturing Technologies (AMMT) program. The AMMT program is exploring a data-driven approach to demonstrate the use of AM for the fabrication of components for nuclear applications, with the goal of providing a greater understanding of manufacturing quality outcomes that would pave the way toward the development of standards for certification and qualification. The objective of this work package is to establish a digital manufacturing discipline common to all participants of the AMMT program to improve the performance, reliability, and lifetime of nuclear components. As part of this effort, we will develop a unified software architecture for AMMT data management and processing, deploy the digital platform across AMMT participants’ facilities, and generate pedigreed datasets in a common format across multiple labs and facilities. To this end, the MDDC work package has focused on three activities during FY23. First, the MDF Digital Tool was overhauled to better serve the needs of the AMMT program. Next, multiple laser powder bed fusion (L-PBF) systems at the MDF were upgraded to a common sensor package for collecting comparable in situ data across machines. Finally, various improvements relevant to the AMMT program were implemented in the ORNL-developed software tool, Peregrine. This report marks the completion of FY23 milestone M3CR-22OR0403051: Report Describing the Architecture of the Digital Platform to Support AMMT Activities.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Report for 2.2.1 Task 4: Software-Based Tools to Support Human-System Evaluation Studies

INL contracted IFE to develop custom software functionality to support INL’s control room simulator data collections. The tool described in this report provides functionality for authoring, managing and executing so-called micro task data collections (Hildebrandt and Eitrheim, 2015), where operators receive a long list of operational tasks, and the speed and accuracy of their response is measured. The tool consists of an editor, player and observer module. This report contains methodological background and a user guide.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Laboratory Instrument Software Controlled Spread Spectrum Time Domain Reflectometry for Electrical Cable Testing

This research discusses development of a software-controlled laboratory instrument based spread spectrum time domain reflectometry system (SSTDR). This constitutes one task within PNNL’s Light Water Sustainability Program (LWRS) whose mission includes advancing nondestructive examination (NDE) techniques for off-line and on-line in-situ cable condition monitoring. In 2022, PNNL evaluated SSTDR for detection and characterization of a number of cable anomalies (Glass et al. 2022). The review included comparison of SSTDR to Frequency Domain Reflectometry (FDR) techniques which have enjoyed encouraging feedback and are starting to be used in nuclear power plants for periodic cable condition monitoring of cable systems as part of the plant’s overall cable aging management program. The FDR test introduces a broad-band chirp onto the cable at the cable end then listens for any reflection from a change of impedance along the cable caused by a damaged conductor or insulation, splices, contact with moisture, or other cable anomalies. The signal is captured in the frequency domain then transformed back to the time domain using an inverse Fourier transform (IFT). Based on the velocity of propagation, the impedance response signal is plotted against distance along the cable. Peak locations along the X-axis indicate the distance along the cable where a portion of the signal has been reflected back to the instrument as a result of a cable anomaly. The FDR test is considered the gold standard of reflectometry however it does require the cable to be de-energized to perform the test. The LIVEWIRE commercial SSTDR produces a similar plot to the FDR however all processing is in the time domain. A pseudo-random noise code (PN code) is input onto the cable conductor and the instrument listens for any reflected response from cable anomalies. The SSTDR processes the signal as an autocorrelation comparing the input PN code to any reflected signal detected. The autocorrelation analysis for thermal aging, water and water ingress detection, ground fault and phase-to-phase fault detection at various locations along the cable and with the cable attached and detached from a motor load, and on both energized and un-energized conditions were performed. These results were contrasted to Frequency Domain Reflectometry (FDR) measurements of the un-energized cable. Results were encouraging but indicated more work was warranted – particularly with the SSTDR, it seemed that the insulation damage would likely be better evaluated with multiple bandwidth cable tests particularly including larger bandwidths than were possible with the current commercial instrument. The commercial instrument’s bandwidth was set at 6, 12, 24, and 48MHz but note that SSTDR and FDR definitions of bandwidth trend similarly but are not the same. The FDR response could be more broadly adjusted, and the bandwidth of 100 to 500 MHz produced the best responses. FDR responses to anomalies were clearer than SSTDR responses and indications were that a broader bandwidth SSTDR may lead to improved SSTDR detection capability. This project used a laboratory instrument based SSTDR (primarily using an Arbitrary Waveform Generator (AWG) and a digital oscilloscope plus Python in-house software) that allowed software adjustment of the SSTDR bandwidth, window functions applied to the exciting Pseudo-random Noise (PN) code plus and other aspects of the SSTDR signal processing. Hereafter, this will be referred to as the PNNL SSTDR. Evaluating specific performance of the PNNL SSTDR is left to a separate report. This report documents hardware and software development to produce the SSTDR cable test system.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2014

Inverse Sensitivity/Uncertainty Methods Development for Nuclear Fuel Cycle Applications

The Standardized Computer Analyses for Licensing Evaluation (SCALE) software package developed at the Oak Ridge National Laboratory includes codes that propagate uncertainties available in the nuclear data libraries to compute uncertainties in nuclear application performance parameters (responses). We report on our recently commenced eorts to extend this capability to develop an inverse sen- sitivity/uncertainty (IS/U) methodology that identies the improvements in nuclear data that are needed to compute application responses within prescribed tolerances, while minimizing the cost of such data improvements. We report on our progress to date and present a simple test case for our method. Our methodology is directly applicable to thermal and intermediate neutron energy systems because it addresses the implicit neutron resonance self-shielding eects that are essential to accurate modeling of thermal and intermediate systems. This methodology is likely to increase the eciency of nuclear data eorts.

Arbanas, Goran↗

DOE OSTI2021

Virtual Framework for Development and Testing of Federation Software Stack

Softwarization of networked infrastructures combined with containerization of codes promises unprecedented computing capabilities distributed across the federations of computing systems and physical instruments. The development and testing of a software stack that implements these capabilities over an expensive physical production infrastructure is not cost-effective, and in the early stages, may potentially cause service disruptions. To address these aspects, we develop the Virtual Federated Science Instrument Environment (VFSIE), a digital twin of the physical infrastructure that emulates a multi-site federation. Each federated site is emulated using containers and virtual hosts that are connected over local-area networks, and the sites, in turn, are connected over an emulated wide-area network. We describe the framework design and implementation details. We also illustrate its application by emulating a federation of four laboratories that use Jupyter Notebook for computations and the EPICS software system for instrument control.

Al Najjar, Anees↗

DOE OSTI2017

Solutions for Digital Video Transmission Technology Final Report CRADA No. TC02068.0

This Project aimed at development of software for seismic data processing based on the Geotool code developed by the American company Multimax., Inc. The Geotool code was written in early 90-es for the UNIX platform. Under Project# 2821, functions of the old Geotool code were transferred into a commercial version for the Microsoft XP and Vista platform with addition of new capabilities on visualization and data processing. The developed new version of the Geotool+ was implemented using the up-to-date tool Microsoft Visual Studio 2005 and uses capabilities of the .NET platform. C++ was selected as the main programming language for the Geotool+. The two-year Project was extended by six months and funding levels increased from 600,000 to $670,000. All tasks were successfully completed and all deliverables were met for the project even though both the industrial partner and LLNL principal investigator left the project before its final report.

58 GEOSCIENCES↗