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DOE OSTI2025

Exascale workflow applications and middleware: An ExaWorks retrospective

Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. However, these software combinations and integrations are difficult to achieve due to the challenges of coordinating and deploying heterogeneous software components on diverse and massive platforms. Here, we present the ExaWorks project, which addresses many of these challenges. We developed a workflow Software Development Toolkit (SDK), a curated collection of workflow technologies that can be composed and interoperated through a common interface, engineered following current best practices, and specifically designed to work on HPC platforms. ExaWorks also developed PSI/J, a job management abstraction API, to simplify the construction of portable software components and applications that can be used over various HPC schedulers. The PSI/J API is a minimal interface for submitting and monitoring jobs and their execution state across multiple and commonly used HPC schedulers. We also describe several leading and innovative workflow examples of ExaWorks tools used on DOE leadership platforms. Furthermore, we discuss how our project is working with the workflow community, large computing facilities, and HPC platform vendors to address the requirements of workflows sustainably at the exascale.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Development and performance evaluation of a novel γ-γ coincidence analysis software

Processing of large amounts of data from a γ-γ coincidence system is a practical challenge in trace-level radionuclide measurements. Given the benefits and growing number of multidimensional gamma spectrometers worldwide, this is a major restriction in wide-spread applicability of coincidence techniques. This study demonstrates a novel γ-γ coincidence analysis software developed at Pacific Northwest National Laboratory, USA. The software utilizes advanced search techniques and Python libraries to readily identify coincidence signatures in the large data. Further, using both synthetic and experimental data, the study uncovers various strategies/libraries employed during software’s development. This work aims to provide a reference document in handling large data routinely encountered in trace-level measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Sierra/SD – Verification Test Manual – 5.22

Verification and validation (V&V) of scientific computing programs are important at Sandia National Labs due to the expanding role of computational simulation in managing the United States nuclear stockpile. The complexities of structural response calculations used to analyze physical problems, the varieties of codes applied to the calculations, and the importance of accurate predictions when assessing field conditions demand confidence in the consistency and accuracy of computer codes. Confidence in the accuracy of the predictions arising from computer simulations must ultimately be gained through verification and validation. The Sierra salinas structural dynamics analysis code, Sierra/SD, is used at the DOE Laboratories, and in several DOD projects. The roles of Sierra/SD in the qualification of weapon systems and components for normal and hostile environments throughout the Stockpile-to-Target Sequence include to, • Redesign weapon components. • Certify weapon components and systems for target environments such as hypersonic vehicles. • Certify that components will survive the thermal mechanical shock loads associated with hostile environments. • Evaluate current stockpile issues, including issues associated with uncertainty quantification. • Address many other problems that are encountered in stockpile management. The Sierra/SD verification plan is described, and an evolving set of key verification tests are described in detail. The verification tests ensure the correctness of the mathematics and numerical algorithms associated with functionality describing engineering phenomena. Development is in accordance with a set of tailored Software Quality Engineering (SQE) practices. SQE practices guide the overall verification and validation effort.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A simplified approach for creep damage and remaining life calculation for materials surveillance in advanced reactors

High temperature reactor materials will experience a combination of mechanical degradation caused by creep and fatigue and environmental degradation caused by neutron irradiation and, in some cases, exposure to corrosive coolants. A materials surveillance program is one option for ensuring the safe, reliable operation of key reactor components under these conditions. Such a program would monitor the degradation in key material properties over time, using this data to predict how changes in the material properties affect components performance. This could then be used to make plant operational decisions and support eventual plant license extensions. Past work de-scribes such a material surveillance program based on passively actuated mechanical test articles that impose creep-fatigue type loading on test materials driven only by changes in temperature, for example those experienced by components under standard operating cycles. This report focuses on two aspects of the proposed material surveillance program: how to design the test articles to mimic the mechanical response of the corresponding component and how to use ex-situ test data to deter-mine the amount of damaged experienced by the test article (and hence the corresponding compo-nent) in service. Specifically, this report derives and validated simplified methods for both tasks, replacing earlier, more complicated approaches based on simulating the test article response and finding the best specimen design or current damage via complex numerical optimization. The sim-plified methods for each task developed here can be implemented in spreadsheet software and are simple enough for practical use in future operating plants. This report derives the methods (one for sizing and two options for damage inference), verifies the simplified approaches versus more so-phisticated methods, and compares the results of applying the simplified methods to previous re-sults using the complex numerical optimization approach. The report also provides a worked sam-pled problem applying the simplified techniques to a realistic high temperature reactor component.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Developing a Supply Chain Security Program

Amid growing concerns over foreign manufacturing for components and devices deployed in critical energy infrastructure, this research from the national labs will highlight best practices for developing and maintaining a supply chain security program. Tools for asset inventory, tips for developing and maintaining software- and hardware-bills-of-materials (SBOMs and HBOMs), recommended contractual language for vendor agreements, and identification of responsibilities will be shared. We discuss the one-time requirements to enable a successful supply chain security program and the best ways to operationalize this program for maximum impact, including development of robust practices for vulnerability tracking, patch management, and workarounds, with understanding of the reliability and uptime requirements for utilities. The recommendations shared are based on a cyber-informed engineering approach to identification of high-consequence impacts and the engineering controls related to supply chain management that can best mitigate these impacts. This approach allows for prioritization of resources. Additionally, we highlight relative up-front and ongoing costs associated with recommended controls. Viewers will leave with an understanding what a supply chain security program is, and what steps, prioritized for resource-constrained organizations, can build a robust program.

14 SOLAR ENERGY↗

DOE OSTI2022

SoK: A Framework for and Analysis of Software Bill of Materials Tools

Modern software development has gradually become more complex, leveraging available open-source software and third party components. This practice has raised questions about the provenance, licensing, versioning and compliance of reused code and its dependencies. Furthermore, it is par ticularly important to review such code fragments and third party components for known-vulnerabilities before they are included in a software product. A Software Bill of Materials (SBoM) is a mechanism to achieve such an analysis, provid ing transparency and visibility into a software product to both the software developer and its respective consumer. An SBoM lists information and details about all the elements constituting a piece of software and can, therefore, be used to evaluate associated security risk. While the concept of SBoMs is growing in popularity, it is still fairly new to many organizations, causing them to potentially struggle with pro ducing and processing SBoMs and limiting their widespread adoption. In this work, we delve into the area of SBoMs and present the state-of-the-art SBoM tools, creating a framework for analysis and categorizing them based on a diverse set of features and functionalities. We are the first to provide a detailed analysis of 83 open-source SBoM tools along with a perspective on how a potential SBoM user can select a tool based on their specific requirements. Our work aims to help promote understanding of this domain, thereby encouraging and furthering its overall adoption. We additionally seek to pave a path for future work in this area by providing recommendations to tool developers and users, researchers, and standardizing organizations.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Quantitative insights for diagnosing performance bottlenecks in lithium–sulfur batteries

Lithium–sulfur (Li–S) batteries hold significant promise for electric vehicles and aviation due to their high energy density and cost-effectiveness. However, understanding the root causes of performance degradation remains a formidable challenge, as the interplay of multiple factors obscures key failure mechanisms. A major limitation has been the inability to quantify soluble sulfur species within practical detection limits accurately and to correlate electrochemical processes with associated physical inventory changes. Here, we introduce the high-performance liquid chromatography-ultraviolet spectroscopy and gas chromatography sequential characterization (HUGS) toolkit, capable of precisely quantifying seven distinct sulfur and polysulfide species at concentrations as low as 40 ppb. HUGS has been successfully applied to practical coin and pouch cells without requiring cell modification. Furthermore, our self-developed software, Dr HUGS, enhanced the data analysis speed by over 30 times, enabling multi-source data integration and delivering comprehensive analysis results within minutes. Using HUGS, we identify significant capacity losses from inactive lithium and sulfur during initial cycles and sulfide-rich solid–electrolyte interphase (SEI) formation on the anode during later cycles. Notably, our findings reveal that soluble polysulfides have minimal contributions to capacity loss, challenging long-standing assumptions. Moreover, HUGS demonstrates that constant-pressure setups in Li–S pouch cells improve compositional uniformity compared to constant-gap configurations. For sulfurized polyacrylonitrile (SPAN) cathodes, unique issues such as non-sulfide SEI formation and lithium pulverization are observed, which can be mitigated through localized high-concentration electrolytes to enhance lithium inventory retention. By enabling precise quantification of critical inventory components, HUGS provides transformative insights into failure mechanisms across various electrolytes and cathode chemistries, guiding rational design strategies for next-generation energy storage systems.

25 ENERGY STORAGE↗

DOE OSTI2022

Aerosol-Based Sealant for Air Ducts Technology

Aerosol-based sealant can be used to seal air duct leaks. This is done by pressurizing the ducts and injecting the spray sealant. This technology can be used to seal small (up to ½-inch diameter) and inaccessible duct leaks hidden in wall, ceiling, and floor cavities (Ternes and Hwang2001). The aerosol sealant itself is a nontoxic vinyl polymer (Kallett et al. 2000). The technology is a proprietary duct-sealing method developed jointly by the U.S. government and Aeroseal, the company that holds an exclusive license to use the technology (Ternes and Hwang 2001). Specifically, Lawrence Berkeley National Laboratory developed the aerosol-spray technology with funding from the U.S. Department of Energy (DOE), the U.S. Environmental Protection Agency, and others while Aeroseal developed the current version of the equipment and software to apply the technology in practice (Ternes and Hwang 2001).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Introducing PRIMRE’s MRE Software Knowledge Hub

This paper focuses on the role of the Marine Renewable Energy (MRE) Software Knowledge Hub on the Portal and Repository for Information on Marine Renewable Energy (PRIMRE). The MRE Software Knowledge Hub provides online services for MRE software users and developers, and seeks to develop assessments and recommendations for improving MRE software in the future. Online software discovery platforms, known as the Code Hub and the Code Catalog, are provided. The Code Hub is a collection of open-source MRE software that includes a landing page with search functionality, linked to files hosted on the MRE Code Hub GitHub organization. The Code Catalog is a searchable online platform for discovery of useful (open-source or commercial) software packages, tools, codes, and other software products. To gather information about the existing MRE software landscape, a software survey is being performed, the preliminary results of which are presented herein. Initially, the data collected in the MRE software survey will be used to populate the MRE Software knowledge hub on PRIMRE, and future work will use data from the survey to perform a gap analysis and develop a vision for future software development. Additionally, as one of PRIMRE’s roles is to support development of MRE software within project partners, a silo of knowledge relating to best practices has been gathered.

marine, energy, open source software, MHKiT, MRE C↗

DOE OSTI2025

Software Quality Assurance for the MOOSE-Based Open-Source Multiphysics Code Cardinal - An Expanded CI Testing Suite

Cardinal is a wrapping of the GPU-oriented spectral element Computational Fluid Dynamics (CFD) code NekRS and the Monte Carlo particle transport code OpenMC within the Multiphysics Object-Oriented Simulation Environment (MOOSE). Cardinal provides high-resolution thermal-hydraulics and/or radiation transport feedback to MOOSE multiphysics simulations. Multiphysics feedback is implemented in a geometry-agnostic manner which eliminates the need for rigid one-to-one mappings. A generic data transfer implementation also allows NekRS and OpenMC to couple to any MOOSE application, enabling a broad set of multiphysics capabilities. Cardinal simulations can also leverage combinations of MPI, OpenMP, and GPU resources. Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on developing, enhancing and, maintaining Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework and SQA program. To facilitate compliance with SQA standards, the Cardinal SQA Program has been initiated during Fiscal Year 2023 (FY23). During the development of the Cardinal SQA Program, multiple gaps have been identified. These gaps are primarily related to model verification and code pedigree as they relate to the use of Cardinal as a safety analysis tool. These gaps have been captured in a report published in 2023. A second report highlighted the progress made during Fiscal Year 2024 (FY24) and described Argonne’s effort to document and integrate software verification within Cardinal’s software development process. This report documents a snapshot of the verification test cases currently available for Cardinal and NekRS in their assimilation into a Continuous Integration (CI) platform. Following the CI practice permits the integrating of source code changes frequently and ensuring that the integrated codebase clears the verification testing for the software. It should be noted that the SQA program itself, including the program plans, procedures, configuration management, and testing strategies, need to be developed in a future step of this task.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

ExaWorks software development kit: a robust and scalable collection of interoperable workflows technologies

Scientific discovery increasingly requires executing heterogeneous scientific workflows on high-performance computing (HPC) platforms. Heterogeneous workflows contain different types of tasks (e.g., simulation, analysis, and learning) that need to be mapped, scheduled, and launched on different computing. That requires a software stack that enables users to code their workflows and automate resource management and workflow execution. Currently, there are many workflow technologies with diverse levels of robustness and capabilities, and users face difficult choices of software that can effectively and efficiently support their use cases on HPC machines, especially when considering the latest exascale platforms. We contributed to addressing this issue by developing the ExaWorks Software Development Kit (SDK). The SDK is a curated collection of workflow technologies engineered following current best practices and specifically designed to work on HPC platforms. We present our experience with (1) curating those technologies, (2) integrating them to provide users with new capabilities, (3) developing a continuous integration platform to test the SDK on DOE HPC platforms, (4) designing a dashboard to publish the results of those tests, and (5) devising an innovative documentation platform to help users to use those technologies. Our experience details the requirements and the best practices needed to curate workflow technologies, and it also serves as a blueprint for the capabilities and services that DOE will have to offer to support a variety of scientific heterogeneous workflows on the newly available exascale HPC platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Experiences Readying Applications for Exascale

The advent of Exascale computing invites an assessment of existing best practices for developing application readiness on the world's largest supercomputers. This work details observations from the last four years in preparing scientific applications to run on the Oak Ridge Leadership Computing Facility's (OLCF) Frontier system. This paper addresses a range of topics in software including programmability, tuning, and portability considerations that are key to moving applications from existing systems to future installations. A set of representative workloads provides case studies for general system and software testing. We evaluate the use of early access systems for development across several generations of hardware. Finally, we discuss how best practices were identified and disseminated to the community through a wide range of activities including user-guides and trainings. We conclude with recommendations for ensuring application readiness on future leadership computing systems.

exascale↗

DOE OSTI2023

Experiences readying applications for Exascale

Gottiparthi, Kalyan↗

DOE OSTI2025

Fluid modeling of low-temperature plasmas

Fluid models are essential for understanding and predicting low-temperature plasma (LTP) behavior in various scientific and industrial settings. This paper provides an introductory tutorial on fluid modeling of LTPs, covering model formulation, implementation, and computational simulations. The tutorial focuses on five main components of the formulation of LTP fluid models: fluid flow, energy, chemistry, electromagnetism, and material properties, as well as in essential aspects of model implementations, including multiscale phenomena, multiphysics coupling, and numerical convergence. Designed for students and early-career researchers, this work offers a practical foundation for developing and using fluid models, from in-house computational codes to commercial software, bridging fundamental theory with real-world applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Git and Software Tools for CTS

This presentation will provide an overview of the progress made helping the EDX4CCS, SMART, and NRAP projects virtualize their CO2 Transport and Storage software tools to boost their stakeholder availability through the DisCO2ver platform. This presentation will also cover helpful software development tools with a focus on researchers and developers who have not had formal training or many years of experience in software engineering best practices.

Zaengle, Dakota↗

DOE OSTI2021

Supporting cost-effective watershed management strategies for Chesapeake Bay using a modeling and optimization framework

Extensive efforts to adaptively manage nutrient pollution rely on Chesapeake Bay Program’s (Phase 6) Watershed Model, called Chesapeake Assessment Scenario Tool (CAST), which helps decision-makers plan and track implementation of Best Management Practices (BMPs). We describe mathematical characteristics of CAST and develop a constrained nonlinear BMP-subset model, software, and visualization framework. This represents the first publicly available optimization framework for exploring least-cost strategies of pollutant load control for the United States’ largest estuary. The optimization identifies implementation options for a BMP subset modeled with load reduction effectiveness factors, and the web interface facilitates interactive exploration of >30,000 solutions organized by objective, nutrient control level, and for ~200 counties. We assess framework performance and demonstrate modeled cost improvements when comparing optimization-suggested proposals with proposals inspired by jurisdiction plans. Stakeholder feedback highlights the framework’s current utility for investigating cost-effective tradeoffs and its usefulness as a foundation for future analysis of restoration strategies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

CONTROL AND DATA ACQUISITION IN A CYBER-PHYSICAL MIDSTREAM TESTBED

This thesis presents the development of a laboratory-scale cyber–physical midstream pipeline testbed designed to address this gap and support research in industrial control systems security. The platform integrates pumps, valves, sensors, programmable logic controllers (PLCs), and a human–machine interface (HMI) to emulate the monitoring and control architecture of real pipeline operations. The physical process is implemented as a closed-loop liquid circulation system designed to replicate flow behavior characteristic of midstream pipeline infrastructure. The testbed enables real-time data acquisition of key process variables, including flow rate and pressure facilitating the generation of datasets representative of normal pipeline operation. A threat model encompassing common ICS attack vectors was developed, including sensor spoofing, command injection, false data injection, denial-of-service attacks, and relay manipulation. Multiple attack scenarios were implemented and evaluated to demonstrate how cyber intrusions targeting sensors, actuators, networks, and software propagate into measurable physical consequences in pipeline flow and pressure. The developed platform serves as a practical, cost-effective environment for experimentation, education, and future cybersecurity research in midstream pipeline systems.

42 ENGINEERING↗

DOE OSTI2023

Challenges and Strategies for Testing Automation Practices at Sandia National Laboratories

Sandia National Laboratories is a premier United States national security laboratory which develops science-based technologies in areas such as nuclear deterrence, energy production, and climate change. Computing plays a key role in its diverse missions, and within that environment, Research Software Engineers (RSEs) and other scientific software developers utilize testing automation to ensure quality and maintainability of their work. We conducted a Participatory Action Research study to explore the challenges and strategies for testing automation through the lens of academic literature. Through the experiences collected and comparison with open literature, we identify these challenges in testing automation and then present strategies for mitigation grounded in evidence-based practice and experience reports that other, similar institutions can assess for their automation needs.

97 MATHEMATICS AND COMPUTING↗