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DOE OSTI2024

ML based control systems for nuclear physics experiments

The Experimental Physics Software and Computing Infrastructure (EPSCI) group at Jefferson Lab is leading the use of machine learning (ML) to enhance control systems in nuclear physics experiments. Collaborating closely with domain experts and data scientists, we have developed an ML-based control system that uses a Gaussian process to dynamically adjust the high voltage of the GlueX Central Drift Chamber. This results in stable detector performance by adapting to environmental changes, thereby reducing the offline calibration effort. Furthermore, we are developing ML-driven systems for optimizing the polarization of photon beams and polarized cryotargets. These systems will maintain the optimal microwave frequency in cryogenic targets and make real-time adjustments to diamond radiators for polarized photon sources, tasks traditionally handled by human operators. By automating these functions, we aim to optimize the polarization, reduce downtime, and minimize human error. This talk will highlight the development of reliable ML-based control systems and the policies to ensure they are both effective and trustworthy.

Jeske, Torri↗
DOE OSTI2021

Vind: A Blockchain-Enabled Supply Chain Provenance Framework for Energy Delivery Systems

Enterprise-level energy delivery systems (EDSs) depend on different software or hardware vendors to achieve operational efficiency. Critical components of these systems are typically manufactured and integrated by overseas suppliers, which expands the attack surface to adversaries with additional opportunities to infiltrate into EDSs. Due to this reason, the risk management of the EDS supply chain is crucial to ensure that we are knowledgeable about the vulnerabilities in software and hardware components that comprise any critical part, quantifiable risk metrics to assess the severity and exploitability of the attack, and provide remediation solutions that can influence a prioritized mitigation plan. There is a need to realize cyber supply chain risk management for industrial control systems’ hardware, software, and computing and networking services associated with bulk electric system (BES) operations. This article proposes a blockchain-based cyber supply chain provenance platform (“Vind”) for EDSs to realize data provenance in a cyber supply chain ecosystem.

Bandara, Eranga↗
DOE OSTI2025

The DUNE Science Program

The international collaboration designing and constructing the Deep Underground Neutrino Experiment (DUNE) at the Long-Baseline Neutrino Facility (LBNF) has developed a two-phase strategy for the implementation of this leading-edge, large-scale science project. The 2023 report of the US Particle Physics Project Prioritization Panel (P5) reaffirmed this vision and strongly endorsed DUNE Phase I and Phase II, as did the previous European Strategy for Particle Physics. The construction of DUNE Phase I is well underway. DUNE Phase II consists of a third and fourth far detector module, an upgraded near detector complex, and an enhanced > 2 MW beam. The fourth FD module is conceived as a 'Module of Opportunity', aimed at supporting the core DUNE science program while also expanding the physics opportunities with more advanced technologies. The DUNE collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This submission to the 'Neutrinos and cosmic messengers', 'BSM physics' and 'Dark matter and dark sector' streams focuses on the physics program of DUNE. Additional inputs related to DUNE detector technologies and R&D, DUNE software and computing, and European contributions to Fermilab accelerator upgrades and facilities for the DUNE experiment, are also being submitted to other streams.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The DUNE Phase II Detectors

The international collaboration designing and constructing the Deep Underground Neutrino Experiment (DUNE) at the Long-Baseline Neutrino Facility (LBNF) has developed a two-phase strategy for the implementation of this leading-edge, large-scale science project. The 2023 report of the US Particle Physics Project Prioritization Panel (P5) reaffirmed this vision and strongly endorsed DUNE Phase I and Phase II, as did the previous European Strategy for Particle Physics. The construction of DUNE Phase I is well underway. DUNE Phase II consists of a third and fourth far detector module, an upgraded near detector complex, and an enhanced > 2 MW beam. The fourth FD module is conceived as a 'Module of Opportunity', aimed at supporting the core DUNE science program while also expanding the physics opportunities with more advanced technologies. The DUNE collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This submission to the 'Detector instrumentation' stream focuses on technologies and R&D for the DUNE Phase II detectors. Additional inputs related to the DUNE science program, DUNE software and computing, and European contributions to Fermilab accelerator upgrades and facilities for the DUNE experiment, are also being submitted to other streams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

European Contributions to Fermilab Accelerator Upgrades and Facilities for the DUNE Experiment

The Proton Improvement Plan (PIP-II) to the FNAL accelerator chain and the Long-Baseline Neutrino Facility (LBNF) will provide the world's most intense neutrino beam to the Deep Underground Neutrino Experiment (DUNE) enabling a wide-ranging physics program. This document outlines the significant contributions made by European national laboratories and institutes towards realizing the first phase of the project with a 1.2 MW neutrino beam. Construction of this first phase is well underway. For DUNE Phase II, this will be closely followed by an upgrade of the beam power to > 2 MW, for which the European groups again have a key role and which will require the continued support of the European community for machine aspects of neutrino physics. Beyond the neutrino beam aspects, LBNF is also responsible for providing unique infrastructure to install and operate the DUNE neutrino detectors at FNAL and at the Sanford Underground Research Facility (SURF). The cryostats for the first two Liquid Argon Time Projection Chamber detector modules at SURF, a contribution of CERN to LBNF, are central to the success of the ongoing execution of DUNE Phase I. Likewise, successful and timely procurement of cryostats for two additional detector modules at SURF will be critical to the success of DUNE Phase II and the overall physics program. The DUNE Collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This paper is being submitted to the 'Accelerator technologies' and 'Projects and Large Experiments' streams. Additional inputs related to the DUNE science program, DUNE detector technologies and R&D, and DUNE software and computing, are also being submitted to other streams.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

IRIS-HEP Strategic Plan for the Next Phase of Software Upgrades for HL-LHC Physics

The quest to understand the fundamental building blocks of nature and their interactions is one of the oldest and most ambitious of human scientific endeavors. CERN's Large Hadron Collider (LHC) represents a huge step forward in this quest. The discovery of the Higgs boson, the observation of exceedingly rare decays of $B$ mesons, and stringent constraints on many viable theories of physics beyond the Standard Model (SM) demonstrate the great scientific value of the LHC physics program. The next phase of this global scientific project will be the High-Luminosity LHC (HL-LHC) which will collect data starting circa 2029 and continue through the 2030s. The primary science goal is to search for physics beyond the SM and, should it be discovered, to study its implications. In the HL-LHC era, the ATLAS and CMS experiments will record around 100 times as many collisions as were used to discover the Higgs boson (and at twice the energy). Both NSF and DOE are making large detector upgrade investments so the HL-LHC can operate in this high-rate environment. Similar investment in software R&D for acquiring, managing, processing and analyzing HL-LHC data is critical to maximize the return-on-investment in the upgraded accelerator and detectors. This report presents a strategic plan for a possible second 5-year funded phase (2023 through 2028) for the Institute for Research and Innovation in Software for High Energy Physics (IRIS-HEP) which will close remaining software and computing gaps to deliver HL-LHC science.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Demonstration and Automation of Reflected Target Optical Measurement for Heliostats

Accurate optical surfaces are a primary driver of concentrated solar power plant performance. Errors in pointing and tracking mirrors, the canting of individual mirror facets, and the surface slope of the mirror itself can be caused by errors during assembly, transportation, wind loading, gravity, and many other sources. The tools that exist to measure these error sources today largely rely on fringe deflectometry (SOFAST, QDec, others), or photogrammetry with targets attached to the mirror surface. Since 2022, NREL has been developing a measurement method called the Reflected Target Non-intrusive Assessment (ReTNA) system. This system differs from most established methods in that we perform deflectometry with a pattern of coded targets, identified in space with photogrammetry. Reflected target systems have several advantages over traditional fringe deflectometry systems. Firstly, they can be operated in bright or ambient lighting, a challenge for fringe systems that use a projector and screen. Reflected target systems also can use a much lighter and less expensive target than projector-based systems. Lastly, 2D slope measurement can be solved from a single image, which leads to several advantages for accommodating faster measurements and smaller sized targets. These advantages make ReTNA particularly well-suited for applications where there are space or lighting constraints, like performing heliostat quality assurance on an assembly line. It's also useful when a lightweight, flexible system is needed, like for heliostat developers to quickly measure a new heliostat design at different orientations, to observe gravitational effects on the mirror surface shape. In the last year, significant improvements were made to this tool to make it more useful for these applications. These improvements were focused around validation of the ReTNA measurement system, and automation of the setup and measurement process. First, we present an improved ReTNA layout, for use on the heliostat assembly line. Next, we detail the various changes to the ReTNA software and computer vision methods to automate data collection in this new setup, and lessons learned from this process. The goal with this new setup is to perform a full heliostat surface characterization without removing the mirror from the assembly line. Lastly, we share results from several ReTNA validation studies undertaken over the last year. These include repeated ReTNA measurement on demonstration mirror facets, comparisons with other optical measurement tools, and some studies aimed at quantifying the uncertainty of ReTNA measurement under various constraints (mirror-target spacing, camera resolution, etc.). These results are compared with 2024 HelioCon performance targets, and our planned next steps for the ReTNA measurement system are presented.

CSP↗
DOE OSTI2020

Implementing Software Resiliency in HPX for Extreme Scale Computing

The DOE Office of Science Exascale Computing Project (ECP) outlines the next milestones in the supercomputing domain. The target computing systems under the project will deliver 10x performance while keeping the power budget under 30 megawatts. With such large machines, the need to make applications resilient has become paramount. The benefits of adding resiliency to mission critical and scientific applications, includes the reduced cost of restarting the failed simulation both in terms of time and power. Most of the current implementation of resiliency at the software level makes use of a Coordinated Checkpoint and Restart (C/R). This technique of resiliency generates a consistent global snapshot, also called a checkpoint. Generating snapshots involves global communication and coordination and is achieved by synchronizing all running processes. The generated checkpoint is then stored in some form of persistent storage. On failure detection, the runtime initiates a global rollback to the most recent previously saved checkpoint. This involves aborting all running processes, rolling them back to the previous state and restarting them.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Computational Modeling of a 3D Printed Recuperator and Subsequent Experimental Loop for Supercritical Carbon Dioxide Cycles

Oak Ridge National Laboratory (ORNL), in collaboration with mechanical-thermal energy storage (mTES) provider EarthEn, a US Department of Energy (DOE) Lab-Embedded Entrepreneurship Program (LEEP) recipient at ORNL’s Innovation Crossroads 2023, is utilizing a state-of-the-art patented 3D printing technique to design an additively manufactured (AM) supercritical CO2 (sCO2) recuperator (REC) for EarthEn’s charge/discharge cycle. The AM REC will be printed at ORNL’s Manufacturing Demonstration Facility using Inconel Alloy 718 and tested on a closed-loop, ∼100 kW scale experimental facility that is under construction. The testing will compare the printed design against a commercial-off-the-shelf Printed Circuit Heat Exchanger (PCHE) REC. The design of the sCO2 facility is guided by a Modelica-based system model which is primarily dependent on the open-source TRANSFORM library developed at ORNL and uses the open-source CoolProp library for thermophysical properties of sCO2 via the External Media library. It is envisioned that an iterative process will be followed between the physical loop and the system model wherein the initial experimental data will be used to tune the model, which in turn will be used to guide future loop operation. Simultaneously, the AM REC is being designed using computer-aided design models, and it is also being analyzed for hydraulic and thermomechanical response using commercial computational fluid dynamics software, Simcenter STAR-CCM+, on highperformance computing resources.1

See, Nate [ORNL] (ORCID:0000000178581202)↗
DOE OSTI2022

Collaborative Computing Support for Analysis Facilities Exploiting Software as Infrastructure Techniques

Prior to the public release of Kubernetes it was difficult to conduct joint development of elaborate analysis facilities due to the highly non-homogeneous nature of hardware and network topology across compute facilities. However, since the advent of systems like Kubernetes and OpenShift, which provide declarative interfaces for building fault-tolerant and self-healing deployments of networked software, it is possible for multiple institutes to collaborate more effectively since resource details are abstracted away through various forms of hardware and software virtualization. In this whitepaper we will outline the development of two analysis facilities: "Coffea-casa" at University of Nebraska Lincoln and the "Elastic Analysis Facility" at Fermilab, and how utilizing platform abstraction has improved the development of common software for each of these facilities, and future development plans made possible by this methodology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Software engineering to sustain a high-performance computing scientific application: QMCPACK

We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum MonteCarlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion ofcontinuous integration (CI) targeting CPU, using GitHub Actions runners, and graphics processing units (GPU) in pre-exascalesystems, using self-hosted hardware; (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Dockercontainers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, sustainable maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the sustainability of community HPC codes and scientific discovery at scale.

Godoy, William↗
DOE OSTI2024

WETO Software Stack Best Practices

Wind energy researchers typically share one key characteristic: a passion for increasing wind energy in the global energy mix. The U.S. Department of Energy (DOE) supports this mission in a number of ways including allocating funding directly to various aspects of wind energy research through the Office of Energy Efficiency and Renewable Energy (EERE) via the Wind Energy Technologies Office (WETO). While the traditional output of research is academic publication, software development efforts are increasingly a major focus. Software tools in the research environment allow researchers to describe an idea and quickly increase the scope and scale as they study it further. As a product of research, these tools represent a direct pipeline from researcher to industry practitioners since they are the implementation of ideas described in academic publications. Given this vital role in wind energy research and commercial development, the broad research software portfolio supported by WETO must maintain a minimum level of quality to support the wind energy field in the growing transition to renewable energy. This report outlines a series o f best practices to be adopted by all WETO-supported software projects, as well as expectations that the communities interacting with these projects should have of the developers and tools themselves. Wind energy research software has a unique standing in the field of scientific software. The stakeholders are varied with a subset being: (1) DOE EERE leadership, (2) DOE WETO leadership and program managers, (3) National lab leadership, (4) Associated project principle investigators, (5) Research software engineers, (6) Wind energy researchers in academia (including graduate students, post docs, and national lab staff), (7) Industry researchers and practitioners, (8) Commercial software developers, and (9) The general public interested in wind energy. These software are typically the end-user of other generic software libraries, so the funding cycles are often tied to applied research rather than the development of the software itself. Since the developers are also wind energy researchers, these tools are typically designed in a way that closely resembles the application in which they're used. Additionally, the expertise and incentives for the developers have a high variability, and often neither are aligned with software engineering or computer science. Given the unique environment in which wind energy research software is produced and consumed, it is critical for model owners to understand the context of their software. A framework for developing this understanding is to answer the following questions of a given software project: What is it's purpose? What is its role in the field of wind energy? What is the profile of the expected users? For how long will it be relevant? What is the expected impact? These questions allow model owners to identify the appropriate methods for the design, development, and long term maintenance of their software. Additionally, the answer provide context for future planners to understand why particular decisions were made and discern the consequences of changing course. The information is aggregated from experience within WETO-supported software development groups as well as external organizations and efforts to define the craft of research software engineering. These best practices aim to make the collaborative development process efficient and effective while improving the model understanding across stakeholders. Additionally, the general adoption of a common framework for software quality ensures that the end users of WETO software can trust these tools and accurately understand the risks to workflow integration.

17 WIND ENERGY↗
DOE OSTI2021

PCalc User's Manual

PCalc is a software tool that computes travel-time predictions, ray path geometry and model queries. This software has a rich set of features, including the ability to use custom 3D velocity models to compute predictions using a variety of geometries. The PCalc software is especially useful for research related to seismic monitoring applications.

58 GEOSCIENCES↗
DOE OSTI2024

Numerical simulation projects in micromagnetics with Jupyter

We report a case study where an existing materials science course was modified to include numerical simulation projects on the micromagnetic behavior of materials. The Ubermag micromagnetic simulation software package is used in order to solve problems computationally. The simulation software is controlled through the Python code in Jupyter notebooks. Our experience is that the self-paced problem-solving nature of the project work can facilitate a better in-depth exploration of the course contents. We discuss which aspects of the Ubermag and the project Jupyter ecosystem have been beneficial for the students' learning experience and which could be transferred to similar teaching activities in other subject areas.

97 MATHEMATICS AND COMPUTING↗