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At least 307 records · Page 17

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗

PETSc/TAO Users Manual (Rev. 3.20)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

Multi-Rigor Agile Verification and Rapid Prototyping for Formally Verified Software

We propose a novel approach to developing formally verified systems through Multi-rigor Agile Verification. Multi-rigor Agile Verification is rooted in the hypothesis of Rigor Independence, that a system’s specification and verification architecture depend primarily on the system requirements to be verified, and they depend very little on the rigor level of the methods used to verify those requirements. Due to its iterative nature, Multi-rigor Agile Verification promises to mitigate many of the high upfront design costs experienced by formally verified systems and to deliver a better-architected, and thus better-trusted, system in the end. We then discuss the tooling needed to perform Multi-rigor Agile Verification and go in depth to build one of those tools, which directly generates executable prototype code from declarative formal specifications using the Maude rewrite-logic framework.

97 MATHEMATICS AND COMPUTING↗

Status of SPCA-ANL Software Development, Software Quality Assurance, and Application (FY2025)

SPCA-ANL is a simulation tool used to perform deterministic analyses of sodium spray and pool fires. Development of the SPCA-II (Spray Pool Combustion Analysis) code began in the mid- 1980s as part of the Clinch River Breeder Reactor (CRBR) Project. At that time, development of SPCA-II, which was led by Rockwell International, was focused on treatment of large-scale sodium spray, stream, and pool fires that were anticipated to be prototypic of the steam generator building cells in CRBR. Under more recent DOE NE programmatic activities, the SPCA-II code was recovered from existing literature and underwent minor modifications to generate a stable executable. This recovered version of the code was not formally released. As part of the Versatile Test Reactor (VTR) Project in the 2010s, the SPCA-II code underwent key modifications to improve stability, address modeling deficiencies, improve consistency between the code manual and software, and address numerous bugs. At this point, SPCA-II was renamed SPCA-ANL. Given that SPCA-II served as the original basis for SPCA-ANL, both codes share an integrated history. Following termination of the VTR Project, the DOE NE Fast Reactor Program resumed support of the software with the goal of building and maintaining software infrastructure that can enable commercial-grade dedication of SPCA-ANL by an end user. Version 1.0, the first external release of SPCA-ANL, was generated in June 2024. This report summarizes the development and maintenance activities completed for SPCAANL in FY2025. This year’s work was focused on improving quality and usability of the code. The provisional Software Quality Assurance (SQA) program has been established and was used to test the procedures for infrastructure improvements, code development, bug fixes, and code releases, as described in the following sections of this report. A code Version 1.0.1 was released in FY25, as described in Chapter 4.

97 MATHEMATICS AND COMPUTING↗

Exploring the MeV sky with a combined coded mask and Compton telescope: the Galactic Explorer with a Coded aperture mask Compton telescope (GECCO)

The sky at MeV energies is currently poorly explored. Here we present an innovative mission concept that builds upon the heritage of past and current missions improving the sensitivity and, very importantly, the angular resolution. This consists in combining a Compton telescope and a coded-mask telescope. We delineate the motivation for such a concept and we define the scientific goals for such a mission. The Galactic Explorer with a Coded Aperture Mask Compton Telescope (GECCO) is a novel concept for a next-generation telescope covering hard X-ray and soft gamma-ray energies. The potential and importance of this approach that bridges the observational gap in the MeV energy range are presented. With the unprecedented angular resolution of the coded mask telescope combined with the sensitive Compton telescope, a mission such as GECCO can disentangle the discrete sources from the truly diffuse emission. Individual Galactic and extragalactic sources are detected. This also allows to understand the gamma-ray Galactic center excess and the Fermi Bubbles, and to trace the low-energy cosmic rays, and their propagation in the Galaxy. Nuclear and annihilation lines are spatially and spectrally resolved from the continuum emission and from sources, addressing the role of low-energy cosmic rays in star formation and galaxy evolution, the origin of the 511 keV positron line, fundamental physics, and the chemical enrichment in the Galaxy. Such an instrument also detects explosive transient gamma-ray sources, which, in turn, enables identifying and studying the astrophysical objects that produce gravitational waves and neutrinos in a multi-messenger context. By looking at a poorly explored energy band it also allows discoveries of new astrophysical phenomena.

79 ASTRONOMY AND ASTROPHYSICS↗

Fusion RF Modeling Machine Learning (FusionML_RF) v1.0

FusionML_RF consists of multiple codes and trained machine learning (ML) models that perform low-cost output modeling from the Genray-CQL3D. Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. For example, completing a single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time. On the other hand, these ML models achieve ~ms of inference time with high accuracy across the input parameter space. This software collection consists of multiple components. (1) codes that use ML methods and precomputed Genray-CQL3D simulation output to build regression models that enable approximate computations of Genray-CLQ3D outputs from arbitrary but physically meaningful input parameters (surrogate modeling); (2) three trained models created by the team, using a database of 16,000+ GENRAY/CQL3D simulations, to study the performance of ML models for surrogate modeling; (3) codes that load the trained models and simulation data, and then compute mean squared error between the models' predictions and the ground truth of simulation output data. This collection is being made available in conjunction with a scientific publication about the work to promote reusability and provide an artifact of the scientific work.

Bai, Zhe↗

A Simplified Building Modeling Approach for Identifying Whole Building Retrofits

Building Energy Modeling (BEM) is an effective strategy for optimizing new and retrofit building design, evaluating its energy savings potential and rating its energy performance. However, because of the complexity and expense of modeling, only a small percentage of buildings are simulated. Over 80% of buildings are <25,000 ft2, and the cost associated with BEM can be a big deterrent for reaching this subsector, which usually ends up complying with energy codes and qualifying for incentives using prescriptive measures or generalized design guides. Similarly, efficiency considerations for small building retrofits are often identified through deemed measures or Technical Reference Manuals, which though a scalable and convenient approach, can limit innovation in design and optimization of measures. Simplification of the modeling process, where appropriate, can lead to increased energy savings and more informed decision making. This paper will discuss the development of a ruleset for a simplified approach based on the Performance Rating Method (PRM) contained in ASHRAE Standard 90.1. The approach aims to simplify and lower the cost of the energy modeling process in a controlled and documented manner. An anticipated outcome is an increased use of BEM and its effectiveness in the design, retrofit and operation of commercial buildings. In addition, simplification of the modeling process will result in fewer errors from misinterpretations of both program requirements and program intent in simulation software. The paper will discuss the need and advantages of a simplified modeling approach for whole building retrofits and the technical process for achieving the same.

Goel, Supriya↗

NESHAPs CY19 Report: Radionuclide Air Emission Report for 2019

Lawrence Livermore National Security, LLC operates facilities at Lawrence Livermore National Laboratory (LLNL) in which radionuclides are handled and stored. These facilities are subject to the U.S. Environmental Protection Agency (EPA) National Emission Standards for Hazardous Air Pollutants (NESHAPs) in Code of Federal Regulations (CFR) Title 40, Part 61, Subpart H, which regulates radionuclide emissions to air from Department of Energy (DOE) facilities. Specifically, NESHAPs limits the emission of radionuclides to the ambient air to levels resulting in an annual effective dose equivalent of 10 mrem (100 μSv) to any member of the public. Using measured and calculated emissions, and building-specific and common parameters, LLNL personnel applied the EPA-approved computer code, CAP88-PC, Version 4.0.1.17, to calculate the dose to the maximally exposed individual member of the public for the Livermore Site and Site 300. In 2019, LLNL maintained its compliance with 40 CFR 61, Subpart H. All radioactive air emissions resulted in calculated doses far below the annual 10 mrem (100 μSv) sitewide standard. The annual doses to the site-wide maximally exposed individual member of the public at the Livermore Site and Site 300 from planned and unplanned operations in 2019 are: Livermore Site: 4.3 x 10⁻³ mrem (4.3 x 10⁻² μSv); Site 300: 9.5 x 10⁻⁸ mrem (9.5 x 10⁻⁷ μSv).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

LLNL NESHAPs 2023 Annual Report

Lawrence Livermore National Security, LLC operates facilities at Lawrence Livermore National Laboratory (LLNL) in which radionuclides are handled and stored. These facilities are subject to the U.S. Environmental Protection Agency (EPA) National Emission Standards for Hazardous Air Pollutants (NESHAPs) in Code of Federal Regulations (CFR) Title 40, Part 61, Subpart H, which regulates radionuclide emissions to air from Department of Energy (DOE) facilities. Specifically, NESHAPs limits the emission of radionuclides to the ambient air to levels resulting in an annual effective dose equivalent of 10 mrem (100 µSv) to any member of the public. Using measured and calculated emissions, and building-specific and common parameters, LLNL personnel applied the EPA-approved computer code, CAP88-PC, Version 4.1.1.0, to calculate the dose to the maximally exposed individual member of the public for the Livermore Site and Site 300.

54 ENVIRONMENTAL SCIENCES↗

Model Energy Codes End-Use Opportunity Analysis

Model energy codes (ASHRAE Standard 90.1 and IECC) has significantly impacted programs and policies aimed at improving energy efficiency both in United States and across the globe. Standard 90.1, first published in 1975 (originally referred to as Standard 90) provides minimum energy efficiency guidelines for designing, constructing, operating, and maintaining new construction and renovated buildings. It is updated continuously, with new editions published every 3 years. Pacific Northwest National Laboratory (PNNL) conducts simulated energy and cost savings analysis of model energy codes to determine their expected impact and to track progress toward net-zero goals and efficiency targets. Additionally, the simulation outputs are examined to assess how energy is used across primary systems within prominent U.S. commercial building types to understand how energy is used in each building type at the end-use level and to identify areas for improvements in future code cycles. This end-use opportunity analysis of model energy codes provides ASHRAE technical committees and other interested parties a better understanding of how the Standard affects various building systems and end uses, specifically, those in the Standard that most prominently influence energy efficiency. Additionally, findings provide industry stakeholders guidance in identifying building types and end-uses with the most potential for energy efficiency improvements through energy codes and those that may require beyond code measures to meet energy use reduction targets. This paper summarizes features and functionalities of a webtool created by PNNL to explore and visualize the End-Use opportunity analysis.

ASHRAE 90.1, Energy Codes, Tableau↗

Fault-tolerant operation and materials science with neutral atom logical qubits

We report on the fault-tolerant operation of logical qubits on a neutral atom quantum computer, with logical performance surpassing physical performance for multiple circuits including Bell state preparation (12x error reduction), random circuits (15x), and a prototype Anderson Impurity Model ground state solver for materials science applications (up to 6x, non-fault-tolerantly). The logical qubits are implemented via the [[4, 2, 2]] code (C 4 ). Our work constitutes the first complete realization of the benchmarking protocol proposed by Gottesman 2016 demonstrating results consistent with fault tolerance. In light of recent advances on applying concatenated C 4 /C 6 detection codes to achieve error correction with high code rates and thresholds, our work can be regarded as a building block towards a practical scheme for fault tolerant quantum computation. Our demonstration of a materials science application with logical qubits particularly demonstrates the immediate value of these techniques on current experiments.

36 MATERIALS SCIENCE↗

KiT-RT: An Extendable Framework for Radiative Transfer and Therapy

Here, in this article, we present Kinetic Transport Solver for Radiation Therapy (KiT-RT), an open-source C++-based framework for solving kinetic equations in therapy applications available at https://github.com/CSMMLab/KiT-RT . This software framework aims to provide a collection of classical deterministic solvers for unstructured meshes that allow for easy extendability. Therefore, KiT-RT is a convenient base to test new numerical methods in various applications and compare them against conventional solvers. The implementation includes spherical harmonics, minimal entropy, neural minimal entropy, and discrete ordinates methods. Solution characteristics and efficiency are presented through several test cases ranging from radiation transport to electron radiation therapy. Due to the variety of included numerical methods and easy extendability, the presented open-source code is attractive for both developers, who want a basis to build their numerical solvers, and users or application engineers, who want to gain experimental insights without directly interfering with the codebase.

97 MATHEMATICS AND COMPUTING↗

On the optimized 3D printing and post-processing of PETG materials

Glycol-modified polyethylene terephthalate (PETG) is a reliable middle ground between polylactic acid and acrylonitrile butadiene styrene due to its light weight, impact resistance, toughness, flexibility, and cost-effectiveness. However, during 3D printing, the filament form is prone to oozing and stringing. In this study, we optimized the PETG printability via g-code setting and printing parameter modification, and consideration of filament quality, build plate temperature and leveling, and printing design complexity. Printed PETGs were thermally and chemically annealed, and post-processing conditions including annealing time, temperature, and solvent use were investigated. Mechanical properties were evaluated in terms of print parameter changes and post-processing techniques.

36 MATERIALS SCIENCE↗

CSAC observations from 2025 CHEDAR review [Slides]

Overall, the CSAC is impressed by the strong start of CHEDAR, a multi-institutional center with broader scope than its predecessor. The CSAC was impressed and energized by discussions with center students and staff; the enthusiasm for science is universal and the sense of the contribution in context to the NNSA mission is mostly understood. The Center is well positioned to build on a strong start and (1) enhance integration of code-development targeted to, and numerical design in on-going experimental campaigns, (2) focus and better tell the story of the astrophysical connection for on-going experimental campaigns, and (3) expand and deepen ties between Center students (and faculty) and the NNSA National Laboratories. Overall, the CSAC was encouraged and energized by the materials presented. Now, the Center has to recognize the need to continue growing strategically. There is abundant access to experimental facilities – is that a challenge to focused effort? The PIs will need to balance the pace of experimental campaigns and analysis and simulation so that informed progress and focused investigation can develop in each campaign. There was a clear need to connect simulations to the goals of experimental campaigns – what is the best way to cultivate that connection? Are there adequate resources in the near term to develop code capability? What is the balance between close personal mentorship and collaboration across the separate institutions that compose the Center? The CSAC feels confident that the team leading CHEDAR will find creative solution to these challenges.

47 OTHER INSTRUMENTATION↗

Application of an Embedded Fracture and Borehole Modeling Approach to the Understanding of EGS Collab Experiment 1

EGS Collab is a series of meso-scale experiments and associated numerical simulation activities being funded by the United States Department of Energy, Geothermal Technologies Office (GTO) to investigate enhanced geothermal system processes under in-situ stress and slightly elevated temperature conditions. This project is designed to provide scientists and engineers with immediate access to impermeable rock at scales larger than possible in the laboratory, but generally smaller than those for commercial production. Immediate access to rock is provided via the existing drifts of the former Homestake Gold Mine, now operated as the Sanford Underground Research Facility in Lead, South Dakota. The objectives of the EGS Collab project are to develop well controlled fracture networks between injector and producer boreholes using normal and shear stimulation for permeability enhancement. The first experimental site was located off the West Access drift on the 4850 Level (4850 feet below ground surface) in phyllite of the Precambrian Poorman formation, and involved the creation of a fracture network comprising a combination of hydraulic and natural fractures. A second experimental site is now being considered near the battery alcove on the 4100 Level in amphibolite and rhyolite of the Yates Unit. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO’s flagship EGS research effort. Experiment 1 has comprised a series of successful tests, including a long-term chilled-water circulation test, but the testbed has two atypical EGS elements. Active ventilation in the adjacent drift over a 50-year period cooled the testbed rock mass and hydraulic fracturing intersected monitoring boreholes making them conduits for fluid flow. Numerical simulations executed in support of the design of the EGS Collab Experiment 1, computed a radial temperature distribution and stress gradient orthogonal to the drift axis, resulting in the forecast of an oblong hydraulic fracture geometry, extended in the direction of the drift from the stimulation borehole. This paper describes the numerical simulation of long-term chilled-water circulation test with an embedded fracture and borehole modeling approach. The principal objective of the simulation work is show agreement between experimental observations in terms of production fluid temperatures, monitoring borehole temperatures, injection and production pressures, and tracer recoveries using a single conceptual model for the fracture network, using characterization and monitoring data generally available for EGS. A secondary objective is to improve the numerical simulation result comparisons with additional data available from the broader monitoring equipment within the testbed versus deeper, hotter, and more remote EGS. One complicating factor for comparisons between the numerical simulation results and experimental observations, is the Joule-Thomson heating associated with large pressure drops across the fracture network.

numerical simulation, embedded fractures and boreh↗

Integral Nuclear Data and Benchmarking Needs for Fusion Energy Systems

Fusion energy systems are currently being designed and optimized using radiation transport codes. To deal with the unique environment inside a fusion-based system, many of these designs incorporate novel materials able to withstand the high radiation fields, ensure adequate cooling and thermal protection, and produce tritium. Validation plays a vital role in building trust in the predictive power of these models and computational methods. Validation of a code consists of modeling documented real-world experiments and comparing the code-predicted response to the measured response. Adequate validation requires measured responses from real-world experiments, also known as integral data, that mimic the system being designed, including materials, impinging radiation, and temperature, among other variables. The most trusted integral data are experimental responses that have been through a rigorous benchmarking process that develops a recommended computational model and evaluates all experimental uncertainties. Finally, there are a few research groups around the world that have been producing integral data for fusion applications, but a substantial investment is needed to address the unique validation needs of the fusion community.

Fusion↗

HVAC System Performance for Energy Codes (Technical Brief)

The prescriptive path is likely the most widely used approach for commercial code compliance in the United States. Though easy to implement, the prescriptive approach does not discriminate between high-performing and poorly performing heating, ventilation, air conditioning (HVAC) system configurations that are both minimally compliant. To meet aggressive energy and carbon reduction goals, energy codes will need to transition from prescriptive to performance-based approaches, a transition that is riddled with several challenges. HVAC System Performance is a discipline performance path and provides a simpler solution to HVAC system evaluation compared to whole building performance, while keeping tradeoffs limited to specific building systems. The Total System Performance Ratio (TSPR) is a metric for evaluation of overall system efficiency instead of individual component efficiency, a solution that could also eventually facilitate the transition to a 100% performance-based code structure. TSPR is a ratio that compares the annual heating and cooling load of a building to the annual energy consumed by the building’s HVAC system. A web-based calculation tool has been developed for determining a building’s TSPR. Already incorporated into the 2018 Washington State Energy Code, this approach has also been evaluated by the ASHRAE Standard 90.1 Project Committee and has the potential to provide a comprehensive performance-based approach for HVAC system evaluation and analysis

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

National Cost-Effectiveness of ANSI/ASHRAE/IES Standard 90.1–2019

The purpose of this analysis is to examine the cost-effectiveness of the 2019 edition of ANSI/ASHRAE/IES Standard 90.1, which is developed by the ASHRAE Standard Standing Project Committee (SSPC) 90.1, and is the model energy standard for all commercial buildings and multifamily residential buildings over three floors. PNNL analyzed the cost-effectiveness of changes in Standard 90.1-2019, compared to the previous 90.1-2016 edition, as applied in commercial buildings across the United States. In reviewing proposed changes to Standard 90.1, the SSPC considers the cost-effectiveness of individual changes (addenda). Due to the continuous nature of the development process, however, ASHRAE does not evaluate the entire package of addenda from one edition of the standard to the next, which is of particular interest to adopting state and local governments. Providing states with an analysis of cost-effectiveness facilitates a more comprehensive understanding of the impacts associated with updated model energy codes, informs the state decision-making process and its authorities, and ultimately encourages greater adoption of updated of energy codes. This information also informs the development of future editions of Standard 90.1.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗