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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 OSTI2024

Generic and ML Workloads in an HPC Datacenter: Node Energy, Job Failures, and Node-Job Analysis

HPC datacenters offer a backbone to the modern digital society. Increasingly, they run Machine Learning (ML) jobs next to generic, compute-intensive workloads, supporting science, business, and other decision-making processes. However, understanding how ML jobs impact the operation of HPC datacenters, relative to generic jobs, remains desirable but understudied. In this work, we leverage long-term operational data, collected from a national-scale production HPC datacenter, and statistically compare how ML and generic jobs can impact the performance, failures, resource utilization, and energy consumption of HPC datacenters. Our study provides key insights, e.g., ML-related power usage causes GPU nodes to run into temperature limitations, median/mean runtime and failure rates are higher for ML jobs than for generic jobs, both ML and generic jobs exhibit highly variable arrival processes and resource demands, significant amounts of energy are spent on unsuccessfully terminating jobs, and concurrent jobs tend to terminate in the same state. We open-source our cleaned-up data traces on Zenodo (https://doi. org/10.5281/zenodo.13685426), and provide our analysis toolkit as software hosted on GitHub (https://github.com/atlarge-research/2024-icpads-hpc-workload-characterization). This study offers multiple benefits for data center administrators, who can improve operational efficiency, and for researchers, who can further improve system designs, scheduling techniques, etc.

crossanalysis↗

DOE OSTI2024

To Exascale and Beyond—The Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM), a Performance Portable Global Atmosphere Model for Cloud-Resolving Scales

The new generation of heterogeneous CPU/GPU computer systems offer much greater computational performance but are not yet widely used for climate modeling. One reason for this is that traditional climate models were written before GPUs were available and would require an extensive overhaul to run on these new machines. In addition, even conventional “high–resolution” simulations don't currently provide enough parallel work to keep GPUs busy, so the benefits of such overhaul would be limited for the types of simulations climate scientists are accustomed to. The vision of the Simple Cloud-Resolving Energy Exascale Earth System (E3SM) Atmosphere Model (SCREAM) project is to create a global atmospheric model with the architecture to efficiently use GPUs and horizontal resolution sufficient to fully take advantage of GPU parallelism. After 5 years of model development, SCREAM is finally ready for use. In this paper, we describe the design of this new code, its performance on both CPU and heterogeneous machines, and its ability to simulate real-world climate via a set of four 40 day simulations covering all 4 seasons of the year.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Advancements on Multi-Fidelity Random Fourier Neural Networks: Application to Hurricane Modeling for Wind Energy

Multi-fidelity approaches are emerging as effective strategies in computational science to handle otherwise intractable tasks like Uncertainty Quantification (UQ), training of Machine Learning (ML) models, and optimization, for expensive high-fidelity applications in which the amount of available simulations or data is limited. The main idea is simple: large datasets generated for low-fidelity approximations of the problem at hand are fused with a much sparser dataset for the target (high-fidelity) system. In this paper, we build on our recent success in designing random Fourier Neural Networks (rFNNs) [1] to target problems arising in wind energy applications and in particular problems of interest for hurricane modeling. In this context, data for the high-fidelity models are limited and lower fidelity alternatives are needed. In this work, we introduce a novel multi-fidelity training approach for our rFNNs and demonstrate its use on a simple verification problem and on a hurricane modeling problem in which high-fidelity data are generated via Large-Eddy Simulations (LES), while low-fidelity data are given by a mesoscale model. Initial results demonstrate how the multi-fidelity training approach can improve the quality of the resulting surrogate.

Fourier Neural Networks↗

DOE OSTI2024

Computing with a Chemical Reservoir

Contemporary computation is expensive, with large language models and artificial intelligence becoming more common in daily life. However, high-performance computing is reaching the limits in speed and energy expenditure, and domain science requires ever-increasing computational capacity, with simulations and data analysis pipelines ever-growing in complexity. As we progress towards post-exascale computation, with the associated high energy costs, new methods of energy-conscious computation are required. Novel analog and hybrid digital-analog systems can overcome these challenges, and chemical reactions offer a promising avenue. Computers based on chemistry can provide compact desktop devices with immense computational power. These devices are readily scalable by considering greater reaction systems or vessels, meeting the high-performance requirements for scientific workflows. In this article, we present ChemComp, a compilation pipeline for the conversion of ordinary differential equations into implementable chemical reactions. We then demonstrate the solving capabilities of ChemComp by emulating a potential chemical reservoir device. We leverage the multi-layer intermediate representation (MLIR) compiler framework to implement an expressive chemical reaction abstraction and propose a path for chemical reaction networks (CRNs) to represent mathematical problems effectively. Combined, we demonstrate a potential workflow that can harness chemistry’s computing power to create energy-efficient, high-performance computation systems for contemporary computing needs.

artificial intelligence↗

DOE OSTI2024

E3SM: Improved Climate Prediction with Exascale Capability

The Energy Exascale Earth System Model (E3SM) project is an ongoing, state-of-the-science earth system modeling, simulation, and prediction effort that optimizes Department of Energy (DOE) computing resources to meet the science needs of the nation and the agency’s mission objectives. Climate simulation has become a proven tool for identifying and quantifying the impacts of climate change, but even greater accuracy is required at all levels to improve forecast precision. Understanding the impact of climate change on global and regional water cycles is one of the highest priorities and most difficult challenges in climate change prediction. As part of a subproject of DOE’s Exascale Computing Project, a multidisciplinary team including geophysical and computational scientists developed a multiscale modeling framework (MMF) to refine cloud representation in E3SM climate simulation on GPU accelerated supercomputers, making higher resolution, more computationally efficient predictions possible.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Digital Twin: Visualizing the Future of the Power Grid [Slides]

The energy systems are generating data at a scale and complexity that increasingly outpaces our ability to analyze it. This talk argues that rigorous, large-scale visualization is a critical tool for meeting that challenge. Drawing on recent work in the Computational Science Center at the National Laboratory of the Rockies, we trace a progression of visualization research culminating in an immersive digital twin of a real campus power grid. Along the way, we examine why visualization matters at all, where widely-used techniques quietly fail, and what becomes analytically possible when you match the display environment to the scale of the problem.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

The U.S. Department of Energy Computational Science Graduate Fellowship, 1991-2021: Follow-Up Study Shows Major Impact on Recipients and the Scientific Workforce

Since 1991, the U.S. Department of Energy Computational Science Graduate Fellowship (DOE CSGF) has addressed DOE National Laboratory needs as well as demands in the national workforce for trained professionals in computational science and engineering. Sponsored by the Department of Energy's Office of Science and the National Nuclear Security Administration, the DOE CSGF supports doctoral students in the pursuit of novel scientific or engineering discoveries using high-performance computing (HPC) resources. To meet the program’s core requirements, recipients participate in multidisciplinary studies, carry out at least one 12-week DOE laboratory research practicum, and contribute to an annual program review where the fellows present their research for sponsor review. The Krell Institute, which as managed the fellowship on behalf of the DOE since 1997, has commissioned several follow-up studies to examine the DOE CSGF recipients’ characteristics, fellows’ outcomes and professional accomplishments, alumni’s career paths and achievements, and recipients’ impact on national priorities through research and education.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

The U.S. Department of Energy Computational Science Graduate Fellowship, 1991-2021: Follow-Up Study Shows Major Impact on Recipients and the Scientific Workforce

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Distributed Energy Resource Management System (DERMS) Cybersecurity Scenarios, Trends, and Potential Technologies: A Review

Not Available

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Precision of ENDF and ENDL Formatted Data Files

The purpose is to ensure that today’s processing codes produced output to meet today’s accuracy needs. Since 1958 ENDL and about 1965 ENDF have each used a text format to define nuclear and atomic data in 11 columns for each data field. When these formats originated this was judged to be adequate to reproduce the accuracy of data at the time and to meet the needs of our applications. When these formats originated the dominant computer language of the day was FORTRAN and if written using an E11.4 format it would include only 4 or 5 digits of precision, e.g., 0.1234E-03 or 1.2345E-02, varying from one computer/system to another the result was not even unique. In the case of ENDF the 4 digit precision was not even adequate to uniquely define the atomic weight of the target, e.g., U238 = 92238 = 0.9224E+5 = WRONG! From its inceptions the ENDF format had a precision problem. One of my first tasks when in 1967 fresh out of graduate school I joined what later became the National Nuclear Data Center (NNDC), was to address this precision problem. By working with ENDF producers and users throughout the U.S. we verified, 1) E or D is not required to define FORTRAN readable numbers, e.g., E+4 or +4 are both o.k. 2) With ENDF energy eV and cross section in barns, 2 digit exponents are almost never required. 3) Since energy is never negative we could use the first of the 11 columns for a digit. Knowing this allowed us to produce ENDF/B-II to 6 or 7 digit precision, e.g., blank, decimal point, 2 or 3 digit exponent, e.g., ^1.23456-12 or ^1.234567-3. Below is an example of the actual ENDF/B-II data released. Note, the date 1970 and the atomic weight, ZA, uniquely defined to 6-digit accuracy, ^9.22350+ 4.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

DOE FAIR Surrogate Benchmarks Supporting AI and Simulation Research (SBI Surrogate Benchmark Initiative) (Final Report)

Computational Science is being revolutionized by integrating AI and simulation and, in particular, by deep learning surrogate models that can replace all or part of traditional large‐scale HPC computations. Such surrogates can achieve remarkable performance improvements, as much as several orders of magnitude, and save both compute time and energy. The Surrogate Benchmark Initiative (SBI) project creates a community repository and FAIR (Findable, Accessible, Interoperable, and Reusable) data ecosystem for HPC application surrogate benchmarks. The SBI team comes from Argonne National Laboratory (ANL), Indiana University (IU), Rutgers University, the University of Tennessee, Knoxville (UTK), and the University of Virginia(UVA). SBI repositories include data, code, and all relevant collateral artifacts, that the science and engineering community needs to use and reuse these data sets and surrogates. SBI repositories generate active research from both participants in SBI and the broader AI and domain science communities. This project develops surrogates that use several different neural nets to learn and quickly infer the results of simulations and data systems and capture them as surrogate benchmarks with a rich set of metadata, covering. Data; Model; Metrics specification; Machine specification; Science, Speed, Power Results, We research FAIR metadata for these benchmarks. We develop application surrogate examples as benchmarks across many fields (ANL, UTK, IU, UVA). We also study non Surrogate benchmarks that have many common features and similar issues regarding FAIRness. We work with MLCommons (UVA, UTK), which is a major machine learning benchmarking activity where we get metadata ontologies, software, and benchmarks, benchmarks have datasets, models, and metadata, and they need a technical framework developed by UTK and Rutgers and deployed by UVA. We study features of Surrogates, including performance, training set size, and uncertainty quantification (Rutgers, UVA and IU).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A comparison of surrogate constitutive models for viscoplastic creep simulation of HT-9 steel

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex – often involving coupled differential equations describing the effect of specific deformation modes – their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. In conclusion, we define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

AI-Driven Accelerated Inclusion Analysis for Energy Efficient Steelmaking (Final CRADA Report)

This was a collaborative effort between Lawrence Livermore National Security, LLC (LLNS) as manager and operator of Lawrence Livermore National Laboratory (LLNL) and ArcelorMittal USA Research LLC (“ArcelorMittal” as the Participant), to use scanning electron microscopy (SEM) images, computer vision and machine learning methods, and high-performance computing to accelerate the inclusion analysis process of liquid steel so that new methods can be used for near-real time process control on the shop floor.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Neuromorphic intermediate representation: A unified instruction set for interoperable brain-inspired computing

Abstract Spiking neural networks and neuromorphic hardware platforms that simulate neuronal dynamics are getting wide attention and are being applied to many relevant problems using Machine Learning. Despite a well-established mathematical foundation for neural dynamics, there exists numerous software and hardware solutions and stacks whose variability makes it difficult to reproduce findings. Here, we establish a common reference frame for computations in digital neuromorphic systems, titled Neuromorphic Intermediate Representation (NIR). NIR defines a set of computational and composable model primitives as hybrid systems combining continuous-time dynamics and discrete events. By abstracting away assumptions around discretization and hardware constraints, NIR faithfully captures the computational model, while bridging differences between the evaluated implementation and the underlying mathematical formalism. NIR supports an unprecedented number of neuromorphic systems, which we demonstrate by reproducing three spiking neural network models of different complexity across 7 neuromorphic simulators and 4 digital hardware platforms. NIR decouples the development of neuromorphic hardware and software, enabling interoperability between platforms and improving accessibility to multiple neuromorphic technologies. We believe that NIR is a key next step in brain-inspired hardware-software co-evolution, enabling research towards the implementation of energy efficient computational principles of nervous systems. NIR is available atneuroir.org

Science & Technology - Other Topics↗

DOE OSTI2024

Time Series Foundation Models and Deep Learning Architectures for Earthquake Temporal and Spatial Nowcasting

Advancing the capabilities of earthquake nowcasting, the real-time forecasting of seismic activities, remains crucial for reducing casualties. This multifaceted challenge has recently gained attention within the deep learning domain, facilitated by the availability of extensive earthquake datasets. Despite significant advancements, the existing literature on earthquake nowcasting lacks comprehensive evaluations of pre-trained foundation models and modern deep learning architectures; each focuses on a different aspect of data, such as spatial relationships, temporal patterns, and multi-scale dependencies. This paper addresses the mentioned gap by analyzing different architectures and introducing two innovative approaches called Multi Foundation Quake and GNNCoder. We formulate earthquake nowcasting as a time series forecasting problem for the next 14 days within 0.1-degree spatial bins in Southern California. Earthquake time series are generated using the logarithm energy released by quakes, spanning 1986 to 2024. Our comprehensive evaluations demonstrate that our introduced models outperform other custom architectures by effectively capturing temporal-spatial relationships inherent in seismic data. The performance of existing foundation models varies significantly based on the pre-training datasets, emphasizing the need for careful dataset selection. However, we introduce a novel method, Multi Foundation Quake, that achieves the best overall performance by combining a bespoke pattern with Foundation model results handled as auxiliary streams.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Dark Energy Survey Year 6 results: cell-based coadds and METADETECTION weak lensing shape catalogue

We present the metadetection weak lensing galaxy shape catalogue from the 6-yr Dark Energy Survey (DES Y6) imaging data. This data set is the final release from DES, spanning 4422 deg 2 of the southern sky. We describe how the catalogue was constructed, including the two new major processing steps, cell-based image coaddition, and shear measurements with metadetection. The DES Y6 M etadetection weak lensing shape catalogue consists of 151 922 791 galaxies detected over riz bands, with an effective number density of n eff = 8.22 galaxies per arcmin 2 and shape noise of σ e = 0.29. We carry out a suite of validation tests on the catalogue, including testing for point spread function (PSF) leakage, testing for the impact of PSF modelling errors, and testing the correlation of the shear measurements with galaxy, PSF, and survey properties. In addition to demonstrating that our catalogue is robust for weak lensing science, we use the DES Y6 image simulation suite to estimate the overall multiplicative shear bias of our shear measurement pipeline. We find no detectable multiplicative bias at the roughly half-per cent level, with m = (3.4 ± 6.1) x 10 –3 , at 3σ uncertainty. This is the first time both cell-based coaddition and Metadetection algorithms are applied to observational data, paving the way to the Stage-IV weak lensing surveys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Workshop Summary Report on Using AI Tools to Improve the Efficiency and Outcomes of the NEPA Process: AI for Permitting Workshop at the 2025 National Association of Environmental Professionals (NAEP) Annual Conference

On April 29, 2025, the U.S. Department of Energy and Pacific Northwest National Laboratory hosted a workshop at the National Association of Environmental Professionals 2025 Conference and Training Symposium in Charleston, South Carolina, titled, “Effective and Responsible Use of Customized AI Tools to Improve the Efficiency and Outcomes of the NEPA Process.” The objectives of this workshop were to make environmental practitioners aware of the potential for using artificial intelligence in the National Environmental Policy Act process, demonstrate examples of how artificial intelligence can be integrated effectively to improve efficiency and outcomes and solicit questions and feedback from practitioners. This report summarizes the key points from all talks and case studies, as well as audience questions and feedback on the presentation topics and the broader topic of "AI in permitting". The report concludes by highlighting the key barriers and opportunities for the implementation of AI in permitting, as discussed during the workshop.

54 ENVIRONMENTAL SCIENCES↗