Increased Complexity in Simulating Measurement Systems
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Honnold, Philip↗
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Fine-Grained Application Energy and Power Measurements on the Frontier Exascale System
The increasing complexity and power/energy demands of heterogeneous exascale systems, such as the Frontier supercomputer, present significant challenges for measuring and optimizing power consumption in applications. Current tools either lack the resolution to capture fine-grained power and energy measurements, fail to validate in-band measurements against out-of-band power sensors, or cannot integrate this information with application performance events in a scalable manner. This paper introduces a novel open-source performance toolkit that integrates extended PAPI components with Score-P plugins to enable in-band, fine-grained power and energy measurements, while also supporting validation using power meter measurements for both CPUs and GPUs. One key contribution is the ability to perform millisecond-level power and energy measurements for AMD MI250X GPUs, mapping them to application performance events within a single trace and measurement system that scales. Our toolkit combines coarse-grained measurements from cray_pm counters with high-resolution metrics from rocm_smi and RAPL, converting GPU instantaneous accumulated energy into power to capture both transient and steady-state power behavior, a capability often missed by out-of-band and monitoring tools. By mapping these metrics to specific application regions, developers can identify energy hotspots, address inefficiencies in GPU kernel execution, and validate in-band measurements against external measurements. We demonstrate the effectiveness of this approach through case studies using benchmarks such as GPU rocblas_sgemm, BLIS c_blas_dgemm, and rocHPL, highlighting the variability of the measurements and the impact of transient power spikes on kernel-level efficiency.
Hernandez Mendoza, Oscar [ORNL] (ORCID:00000002538↗
Chapter Nine - Automated Optimal Control in Energy Systems: The Reinforcement Learning Approach
With the development of smart grid technologies an increasing number of new devices and participants have joined modern energy systems and are inevitably making them more complicated and interdependent than ever. Optimally controlling such a complex energy system and maintaining its operation in a high-efficient, secure, and resilient manner are challenging tasks to the system operators. Fortunately, the revolution in deep learning and artificial intelligence (AI), both from hardware and algorithms perspectives, has provided new ideas and solutions to many previously intractable problems. As a result, this advance in computer science also sparked great research interests in utilizing AI in solving engineering problems related to the modern energy systems. Among many AI techniques, deep reinforcement learning (DRL) has demonstrated great potential for solving sequential optimization problems, which are very common in the engineering domains. Its ability to handle nonlinearity and stochasticity in controlled systems has out-competed many traditional optimal control algorithms. Therefore in this chapter, we focus on the state-of-the-art of DRL concepts and related algorithms, compare their pros and cons with traditional optimal control approaches and discuss the typical workflow for leveraging RL in solving complex problems in modern energy systems.
artificial intelligence↗
Improved Methods for Modeling Functional Transition Metal Compounds in Complex Environments: Ground States, Excited States, and Spectroscopies
Rapid advances in energy applications require new theory and computational models to provide guidance for interpretation of experimental results and mechanistic understanding. New theory development is necessary to treat systems of increasing complexity, size, and relevance to real applications. Functional transition metal compounds, including molecules, clusters, nanoparticles, surfaces, and solids, provide particular promise for magnetic, optical, and catalytic applications. However, such systems can be exceptionally challenging to model. To make progress in understanding and designing transition metal compounds for energy applications, theory must be able to simulate such systems in complex environments, as well as simulate the spectra of such complex systems to provide direct connections with experiment. Leveraging the independent expertise of the team’s members, this project aimed to make inroads to the theoretical and computational challenges associated with studying transition metal compounds, their reaction chemistry, photophysics and photochemistry, and response to spectroscopic interrogation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Distributed Energy Resource Cybersecurity Framework and Cyber Range Integration
Distributed energy resource (DER) systems feature complex, data-driven communications networks that require careful system coordination and constant vigilance to ensure that grid assets are secure. Because DERs are an important component of the decarbonization strategy, agencies need to secure energy data that could implicate issues of national security if compromised. To help federal energy managers assess, monitor, and manage cybersecurity while achieving decarbonization, the National Renewable Energy Laboratory's (NREL's) Distributed Energy Resource Cybersecurity Framework (DER-CF) offers a comprehensive, web-based assessment tool focusing on cyber governance or policies, technical management, and physical security. The DER-CF currently presents users with a series of pertinent cybersecurity questions that are used to generate a site-specific report and recommendations. This paper outlines a plan to integrate the DER-CF with another key asset-NREL's cyber range-to visualize cybersecurity resilience and compliance and to enhance the usability and accessibility of the DER-CF for federal facility energy managers and planners. This integration will result in a visualization environment to interpret and interact with compliance data. Its development will include regular conversations with stakeholders to assess the effectiveness of these efforts, refine the visualization capability, and ensure its value to our partners.
24 POWER TRANSMISSION AND DISTRIBUTION↗
LANSCE Facility Longevity Assessment
This LANSCE Facility Longevity Assessment examined 34 total systems critical to the operation of the LANSCE accelerator complex. These systems are primarily owned, operated, and maintained by AOT Division. Based on the criteria used in this assessment, there are 12 AOT Division systems that are potential high risk as related to longterm LANSCE operations. These systems may also impact the success of LAMP. Also summarized in this report are the facility activities planned over the next decade. These include general facility maintenance and infrastructure upgrades, as well as planned electrical system upgrades. The LANSCE Facility Operations (LFO) Division is responsible for this activity scope and budget planning. Most of the planned activities are general in nature and should have little impact on accelerator operations or LAMP activities as currently envisioned. However, close coordination with between AOT, LFO, and LAMP would be prudent. A next step should be to develop an actionable plan to address the high-risk systems. Potential criteria for developing such a plan could include: (1) Evaluating the global impact of the system (operations, program, safety, etc.), (2) Ranking by impact (ranked now by risk), (3) Estimating cost to implement the corrective actions (Is there already a plan or not?), and (4) Estimating the time required for corrective actions. An alternative could include integration of the assessment data into both the Asset Management System and the Maintenance Analytics Risk Register.
43 PARTICLE ACCELERATORS↗
Reliable statistics-based detection and investigation of anomalies in a SMART valve system
Reliable anomaly detection and diagnosis are critical for the safe operation of complex engineered systems. This study presents a unified framework that integrates statistical, model-based, and data-driven techniques for anomaly detection and investigation, demonstrated on SMART valve systems in hybrid energy applications. Four detection methods—mean deviation, seasonal extreme studentized deviate, ARIMA forecasting, and matrix profiling—were implemented and compared. Matrix profiling was particularly effective in revealing subtle deviations and hidden relationships among variables. Anomaly investigation was performed by analyzing variable-level and grouped signal profiles, with system topology incorporated to distinguish primary faults from propagated effects. Grouping signals by type enhanced interpretability, enabling accurate localization of anomalies across multi-dimensional datasets. Experimental results confirmed the framework's capability to consistently detect and isolate anomalies while providing actionable insights into system interdependencies. The proposed methodology offers a robust, interpretable, and scalable solution for condition monitoring, with potential applications in safety-critical domains such as nuclear energy, aerospace, and process industries.
ARIMA models↗
Generalized fractional approach to solving partial differential equations with arbitrary dispersion relations
The dynamics of physical systems are typically modeled by partial differential equations (PDEs). Because of the complexity in physical systems, PDE models rely on approximations or limiting cases. To model the full complexity of physical systems, it is necessary to use multiscale approaches where appropriate models are used at each level. Alternatively, complexity can be directly tackled by fractional integrodifferential equations that must be derived for each system. Here, we argue that complexity can be restored in PDEs by describing them from a fractional calculus perspective. Rather than deriving a fractional integrodifferential equation, we reinterpret the dispersion relation of the system by use of the Riesz definition, which contains the required information relating the energy and momentum space of the system and thus fully describes their dynamics. The approach is demonstrated by two examples: the Landau–Lifshitz equation in a 1D ferromagnetic chain and a modified KdV equation supporting surface gravity waves or Euler dispersion. The presented approach is applicable to fluids, soft matter, and solid-state matter and can be readily generalized to higher dimensions and more complex systems. While numerical calculations are needed to determine the fractional operator, the approach is analytical and can be utilized to determine analytical solutions and investigate nonlinear problems.
97 MATHEMATICS AND COMPUTING↗
Resiliency-based restoration optimization for dependent network systems against cascading failures
Due to the increasing importance of large-scale and complex network systems and the potential for massive cascading failures in these real-world systems, modeling of system resiliency and optimization of restoration strategies to mitigate system performance loss caused by diverse disruptions is of significant interest among researchers and practitioners. Although society has experienced many incidents that demonstrate the influence of cascading failures aggravated by dependencies inside network systems, existing resiliency-based restoration optimization research rarely if ever jointly considers the impact of system dependencies on cascading failures. In this paper, different restoration prioritization strategies are applied to network systems subject to cascading failures that take into account system dependencies. By conducting case studies on synthetic networks and the U.S. airport network system, the effects of restoration strategies are evaluated using a system resiliency metric and two system performance measurements. Furthermore, the influence of system dependency characteristics and the interplay between them and restoration strategies on system resiliency regarding cascading failures are also investigated. This work demonstrates the distinct effects of restoration prioritization actions against cascading failures to mitigate the performance loss in network systems with different properties. It also provides insights about restoration improvement by considering dependency impacts to effectively reduce the intensity and extent of cascading failures.
42 ENGINEERING↗
Superradiance in alpha clustered mirror nuclei
Resonances in unstable quantum systems are radiating states that despite decaying overall normalization have a well-defined structure which is being balanced by outgoing radiation. Such an interplay between outgoing wave and internal quantum many-body dynamics leads to several unique effects. One of those is known as superradiance, or alignment, where due to decay or virtual coupling to the continuum the states undergo restructuring so that their wave functions align towards the decay channels thus facilitating the decay. This effect is well understood theoretically and is closely related to the fundamental properties of reaction physics. Direct observation of superradiance in open quantum many-body systems is difficult because it is hard to find identical complex quantum systems that are different only in their coupling to the continuum of reaction states describing the decay. Here we report this phenomenon in alpha cluster decays of mirror nuclei 18 O and 18 Ne.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Hydropower Scheduling Toolchains: Comparing Experiences in Brazil, Norway, and USA and Implications for Synergistic Research
While hydropower scheduling is a well-defined problem, there are institutional differences that need to be identified to promote constructive and synergistic research. We study how established toolchains of computer models are organized to assist operational hydropower scheduling in Brazil, Norway, and the United States’ Colorado River System (CRS). These three systems have vast hydropower resources, with numerous, geographically widespread, and complex reservoir systems. Although the underlying objective of hydropower scheduling is essentially the same, the systems are operated in different market contexts and with different alternative uses of water, where the stakeholders’ objectives clearly differ. This in turn leads to different approaches when it comes to the scope, organization, and use of models for operational hydropower scheduling and the information flow between the models. Here, we describe these hydropower scheduling toolchains, identify the similarities and differences, and shed light on the original ideas that motivated their creation. We then discuss the need to improve and extend the current toolchains and the opportunities to synergistic research that embrace those contextual differences.
13 HYDRO ENERGY↗
Battle of the Defaults: Extracting Performance Characteristics of HDF5 under Production Load
Popular parallel I/O libraries, such as HDF5, provide tuning parameters to obtain superior performance. However, the selection of effective parameters on production systems is complex due to the interdependence of I/O software and file system layers. Hence, application developers typically use the default parameters and often experience poor I/O performance. This work conducts a benchmarking-based analysis on the HDF5 behaviors with a wide variety of I/O patterns to extract performance characteristics under the production workload. To make the analysis well controlled, we exercise I/O benchmarks on POSIX-IO, MPI-IO, and HDF5 using the same I/O patterns and in the same jobs. To address high performance variability in production environments, we repeat the benchmarks across I/O patterns, storage devices, and time intervals. Based on the results, we identified consistent HDF5 behaviors that appropriate configurations and operations on dataset layout and file-metadata placement can improve performance significantly. We apply our findings and evaluate the tuned I/O library on two supercomputers: Summit and Cori. The results show that our tuned parameters can achieve more than 10× I/O performance speedup than that with default parameters on both systems, suggesting the effectiveness, stability, and generality of our solution.
Xie, Bing↗
Transforming Energy through Computational Science: Computing for Clean Energy
This fact sheet discusses the opportunity space for NREL's computational science capabilities to address national clean energy objectives. Achieving a carbon-free power sector by 2035 as a step towards a decarbonized U.S. energy economy in 2050 will require major advances in power generation, autonomous energy systems, transportation, and buildings/communities. Development of integrated modeling approaches for complex energy systems will be essential for deployment. Success requires developments in optimization and control theory, complemented by machine learning (ML) and artificial intelligence (AI), all of which in turn need targeted investments in breadth and scale of computing. This document defines an opportunity space where: embracing computing can link established research and development (R&D) to a decarbonization agenda; pursuing emerging approaches can accelerate the pace of technology advancement across the portfolio; and leading by example could reduce the carbon footprint of computing worldwide.
advanced computing↗
Multiscale simulation of integrated energy system and electricity market interactions
Accelerating the deep decarbonization of the world's electric grids requires the coordination of complex energy systems and infrastructures across timescales from seconds to decades. Here, we present a new multiscale simulation framework that integrates process- and grid-centric modeling paradigms to better design, operate, and control integrated energy systems (IESs), which combine multiple technologies, in wholesale energy markets. Traditionally, IESs are analyzed with a process-centric paradigm such as levelized cost of electricity (LCOE) or annualized net revenue, ignoring important interactions with electricity markets. This framework explicitly models the complex interactions between an IES's bidding, scheduling, and control decisions and the energy market's clearing and settlement processes, while incorporating operational uncertainties. Through two case studies, we show the importance of understanding and quantifying complex resource-grid interactions. In case study 1, we demonstrate that optimized bidding from one resource shifts the profit distribution for all energy systems in the market. This result suggests new and more flexible IES technologies can disrupt the economics of all market participants, possibly leading to accelerated retirements of less flexible resources. Interestingly, the optimized bidding has little impact on grid-level aggregate statistics, such as total generation costs and renewable penetration rate. While aggregate modeling strategies may remain valid under some IES adoption scenarios for analysis focused on regional outcomes, direct comparisons of IES technologies at specific locations without considering these interactions may lead to misleading or incorrect conclusions. In case study 2, we consider the design and flexible operation of IESs that hybridize conventional generators with energy storage. Through a sensitivity analysis, we find that as the size of the storage system increases, the total number of start-ups for coal- and natural gas-based IESs reduced by 25% and 33.6%, and the total thermal generator ramping (i.e., mileage) reduced by 86.5% and 62.5%, respectively. This shows the primary benefit of storage may not be reduced operational costs (which do not change significantly) but fewer start-ups and less ramping, which may greatly simplify the design, operation, and control of carbon capture systems. The new modeling and optimization capabilities from this work enable the coupling of rigorous, dynamic process models with grid-level production cost models to quantitatively identify the nuanced interdependencies across these vast timescales that must be addressed to realize clean, safe, and secure energy production. Moreover, the proposed general multiscale simulation framework is applicable to all IES technologies and can be easily extended to consider other energy carriers (e.g., hydrogen, ammonia) and energy infrastructures (e.g., natural gas pipelines).
24 POWER TRANSMISSION AND DISTRIBUTION↗
KBase Narrative - SOMATA - Motivating Example
A systems view in the biological context is a useful approach to study complex and potentially interacting systems. In this narrative (accompanying an associated manuscript), we take a systems view of software tools themselves. Instead of using software as a single tool, we demonstrate how users can approach software with the same mindset as the organisms they study; as a complex system that can be optimized based on one’s environment and goals. We demonstrate this idea with an example KBase narrative showing how application parameters in KBase tools can change how a researcher perceives and interacts with bioinformatics tools while conducting a common experimental scenario. In this scenario we are trying to understand how different chemical compounds in a growth media change the metabolic pathways utilized in Escherichia coli.
Cashman, Mikaela↗
Quantum Distributed Unit Commitment: An Application in Microgrids
The dawn of quantum computing brings on a revolution in the way combinatorially complex power system problems such as Unit Commitment are solved. The Unit Commitment problem complexity is expected to increase in the future because of the trend toward the increase of penetration of intermittent renewables. Even though quantum computing has proven effective for solving a host of problems, its applications for power systems’ problems have been rather limited. Here, in this paper, a quantum unit commitment is innovatively formulated and the quantum version of the decomposition and coordination alternate direction method of multipliers (ADMM) is established. The above is achieved by devising quantum algorithms and by exploiting the superposition and entanglement of quantum bits (qubits) for solving subproblems, which are then coordinated through ADMM to obtain feasible solutions. The main contributions of this paper include: 1) the innovative development of a quantum model for Unit Commitment; 2) development of decomposition and coordination-supported framework which paves the way for the utilization of limited quantum resources to potentially solve the large-scale discrete optimization problems; 3) devising the novel quantum distributed unit commitment (QDUC) to solve the problem in a larger scale than currently available quantum computers are capable of solving. The QDUC results are compared with those from its classical counterpart, which validate the efficacy of quantum computing.
97 MATHEMATICS AND COMPUTING↗
Data-Driven Model Predictive Control for Temperature Management of Heat Pipe Microreactor
To enable the self-regulating capability of heat pipe (HP) microreactors, an anticipatory control strategy through model predictive control (MPC) could proactively respond to potential disturbances and deviations in operating setpoints. However, a key factor prohibiting the widespread adoption of MPCs in nuclear applications is the effort and computational costs associated with learning and calibrating first-principles-based process models when the target system is complex and when there are gaps between modeled and target reactor systems. In this paper, we demonstrate data-driven MPC using three approaches for modeling the system dynamics, including a linear state-space model, feedforward neural network, and recurrent neural networks long short-term memory. We present the development and validation process of each model and compare the performance of data-driven MPCs in controlling the temperatures of selected HPs at the evaporator and condenser regions in a 37-HP-monolith system. Our results show that, qualitatively, all data-driven MPCs are producing similar control actions, while quantitatively, with artificial neural nets (especially feedforward neural nets), MPC can better follow drastic changes in setpoints with smallest errors.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Towards accurate prediction of configurational disorder properties in materials using graph neural networks
Abstract The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous cluster expansion methods are not applicable to configurationally-complex material systems, including those with atomic distortions and long-range orders. In this work, we propose to leverage the versatile expressive capabilities of graph neural networks (GNNs) for efficient evaluations of configurational energies and present a workflow combining attention-based GNNs and Monte Carlo simulations to calculate the disorder properties. Using the dataset of face-centered tetragonal gold copper without and with local atomic distortions as an example, we demonstrate that the proposed data-driven framework enables the prediction of phase transition temperatures close to experimental values. We also elucidate that the variance of the energy deviations among configurations controls the prediction accuracy of disorder properties and can be used as the target loss function when training and selecting the GNN models. The work serves as a fundamental step toward a data-driven paradigm for the accelerated design of configurationally-complex functional material systems.
Chemistry↗