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At least 1,747 records · Page 97

High-performance equation solvers and their impact on finite element analysis

The role of equation solvers in modern structural analysis software is described. Direct and iterative equation solvers which exploit vectorization on modern high-performance computer systems are described and compared. The direct solvers are two Cholesky factorization methods. The first method utilizes a novel variable-band data storage format to achieve very high computation rates and the second method uses a sparse data storage format designed to reduce the number od operations. The iterative solvers are preconditioned conjugate gradient methods. Two different preconditioners are included; the first uses a diagonal matrix storage scheme to achieve high computation rates and the second requires a sparse data storage scheme and converges to the solution in fewer iterations that the first. The impact of using all of the equation solvers in a common structural analysis software system is demonstrated by solving several representative structural analysis problems.

Poole, Eugene L.↗

Scalable deep learning for watershed model calibration

Watershed models such as the Soil and Water Assessment Tool (SWAT) consist of high-dimensional physical and empirical parameters. These parameters often need to be estimated/calibrated through inverse modeling to produce reliable predictions on hydrological fluxes and states. Existing parameter estimation methods can be time consuming, inefficient, and computationally expensive for high-dimensional problems. In this paper, we present an accurate and robust method to calibrate the SWAT model (i.e., 20 parameters) using scalable deep learning (DL). We developed inverse models based on convolutional neural networks (CNN) to assimilate observed streamflow data and estimate the SWAT model parameters. Scalable hyperparameter tuning is performed using high-performance computing resources to identify the top 50 optimal neural network architectures. We used ensemble SWAT simulations to train, validate, and test the CNN models. We estimated the parameters of the SWAT model using observed streamflow data and assessed the impact of measurement errors on SWAT model calibration. We tested and validated the proposed scalable DL methodology on the American River Watershed, located in the Pacific Northwest-based Yakima River basin. Our results show that the CNN-based calibration is better than two popular parameter estimation methods (i.e., the generalized likelihood uncertainty estimation [GLUE] and the dynamically dimensioned search [DDS], which is a global optimization algorithm). For the set of parameters that are sensitive to the observations, our proposed method yields narrower ranges than the GLUE method but broader ranges than values produced using the DDS method within the sampling range even under high relative observational errors. The SWAT model calibration performance using the CNNs, GLUE, and DDS methods are compared using R 2 and a set of efficiency metrics, including Nash-Sutcliffe, logarithmic Nash-Sutcliffe, Kling-Gupta, modified Kling-Gupta, and non-parametric Kling-Gupta scores, computed on the observed and simulated watershed responses. The best CNN-based calibrated set has scores of 0.71, 0.75, 0.85, 0.85, 0.86, and 0.91. The best DDS-based calibrated set has scores of 0.62, 0.69, 0.8, 0.77, 0.79, and 0.82. The best GLUE-based calibrated set has scores of 0.56, 0.58, 0.71, 0.7, 0.71, and 0.8. The scores above show that the CNN-based calibration leads to more accurate low and high streamflow predictions than the GLUE and DDS sets. Our research demonstrates that the proposed method has high potential to improve our current practice in calibrating large-scale integrated hydrologic models.

54 ENVIRONMENTAL SCIENCES↗

Algorithm sensitivity analysis and parameter tuning for tissue image segmentation pipelines

Motivation: Sensitivity analysis and parameter tuning are important processes in large-scale image analysis. They are very costly because the image analysis workflows are required to be executed several times to systematically correlate output variations with parameter changes or to tune parameters. An integrated solution with minimum user interaction that uses effective methodologies and high performance computing is required to scale these studies to large imaging datasets and expensive analysis workflows. Results: The experiments with two segmentation workflows show that the proposed approach can (i) quickly identify and prune parameters that are non-influential; (ii) search a small fraction (about 100 points) of the parameter search space with billions to trillions of points and improve the quality of segmentation results (Dice and Jaccard metrics) by as much as 1.42 x compared to the results from the default parameters; (iii) attain good scalability on a high performance cluster with several effective optimizations. Conclusions: Our work demonstrates the feasibility of performing sensitivity analyses, parameter studies and auto-tuning with large datasets. The proposed framework can enable the quantification of error estimations and output variations in image segmentation pipelines.

Biochemistry & Molecular Biology↗

Institutional Computing Annual Report - W11_Friction

The IC W11_Friction program has as a goal the fundamental understanding of the physical mechanisms which determine the macroscopic frictional force between ductile metals for arbitrary compressions and relative velocities. The high performance computing platforms have allowed detailed understanding of physical mechanisms: elasticity, anharmonicity of phonons, plastic deformation, phase transitions and melting, and grain structure including grain growth and refinement. The method used has been Non Equilibrium Molecular Dynamics (NEMD) using the SPaSM parallel code developed at LANL. The results of these simulations have resulted in a scaling model for the metal-metal frictional force.

36 MATERIALS SCIENCE↗

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗

Gemma

Gemma is a linear electromagnetic code developed at Sandia National Laboratories based on the method of moments in the frequency domain, with the objective of supporting next-generation high-performance computing (HPC) platforms. Gemma provides full-wave computational electromagnetic modeling. As an example, Gemma models electromagnetic radiation (EMR) environments, including those resulting from radar (both hostile and friendly) and high-power-electromagnetic (HPEM) sources. Gemma refers to a suite of source code and scripts that aid in compiling, running, and testing the primary Gemma executable, which can be compiled for diverse platforms including CPUs, GPUs, and MICs by leveraging Sandia's Kokkos library.SAND2019-15221 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Zinser, Brian↗

BDEM (Discrete-element-simulator for high-solids granular flows) [SWR-22-72]

BDEM is a discrete element method based simulation tool developed specifically for modeling high-solids granular flows that include polydispersity, heat-transfer, moving boundaries and chemistry. Our solver provides facilities for simulating spherical/non-spherical particles with modified contact and friction models in complex dynamic geometries defined using level-sets or triangulated files. The solver is developed on top of NREL's open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Simulations at the scale of several millions to billion particles have been performed using this software on large scale computing resources. This software can be applied to non-reacting solids dominant flows in silos, hoppers and screw conveyors as well as in high temperature reacting systems such as screw kilns and auger reactors.

Sitaraman, Hariswaran↗

COOLR: A New System for Dynamic Thermal-Aware Computing

Extreme-scale systems need to walk a fine line between the amount of cooling they receive and the thermal-induced performance and reliability degradation they can sustain. System managers are extremely motivated to battle cooling-energy cost: the largest line item in their total operating cost. On the other hand, pushing the nodes to peak performance in tightened cooling regimes places the burden on the dynamic thermal management (DTM) to protect the hardware. DTM schemes throttle performance to relieve heat accumulation within nodes when cooling cannot mitigate the problem. These interventions prevent fatal failures but introduce inevitable performance degradations and variations. Such variations can have drastic consequences on the performance of extreme-scale systems. Furthermore, distribution of heat across different system nodes depends not only on the amount of workload. Even if a strictly equal share of computational load is assigned to all nodes, there are physical attributes and topological features of each system that inherently cause uneven accumulation of heat. These can cause one subcomponent to trigger DTM prematurely and penalize the overall system. Our goal in this project is to create a holistic thermal-aware view of the system, capturing both inherent physical attributes and dynamic system state. We developed COOLR, a dynamic system with the ability to evaluate the interplay between management of computation, data, power dissipation, and thermal state. Thereby, COOLR will achieve higher overall performance at the same energy and cooling cost. First, we performed a systematic power and thermal modeling and of high performance computing architectures. Analytical and empirical techniques were blended to generate a light-weight thermal model of target systems. Second, we developed a thermal-aware OS and runtime system. Policies for managing resources and schedules for processes has been designed to co-optimize the thermal state and performance of the system. The main outcome of our proposed thermal-aware dynamic computing system are scheduling and allocation of processes and memory accesses leading to an appropriately “skewed” distribution of activity across the system. The ultimate result of this new arrangement resulted in reduced occurrences of hotspots and reduced episodes of DTM intervention, leading to improvements in performance. The overall thermal characterization and modeling methodology (thermal instrumentation techniques, model building, and systematic model reduction) resulting from this project can be applied to systems beyond our immediate scope and will be applicable to future scaling. The thermal-aware dynamic computing paradigm will impact the efficiency of extreme-scale systems. The gained “thermal slack” can be given back to further tighten the cooling budget, benefiting the management cost of next generation extreme-scale systems.

97 MATHEMATICS AND COMPUTING↗

Next-Generation Marine Energy Software Needs Assessment

Over the past decade the marine energy industry has continued to grow and evolve, with new concepts and technologies constantly being pursued. Additionally, the field of computing is vastly different today than it was five or ten years ago. By utilizing advanced software and hardware architectures, like graphics processing units as well as parallelization and high-performance computing resources, software can produce higher quality outputs and a higher volume of outputs. These software and hardware resources can enable the marine energy community to exploit computational advancements from other research fields, which can include machine learning, differentiable programming, and controls co-design. Better integration of existing software and development of potential new software is necessary to take advantage of trends in modern computing and respond to the current and future needs of the marine energy community. In order to better understand the existing marine energy software landscape and industry needs, DOE's Water Power Technologies Office (WPTO) tasked Sandia National Laboratories and the National Renewable Energy Laboratory to update the needs assessment by identifying existing software gaps and software needs, and assisting WPTO in planning the next wave of marine energy software development. The proposed effort involved cataloguing and analyzing the available data on existing software related to marine energy. The marine energy software landscape has vastly changed in the last ten years. There are now nearly 230 different software packages utilized by the marine energy sector, compared to a decade ago when the Cardinal Engineering survey identified approximately 40 software packages. In 2012, the marine energy software landscape was captured in two tables, whereas the current marine energy software landscape required development of a software database to collect and categorize software.

16 TIDAL AND WAVE POWER↗

Assessment of Cloud-Based Applications Enabling a Scalable Risk-Informed Predictive Maintenance Strategy Across the Nuclear Fleet

The current light water reactor fleet uses time-based or failure-based maintenance strategies to achieve high-capacity factors. But to make nuclear more competitive in the energy market, these reactors could utilize emerging technologies in terms of artificial intelligence (AI) and cloud computing to enable a cost-effective, predictive maintenance strategy. This report examines the feasibility of cloud computing for the nuclear industry’s needs in terms of the cloud’s computing capabilities, feasibility, and regulatory concerns. The technical viability of cloud computing was analyzed using one year worth of data from a boiling water reactor’s safety relief valve. Models were hosted on a local desktop, Idaho National Laboratory’s high-performance computer, and Microsoft Azure. Data was loaded, processed, and two types of models were trained in an A/B fashion. Based on the speed at which these actions were completed, it was used to determined that cloud computing has adequate computing resources. Additionally, the computing power can scale with the demanded load. To enable cloud computing in the existing fleet, additional sensors, networks, and other requirements must be implemented to ensure a smooth transition from current maintenance strategies. However, there is a benefit as the plant no longer needs manage their own servers, software, cybersecurity, and IT support staff. Many of these features can be offloaded on to the cloud provider. A comprehensive analysis was completed that showed the current annual cost of operating is more expensive than using cloud computing resources. Lastly, the regulatory framework does not explicitly address AI or autonomous control. Currently, the NRC and other regulatory bodies are evaluating providing guidance to address gaps rather than new regulations to address the use of AI and ML. But since many of the AI applications are focused on non-safety related applications, such as balance-of-plant components, they will likely have little or no regulatory restrictions or necessary approvals. Demonstrating how AI can improve maintenance and operation of these non-safety related systems seems like the likely path forward for implementing AI and cloud computing resources inside nuclear power plants (NPPs).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Neuromorphic Photonics Based on Phase Change Materials

Neuromorphic photonics devices based on phase change materials (PCMs) and silicon photonics technology have emerged as promising solutions for addressing the limitations of traditional spiking neural networks in terms of scalability, response delay, and energy consumption. In this review, we provide a comprehensive analysis of various PCMs used in neuromorphic devices, comparing their optical properties and discussing their applications. We explore materials such as GST (Ge 2 Sb 2 Te 5 ), GeTe-Sb 2 Te 3 , GSST (Ge 2 Sb 2 Se 4 Te 1 ), Sb 2 S 3 /Sb 2 Se 3 , Sc 0.2 Sb 2 Te 3 (SST), and In 2 Se 3 , highlighting their advantages and challenges in terms of erasure power consumption, response rate, material lifetime, and on-chip insertion loss. By investigating the integration of different PCMs with silicon-based optoelectronics, this review aims to identify potential breakthroughs in computational performance and scalability of photonic spiking neural networks. Further research and development are essential to optimize these materials and overcome their limitations, paving the way for more efficient and high-performance photonic neuromorphic devices in artificial intelligence and high-performance computing applications.

36 MATERIALS SCIENCE↗

Software Engineering Support of the Third Round of Scientific Grand Challenge Investigations: An Earth Modeling System Software Framework Strawman Design that Integrates Cactus and UCLA/UCB Distributed Data Broker

One of the most significant challenges in large-scale climate modeling, as well as in high-performance computing in other scientific fields, is that of effectively integrating many software models from multiple contributors. A software framework facilitates the integration task. both in the development and runtime stages of the simulation. Effective software frameworks reduce the programming burden for the investigators, freeing them to focus more on the science and less on the parallel communication implementation, while maintaining high performance across numerous supercomputer and workstation architectures. This document proposes a strawman framework design for the climate community based on the integration of Cactus, from the relativistic physics community, and UCLA/UCB Distributed Data Broker (DDB) from the climate community. This design is the result of an extensive survey of climate models and frameworks in the climate community as well as frameworks from many other scientific communities. The design addresses fundamental development and runtime needs using Cactus, a framework with interfaces for FORTRAN and C-based languages, and high-performance model communication needs using DDB. This document also specifically explores object-oriented design issues in the context of climate modeling as well as climate modeling issues in terms of object-oriented design.

Talbot, Bryan↗

Evaluating the Practicability of Multiphase CFD for BWR Fuel Assembly Analysis

Multiphase computational fluid dynamics (M-CFD) models of a boiling water reactor (BWR) fuel assembly have been generated in the commercial CFD code, STAR-CCM+ Ver.11.04.010-R8. The Eulerian multiphase approach was employed, in combination with a baseline ‘Zero Closure model’ for two-phase flow boiling, applicable to high void fraction regimes. The capability and practicability of MCFD for BWR fuel assembly were evaluated against the international OECD/NRC BWR Full-size Finemesh Bundle Test (BFBT) benchmark data. The benchmark selected, BFBT-4101-61, is a steady-state full power case, with high void fraction conditions. Geometrical modeling and mesh construction of BWR assemblies introduce challenges in generating high quality computational meshes, while retaining a low cell count to allow acceptable runtimes. In order to evaluate the scalability of the CFD code, parallel CFD simulations were carried out with the High Performance Computing (HPC) system of the Idaho National Laboratory. M-CFD results display good agreement with the experimental data for both local void fraction distribution and exit quality. The parallel speedup factor is linearly proportional to the number of processors up to 500 cores, and retains over 92% efficiency with 1000 cores. The execution time of the simulation decreased exponentially with increasing number of processors while the cost of the simulation increased linearly. The proposed baseline closure, in combination with the parallel performance of the STAR-CCM+ code demonstrated promising capabilities for analyzing BWR fuel assemblies.

97 MATHEMATICS AND COMPUTING↗

GraphBLAST: A High-Performance Linear Algebra-based Graph Framework on the GPU

High-performance implementations of graph algorithms are challenging to implement on new parallel hardware such as GPUs, because of three challenges: (1) difficulty of coming up with graph building blocks, (2) load imbalance on parallel hardware, and (3) graph problems having low arithmetic intensity. To address these challenges, GraphBLAS is an innovative, on-going effort by the graph analytics community to propose building blocks based in sparse linear algebra, which will allow graph algorithms to be expressed in a performant, succinct, composable and portable manner. In this paper, we examine the performance challenges of a linear algebra-based approach to building graph frameworks and describe new design principles for overcoming these bottlenecks. Among the new design principles is exploiting input sparsity, which allows users to write graph algorithms without specifying push and pull direction. Exploiting output sparsity allows users to tell the backend which values of the output in a single vectorized computation they do not want computed. Load-balancing is an important feature for balancing work amongst parallel workers. We describe the important load-balancing features for handling graphs with different characteristics. The design principles described in this paper have been implemented in "GraphBLAST", the first open-source linear algebra-based graph framework on GPU targeting high-performance computing. The results show that on a single GPU, GraphBLAST has on average at least an order of magnitude speedup over previous GraphBLAS implementations SuiteSparse and GBTL, comparable performance to the fastest GPU hardwired primitives and shared-memory graph frameworks Ligra and Gunrock, and better performance than any other GPU graph framework, while offering a simpler and more concise programming model.

97 MATHEMATICS AND COMPUTING↗

Optimizing Error-Bounded Lossy Compression for Scientific Data on GPUs

Error-bounded lossy compression is a critical technique for significantly reducing scientific data volumes. With ever-emerging heterogeneous high-performance computing (HPC) architecture, GPU-accelerated error-bounded compressors (such as CUSZ and cuZFP) have been developed. However, they suffer from either low performance or low compression ratios. To this end, we propose CUSZ+ to target both high compression ratios and throughputs. We identify that data sparsity and data smoothness are key factors for high compression throughputs. Our key contributions in this work are fourfold: (1) We propose an efficient compression workflow to adaptively perform run-length encoding and/or variable-length encoding. (2) We derive Lorenzo reconstruction in decompression as multidimensional partial-sum computation and propose a fine-grained Lorenzo reconstruction algorithm for GPU architectures. (3) We carefully optimize each of CUSZ kernels by leveraging state-of-the-art CUDA parallel primitives. (4) We evaluate CUSZ+ using seven real-world HPC application datasets on V100 and A100 GPUs. Experiments show CUSZ+ improves the compression throughputs and ratios by up to 18.4x and 5.3x, respectively, over CUSZ on the tested datasets.

Tian, Jiannan↗

DFT modeling of adsorption onto uranium metal using large-scale parallel computing

There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several un-relaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Advanced Computing Annual Report 2024

In fiscal year (FY) 2024, the National Renewable Energy Laboratory (NREL) took a major leap forward with the completed full buildout of Kestrel, the Office of Energy Efficiency and Renewable Energy's newest high-performance computing (HPC) system. Kestrel is already supporting science across the portfolio, bringing roughly 44 petaflops of computing power, which is more than five times the capacity of our previous supercomputer, Eagle. By delivering greater GPU capacity, Kestrel enables faster progress in artificial intelligence (AI) and opens new avenues in energy research - from defining long-term planning scenarios to accommodate a growing power system to material discovery to improving energy efficiency in photovoltaics (PV). Across the portfolio, research is being accelerated by Kestrel's impressive power. During FY24, 427 projects and more than 700 researchers used NREL's HPC, supporting the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy across 13 funding areas. Through these collaborations, researchers produced more than 450 technical outputs, including 195 articles in peer-reviewed publications, pushing the boundaries of science and engineering. This year's report features new sections spotlighting the expanding roles of Artificial Intelligence and Accelerated Computing. We also introduce an early career section to celebrate the accomplishments of our up-and-coming researchers, whose pioneering work is shaping the future of energy. We hope you enjoy the new insights and discoveries highlighted in these pages.

97 MATHEMATICS AND COMPUTING↗