High Performance Computing User Group Meeting - March 11, 2026
INL HPC team provided updates related to the INL HPC program and HPC systems for HPC User Group Quarterly Review - March 11, 2026
99 - GENERAL AND MISCELLANEOUS↗
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Toward digital design at the exascale: An overview of project ICECap
High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Stochastic optimization of GeantV code by use of genetic algorithms
GeantV is a complex system based on the interaction of different modules needed for detector simulation, which include transport of particles in fields, physics models simulating their interactions with matter and a geometrical modeler library for describing the detector and locating the particles and computing the path length to the current volume boundary. The GeantV project is recasting the classical simulation approach to get maximum benefit from SIMD/MIMD computational architectures and highly massive parallel systems. This involves finding the appropriate balance between several aspects influencing computational performance (floating-point performance, usage of off-chip memory bandwidth, specification of cache hierarchy, etc.) and handling a large number of program parameters that have to be optimized to achieve the best simulation throughput. This optimization task can be treated as a black-box optimization problem, which requires searching the optimum set of parameters using only point-wise function evaluations. Here, the goal of this study is to provide a mechanism for optimizing complex systems (high energy physics particle transport simulations) with the help of genetic algorithms and evolution strategies as tuning procedures for massive parallel simulations. One of the described approaches is based on introducing a specific multivariate analysis operator that could be used in case of resource expensive or time consuming evaluations of fitness functions, in order to speed-up the convergence of the black-box optimization problem.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
A Graphics Processing Unit (GPU) Approach to Large Eddy Simulation (LES) for Transport and Contaminant Dispersion
Recent advances in the development of large eddy simulation (LES) atmospheric models with corresponding atmospheric transport and dispersion (AT&D) modeling capabilities have made it possible to simulate short, time-averaged, single realizations of pollutant dispersion at the spatial and temporal resolution necessary for common atmospheric dispersion needs, such as designing air sampling networks, assessing pollutant sensor system performance, and characterizing the impact of airborne materials on human health. The high computational burden required to form an ensemble of single-realization dispersion solutions using an LES and coupled AT&D model has, until recently, limited its use to a few proof-of-concept studies. An example of an LES model that can meet the temporal and spatial resolution and computational requirements of these applications is the joint outdoor-indoor urban large eddy simulation (JOULES). A key enabling element within JOULES is the computationally efficient graphics processing unit (GPU)-based LES, which is on the order of 150 times faster than if the LES contaminant dispersion simulations were executed on a central processing unit (CPU) computing platform. JOULES is capable of resolving the turbulence components at a suitable scale for both open terrain and urban landscapes, e.g., owing to varying environmental conditions and a diverse building topology. In this paper, we describe the JOULES modeling system, prior efforts to validate the accuracy of its meteorological simulations, and current results from an evaluation that uses ensembles of dispersion solutions for unstable, neutral, and stable static stability conditions in an open terrain environment.
54 ENVIRONMENTAL SCIENCES↗
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules
Abstract Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN surrogate for molecular design requires large-scale graph datasets and is usually a time-consuming process. Recent advances in GPUs and distributed computing open a path to reduce the computational cost for GCNN training effectively. However, efficient utilization of high performance computing (HPC) resources for training requires simultaneously optimizing large-scale data management and scalable stochastic batched optimization techniques. In this work, we focus on building GCNN models on HPC systems to predict material properties of millions of molecules. We use HydraGNN, our in-house library for large-scale GCNN training, leveraging distributed data parallelism in PyTorch. We use ADIOS, a high-performance data management framework for efficient storage and reading of large molecular graph data. We perform parallel training on two open-source large-scale graph datasets to build a GCNN predictor for an important quantum property known as the HOMO-LUMO gap. We measure the scalability, accuracy, and convergence of our approach on two DOE supercomputers: the Summit supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the Perlmutter system at the National Energy Research Scientific Computing Center (NERSC). We present our experimental results with HydraGNN showing (i) reduction of data loading time up to 4.2 times compared with a conventional method and (ii) linear scaling performance for training up to 1024 GPUs on both Summit and Perlmutter.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Visualization of the Eastern Renewable Generation Integration Study: Preprint
The Eastern Renewable Generation Integration Study (ERGIS), explores the operational impacts of the wide spread adoption of wind and solar photovoltaics (PV) resources in the U.S. Eastern Interconnection and Quebec Interconnection (collectively, EI). In order to understand some of the economic and reliability challenges of managing hundreds of gigawatts of wind and PV generation, we developed state of the art tools, data, and models for simulating power system operations using hourly unit commitment and 5-minute economic dispatch over an entire year. Using NREL's high-performance computing capabilities and new methodologies to model operations, we found that the EI, as simulated with evolutionary change in 2026, could balance the variability and uncertainty of wind and PV at a 5-minute level under a variety of conditions. A large-scale display and a combination of multiple coordinated views and small multiples were used to visually analyze the four large highly multivariate scenarios with high spatial and temporal resolutions. state of the art tools, data, and models for simulating power system operations using hourly unit commitment and 5-minute economic dispatch over an entire year. Using NRELs high-performance computing capabilities and new methodologies to model operations, we found that the EI, as simulated with evolutionary change in 2026, could balance the variability and uncertainty of wind and PV at a 5-minute level under a variety of conditions. A large-scale display and a combination of multiple coordinated views and small multiples were used to visually analyze the four large highly multivariate scenarios with high spatial and temporal resolutions.
24 POWER TRANSMISSION AND DISTRIBUTION↗
A Synthesis Methodology for Intelligent Memory Interfaces in Accelerator Systems
Domain-specific systems improve the performance of a specific set of applications compared to general-purpose processing systems by deploying custom hardware accelerators. These hardware accelerators are generated using high-level synthesis (HLS) tools. The HLS tools enable a comprehensive design space exploration to optimize the compute performance of the generated accelerators. However, they often ignore the challenges of implementing the accelerators in a system-on-chip, particularly how the accelerators access memory. Our work introduces a buffering system design that improves accelerators' memory accesses by intelligently employing burst transactions to prefetch useful data from external memory to on-chip local buffers. Our design is dynamic, parametric, and transparent to the accelerators generated by HLS tools. We derive the buffering system parameters using appropriate compiler-based analysis passes and memory channel latency constraints. The proposed buffering system design results in, on average, 8.8x performance improvements while lowering memory channel utilization on average by 53.2% for a set of PolyBench kernels.
Limaye, Ankur M. (ORCID:0000000194062584)↗
Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the influence of conformational uncertainty in biomolecular solvation
Biomolecules exhibit conformational fluctuations near equilibrium states, inducing uncertainty in various biological properties in a dynamic way. We have developed a general method to quantify the uncertainty of target properties induced by conformational fluctuations. Using a generalized polynomial chaos (gPC) expansion, we construct a surrogate model of the target property with respect to varying conformational states. We also propose a method to increase the sparsity of the gPC expansion by defining a set of conformational “active space” random variables. With the increased sparsity, we employ the compressive sensing method to accurately construct the surrogate model. We demonstrate the performance of the surrogate model by evaluating fluctuation-induced uncertainty in solvent-accessible surface area for the bovine trypsin inhibitor protein system and show that the new approach offers more accurate statistical information than standard Monte Carlo approaches. Further more, the constructed surrogate model also enables us to directly evaluate the target property under various conformational states, yielding a more accurate response surface than standard sparse grid collocation methods. In particular, the new method provides higher accuracy in high-dimensional systems, such as biomolecules, where sparse grid performance is limited by the accuracy of the computed quantity of interest. Our new framework is generalizable and can be used to investigate the uncertainty of a wide variety of target properties in biomolecular systems.
coarse graining↗
Performance analysis of novel thermal storage integrated heat pump system in a residential building at the hot climate for demand flexibility
A novel thermal energy storage integrated heat pump system was proposed to reshape the electricity load profile of residential buildings while maintaining thermal comfort. High-fidelity computer simulations are needed for evaluating the feasibility of the proposed system. This study investigates the annual performance of the proposed system through Modelica-based system simulations. A rule-based control strategy was developed to shift the electric demand of a typical single-family house in Atlanta, GA from peak to off-peak hours to utilize the Time-of-Use electricity rate to lower the energy costs for conditioning the building. For comparison, a conventional air-source heat pump system serving the same building was also developed. Simulation results indicate that the proposed system is capable of shifting around 90% of the building's electricity consumption for meeting the thermal demand from peak to off-peak hours on a daily basis. In addition, the annual power consumption and operating cost for running the HVAC system can be reduced by 6% and 34%, respectively, compared with the conventional air-source heat pump.
Shi, Liang↗
UPS: Unified PMU-Data Storage System to Enhance T+D PMU Data Usability
The emerging distribution-level phasor measurement unit (D-PMU) is expected to play an important role in enhancing distribution system observability and situational-awareness. It is a demanding yet challenging task to develop advanced D-PMU data management and analytics tools to improve D-PMU data usability and further promote D-PMU projects deployment. This paper focuses on D-PMU data processing and storage. It presents a brief review of existing D-PMU data storage systems and points out their limitations on high-performance, flexibility, and scalability. To overcome the limitations, a unified PMU-data storage system (UPS) is proposed. Specifically, a unified I/O interface between storage servers and computing jobs is developed to effectively reduce the overhead of managing various computing jobs and data analytics over multiple storage infrastructures; and PMUCache with PMUCache partitioning and PMUCache replacement algorithms are designed to support in-situ data processing and shared distributed data storage and further serve the computing jobs/queries with different Quality of Service (QoS) requirements. Through a series of experiments, it is demonstrated that UPS achieves high performance on fast and big data processing and storage, and efficiently increases the flexibility and scalability of PMU data management systems.
42 ENGINEERING↗
NREL Sustainable Mobility: The Transportation World Beyond Tomorrow – Is Here Today!
NREL’s sustainable mobility research is moving beyond vehicles and roads, investigating the best way to get people and goods where they need to go with maximum convenience, efficiency, and affordability while minimizing traffic congestion. Integrated research efforts span a variety of technologies—connected and autonomous vehicles and infrastructure; new materials and devices for top performance, efficiency, reliability, and durability; high-performance computing and machine learning; controls that integrate vehicles with energy, road, communication, building, and mass-transit systems; communities of the future, from rural to megacities; and consumer behavior and new models of car ownership.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Studying the Impact of Distributed Solar PV on Power Systems Using Integrated Transmission and Distribution Models
Rapid growth of distributed energy resources has prompted increasing interest in integrated Transmission (T) and Distribution (D) modeling. This paper presents the results of a distributed generation from solar photovoltaics (DGPV) impact assessment study that was performed using a synthetic T &D model. The primary objective of the study was to present a new approach for DGPV impact assessment, where along with detailed models of transmission and distribution networks, consumer loads were modeled using the physics of end-use equipment, and DGPV was geographically dispersed and connected to the secondary distribution networks. The study highlights (i) how a lack of DGPV forecasting can increase the Area Control Error (ACE) at the transmission level for high penetration levels; and (ii) how capturing transmission voltage changes using integrated T &D can change simulated distribution voltage profiles and voltage regulator operations between integrated T &D and distribution-only simulations.
14 SOLAR ENERGY↗
buhito
buhito is a Python library for graph analysis and machine learning. Graphs can represent networks with objects as nodes and their relationships as edges. buhito focuses on graphlet methods that study graphs through enumerating their component subgraphs to enable interpretable and fast models of complex systems. The package provides tools for different algorithmic designs for computing, analyzing, and applying graphlets to research problems such as machine learning, data compression, and anomaly detection in graph-structured data. A central feature is performing decomposition data analysis on graphs for machine learning models. Implemented in Python and built upon open-source scientific libraries such as NetworkX, NumPy, and SciPy, buhito provides high-performance methods for researchers exploring the mathematical and computational foundations of graphlet analysis applicable to systems of different sizes.
Pimonova, Yulia↗
Modeling performance of data collection systems for high-energy physics
Exponential increases in scientific experimental data are outpacing silicon technology progress, necessitating heterogeneous computing systems—particularly those utilizing machine learning (ML)—to meet future scientific computing demands. The growing importance and complexity of heterogeneous computing systems require systematic modeling to understand and predict the effective roles for ML. We present a model that addresses this need by framing the key aspects of data collection pipelines and constraints and combining them with the important vectors of technology that shape alternatives, computing metrics that allow complex alternatives to be compared. For instance, a data collection pipeline may be characterized by parameters such as sensor sampling rates and the overall relevancy of retrieved samples. Alternatives to this pipeline are enabled by development vectors including ML, parallelization, advancing CMOS, and neuromorphic computing. By calculating metrics for each alternative such as overall F1 score, power, hardware cost, and energy expended per relevant sample, our model allows alternative data collection systems to be rigorously compared. We apply this model to the Compact Muon Solenoid experiment and its planned high luminosity-large hadron collider upgrade, evaluating novel technologies for the data acquisition system (DAQ), including ML-based filtering and parallelized software. The results demonstrate that improvements to early DAQ stages significantly reduce resources required later, with a power reduction of 60% and increased relevant data retrieval per unit power (from 0.065 to 0.31 samples/kJ). However, we predict that further advances will be required in order to meet overall power and cost constraints for the DAQ.
Olin-Ammentorp, Wilkie (ORCID:0000000224729862)↗
Evaluation of distributed process-based hydrologic model performance using only a priori information to define model inputs
Fully distributed, integrated surface–subsurface hydrological models (ISSHMs) have seen renewed interest due to availability of better software, high performance computing facilities, and high-resolution, spatially extensive data products. ISSHMs are valuable as tools for advancing system understanding as they can resolve multiple processes defined on the plot scale including three-dimensional interaction of surface water and groundwater. Here, we evaluated the performance of an ISSHM, the Advanced Terrestrial Simulator (ATS), on seven diverse catchments across the continental US using widely available data products to define model inputs without calibration. We compare the ATS-simulated streamflow and evapotranspiration with gauge observations and MODIS-derived evapotranspiration, respectively. Using the Kling-Gupta Efficiency (KGE) as metric, ATS with default data products performed reasonably well at 6 of 7 catchments for streamflow. However, in one of those 6 catchments ATS had poor performance on baseflow and ATS’s overall performance was thus judged to be inadequate despite the acceptable KGE. ATS performance for evapotranspiration was good in all 7 catchments using default data products. In the two catchments where ATS streamflow performance using default data products was not acceptable, the performance was significantly improved by using local information on subsurface properties below the soil. We also compare the model-simulated streamflow and evapotranspiration with the Sacramento soil moisture accounting (SAC-SMA) model, a semi-distributed model that was calibrated on a catchment-by-catchment basis. Uncalibrated ATS performance is comparable to the calibrated SAC-SMA model in terms of streamflow while ATS performance is similar to or better (much better in certain catchments) in reproducing MODIS-derived evapotranspiration. Reasonably good performance of ATS without catchment-specific calibration provides new confidence in the ISSHM class of models and community data products as tools for advancing understanding of watershed function in a changing environment.
54 ENVIRONMENTAL SCIENCES↗
Robust Combined Heat and Hybrid Power (CHHP) for High Electrical Efficiency Cogeneration
Georgia Tech (Prime Recipient), the University of Texas at El Paso (UTEP) and the National Energy Technology Laboratory (NETL) investigated a hybrid fuel cell/ gas turbine system concept as a combined heat and hybrid power (CHHP) system for both robust and high power-to-process heat ratio cogeneration. The novelty of the proposed system entailed the distinct, elevated electrical efficiencies it maintains while simultaneously supporting a broad span of heating needs (e.g., supply temperatures) demanded across variable heat loads. The scope included: 1) leveraging a pioneering national lab facility configured for dynamic system operability development of hybrid fuel cell/gas turbine cycles; 2) enabling technology development to adjust and modulate the quality and quantity of thermal supply to bottoming heat loads via novel extreme temperature gas bypass valves. Hybrid fuel cell/gas turbine systems have primarily been reduced-to-practice in a constrained (e.g., initial proof-of-concept) manner and have still demonstrated considerable electrical efficiencies. However, these pre-pilot systems have focused upon electrical efficiencies and electrical power generation as the exclusive energy demand. Such hybrid systems had not been extensively researched or developed for flexible and variable operation consisting of both power and heat demands; however, these variable combined power and heat demands are characteristic of many types of manufacturers such as animal/poultry processing, bakeries and milk/flour/pastry manufacturing, textile mills, and electrochemical processing. Commercially, developing the system into a working combined heat and power system benefits these types of manufacturers by allowing them to meet their power and heat demands at a lower cost, higher efficiency, and/or through onsite generation. Therefore, the technical scope of this project was largely to study and facilitate these hybrid systems as combined heat and hybrid power (CHHP) systems that include dynamic operability for variable heat and power loads and/or grid dynamics for various types of manufacturers. Simulation results were used to predict the performance of the CHHP system and conceptually develop it to achieve desired dynamic operability. Experimentally, the primary goal was to design, manufacture, and experiment upon a high-temperature bypass valve. Experimental data included air mass flow rates through the valve orifice when the valve was changed to variable extent between fully closed and fully open. The experimental data was then used to create a semi-empirical computational model of the bypass valve. Concluded simulation goals for the research included developing computational heat exchanger models for the hybrid system inclusive of the bottoming heat exchanger and the recuperative heat exchanger, and then combining the computational recuperator model with the computational valve model. Afterwards, the computational models were then integrated to predict the dynamic operation of hybrid fuel cell/gas turbine cycles throughout a design space and reporting such. The scope stated in the preceding paragraph was packaged into five specific goals: 1) enabling the simulation of dynamic combined heat and power through the creation of computational, modular heat exchanger models; 2) simulation and exploration of the CHHP system’s performance by integrating the heat exchanger models with the national lab’s pre-existing hybrid system (computational) simulation, but without the recuperator bypass valve concept in order to initially determine how the (baseline) system behaves and can be controlled in order to meet variable heat and power demands; 3) development and initial deployment of the high-temperature recuperator bypass valve technology in order to confirm and characterize the approach; 4) usage of the experimental data for the valve to create a semi-empirical computational model for the bypass valve which could then be combined with the heat exchanger computational models; 5) repeat of the second task of simulating and exploring the system’s performance, but this time including the bypass valve to resolve its efficacy. Tasks were successfully completed, and the general notion of flexibly operating, high electrical efficiency CHHP was further corroborated. Supportive details are provided in the report.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver
We describe a number of recently developed techniques for improving the performance of large-scalenuclear configuration interaction calculations on high performance parallel computers. We show thebenefit of using a preconditioned block iterative method to replace the Lanczos algorithm that hastraditionally been used to perform this type of computation. The rapid convergence of the block iterativemethod is achieved by a proper choice of starting guesses of the eigenvectors and the construction of aneffective preconditioner. These acceleration techniques take advantage of special structure of the nuclearconfiguration interaction problem which we discuss in detail. The use of a block method also allows usto improve the concurrency of the computation, and take advantage of the memory hierarchy of modernmicroprocessors to increase the arithmetic intensity of the computation relative to data movement. Wealso discuss the implementation details that are critical to achieving high performance on massivelyparallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to threetimes faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.
Shao, Meiyue↗
An Integrated Software Package to Enable Predictive Simulation Capabilities
The power grid is increasing in complexity due to the deployment of smart grid technologies. Such technologies vastly increase the size and complexity of power grid systems for simulation and modeling. This increasing complexity necessitates not only the use of high-performance-computing (HPC) techniques, but a smooth, well-integrated interplay between HPC applications. This paper presents a new integrated software package that integrates HPC applications and a web-based visualization tool based on a middleware framework. This framework can support the data communication between different applications. Case studies with a large power system demonstrate the predictive capability brought by the integrated software package, as well as the better situational awareness provided by the web-based visualization tool in a live mode. Test results validate the effectiveness and usability of the integrated software package.
Chen, Yousu↗