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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Pufferscale: Rescaling HPC Data Services for High Energy Physics Applications

User-space HPC data services are emerging as an appealing alternative to traditional parallel file systems, because of their ability to be tailored to application needs while eliminating unnecessary overheads incurred by POSIX compliance. The High Energy Physics (HEP) community is progressively turning towards such services to enable high-throughput accesses under heavy concurrency to billions of event data produced by instruments and consumed by subsequent analysis workflows. Such services would benefit from the possibility to be rescaled up and down to adapt to changing workloads, as experimental campaigns progress, in order to optimize resource usage. This paper formalizes rescaling a distributed storage system as a multi objective optimization problem considering three criteria: load balance, data balance, and duration of the rescaling operation. We propose a heuristic for rapidly finding a good approximate solution, while allowing users to weight the criteria as needed. The heuristic is evaluated with Pufferscale, a new rescaling manager for microservice-based distributed storage systems. To validate our approach in a real-world ecosystem, we showcase the use of Pufferscale as a means to enable storage malleability in the HEPnOS storage system for HEP applications.

Distributed Storage System↗
DOE OSTI2026

Dataset of Generative AI Workload Power Profiles

This dataset provides a collection of high-resolution (5/10 Hz or every 0.2/0.1 seconds) power consumption profiles for generative artificial intelligence (GenAI) workloads executed on NLR's High Performance Computing (HPC) platform Kestrel. The dataset also includes examples of representative whole-facility power profiles generated using a bottom-up, event-driven, data center energy model . This dataset is designed to support research in energy modeling, infrastructure planning, energy system integration, and sustainability analysis for AI-driven computing systems. The dataset captures time-resolved electrical power measurements across a diverse set of configurations, including variations in job type (inference vs. training), workload (LLM vs. image generation), datasets, and number of compute nodes. Power traces are provided in a standardized format and include both raw/instantaneous and aggregated files. Each profile is accompanied by metadata describing workload parameters, enabling reproducibility and cross-study comparison. The dataset is intended for use in applications such as data center infrastructure planning, energy modeling, demand response and grid impact studies, and development and validation of system-level simulation tools. By making these workload-specific power profiles publicly available, this dataset aims to address the current lack of open, empirical energy data for generative AI systems and to facilitate transparent, reproducible research on the energy and environmental impacts of large-scale AI deployment. If you use this dataset, please cite the associated publication: Vercellino et al., “Measurement of Generative AI Workload Power Profiles for Whole-Facility Data Center Infrastructure Planning,” arXiv:2604.07345 (2026).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Parallel I/O Evaluation Techniques and Emerging HPC Workloads: A Perspective

Emerging workloads such as artificial intelligence, big data analytics and complex multi-step workflows alongside future exascale applications are anticipated future HPC workloads, which will result in a more diverse I/O system workload and even less predictable I/O behavior and access patterns. Along with the ever increasing gap between the compute and storage performance capabilities, the in-depth understanding of extreme-scale I/O behavior and the I/O performance modeling and prediction are essential tools of the large-scale I/O evaluation process for addressing the needs of extreme-scale hybrid workloads. In this survey article, we focus on the state-of-the-art of the I/O behavior and performance analysis process for HPC systems in a 5-year time window and identify future research challenges.

Neuwirth, Sarah↗
DOE OSTI2022

A Case For Intra-rack Resource Disaggregation in HPC

The expected halt of traditional technology scaling is motivating increased heterogeneity in high-performance computing (HPC) systems with the emergence of numerous specialized accelerators. As heterogeneity increases, so does the risk of underutilizing expensive hardware resources if we preserve today’s rigid node configuration and reservation strategies. This has sparked interest in resource disaggregation to enable finer-grain allocation of hardware resources to applications. However, there is currently no data-driven study of what range of disaggregation is appropriate in HPC. To that end, we perform a detailed analysis of key metrics sampled in NERSC’s Cori, a production HPC system that executes a diverse open-science HPC workload. In addition, we profile a variety of deep-learning applications to represent an emerging workload. We show that for a rack (cabinet) configuration and applications similar to Cori, a central processing unit with intra-rack disaggregation has a 99.5% probability to find all resources it requires inside its rack. In addition, ideal intra-rack resource disaggregation in Cori could reduce memory and NIC resources by 5.36% to 69.01% and still satisfy the worst-case average rack utilization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Business Case Analysis for Artificial Intelligence-Large Language Model Technology Integration

AI-assisted processes are expected to enhance operational efficiency and improve decision-making, supporting the long-term economic viability of nuclear power plants. However, detailed business analyses of AI-generated cost savings are rarely performed. Given the recent industry interest in Large Language Model (LLM), the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program has conducted a comprehensive business case analysis of LLM Artificial Intelligence (AI) implementation in nuclear plant engineering workflows. The research employed three complementary business case approaches to evaluate impact of an LLM, using three representative engineering processes as use-cases: Boric Acid Corrosion (BAC) Evaluations, Maintenance Rule Evaluations, and 10 CFR 50.59 Screenings. Through detailed workload analyses and structured interviews, the study quantified significant efficiency improvements ranging from 11% to 59% across these processes. The research further considers how these efficiency gains could translate into tangible reliability improvements through enhanced engineering capacity. Analysis of historical plant trip data indicates that enabling engineers to focus on proactive reliability activities could provide substantial financial benefits through avoided outages, potentially generating greater value than the direct efficiency improvements alone. By documenting successful applications, implementation challenges, and strategic opportunities, this research provides nuclear utilities with a practical framework for evaluating the value of AI technology to support long-term operations through advanced digital technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

SYMBIOSYS: A Methodology for Performance Analysis of Composable HPC Data Services

Microservices are a powerful new way of building, customizing, and deploying distributed services owing to their flexibility and maintainability. Several large-scale distributed platforms have emerged to serve the growing needs of data-centric workloads and services in commercial computing. Concurrently, high-performance computing (HPC) systems and software are rapidly evolving to meet the demands of diversified applications and heterogeneity. The interplay of hardware factors, software configuration parameters, and the flexibility offered with a microservice architecture makes it nontrivial to estimate the optimal service instantiation for a given application workload. Further, this problem is exacerbated when considering that these services operate in a dynamic and heterogeneous HPC environment. An optimally integrated service can be vastly more performant than a haphazardly integrated one. Existing performance tools for HPC either fail to understand the request-response model of communication inherent to microservices or they operate within a narrow scope, limiting the insight that can be gleaned from employing them in isolation. We propose a methodology for integrated performance analysis of HPC microservices frameworks and applications called SYMBIOSYS. We describe its design and implementation within the context of the Mochi framework. This integration is achieved by combining distributed callpath profiling and tracing with a performance data exchange strategy that collects fine-grained, low-level metrics from the RPC communication library and network layers. The result is a portable, low-overhead performance analysis setup that provides a holistic profile of the dependencies among microservices and how they interact with the Mochi RPC software stack. Using HEPnOS, a production-quality Mochi data service, we demonstrate the low-overhead operation of SYMBIOSYS at scale and use it to identify the root causes of poorly performing service configurations.

microservices↗
DOE OSTI2024

The ATLAS Workflow Management System Evolution in the LHC Run3 and towards the High-Luminosity LHC era

The ATLAS experiment has 18+ years of experience using workload management systems to deploy and develop workflows to process and to simulate data on the distributed computing infrastructure. Simulation, processing and analysis of LHC experiment data require the coordinated work of heterogeneous computing resources. In particular, the ATLAS experiment utilizes the resources of 250 computing centers worldwide, the power of supercomputing centres, and national, academic and commercial cloud computing resources. In this contribution, we present new techniques for cost-effectively improving efficiency introduced in workflow management system software. The evolution from a mesh framework to new types of computing facilities such as cloud and HPCs is described, as well as new types of production and analysis workflows.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Using Apptainer in a Pilot-based Distributed Workload

GlideinWMS is a pilot and pressure-based workload manager for distributed scientific computing. Many experiments like CMS and Fermilab’s Neutrino experiments use it to provision elastic clusters for their analysis and simulations, split into close to a million concurrent jobs. Most user jobs require containers, and the pilots use Apptainer to set up the desired platform. For the pilots that run as regular batch jobs, Apptainer is safer, lighter, and easier to use than other containerization solutions. Many images used by the pilots are expanded SIF images distributed via the CernVM-FS: this combination is very efficient. At Fermilab, for example, we store on GitHub Dockerfiles that mimic the platform in the worker nodes of local clusters. GitHub workflows build and push the images to Docker Hub, and a service periodically pulls and converts them to the expanded SIF images in the CernVM-FS, so the scientists can find a familiar environment everywhere. Apptainer has also been used to run services inside the pilot jobs, like benchmarks that characterize the worker node being used, or a Triton Inference Server that allows sharing a GPU with all the jobs that run in parallel on a node.

Mambelli, Marco [Fermilab] (ORCID:0000000294892681↗
DOE OSTI2023

A Task Based Approach for Co-Scheduling Ensemble Workloads on Heterogeneous Nodes

Scientific workflows consist of multiple, connected applications, with data and results flowing from one to another in a pipeline. Traditionally, such workflows are executed in sequential order, storing intermediate data in storage disks. Co-scheduling application workflows concurrently on the same compute nodes would greatly reduce the cost of moving data to/from storage and allow real-time analysis of intermediate results. Nevertheless, most parallel programming runtimes do not allow seamless integration of various applications in a scientific workflow, in part due to the complexity of managing data and resources. The situation is even more complicated for heterogeneous systems. In this work we extend the Minos Computing Library (MCL) runtime to accelerate pipe-lined and parallel workloads where multiple applications are running in the same system. MCL’s asynchronous task library and runtime dynamically manages resources to allow co-scheduling of multiple processes sharing heterogeneous resources. In addition, we design a custom ex- tension of the Open Compute Language (OpenCL) to enable multiple processes to share device memory. We enable MCL to coordinate these shared buffers to allow for easy, fast data sharing between applications. Using malleable micro-benchmarks and two application workflows that combine scientific simulation and AI-based analysis, we show that our method outperforms traditional approaches.

Index Terms—Parallel systems, Scheduling and Task ↗
DOE OSTI2020

AWB-GCN: A Graph Convolutional Network Accelerator with Runtime Workload Rebalancing

The recent development of deep learning has been mostly focusing on Euclidean data, such as images, videos, audios, etc. However, most real-world information and relation are often expressed as graphs. To efficiently learn from graph data, graph convolutional networks (GCNs) emerge as a promising approach, showing advantages in several practical applications such as social network analysis, knowledge discovery, 3D modeling, motion capturing, etc. Real-world graphs are usually extremely large and imbalanced, posting significant performance demand and design challenges on the hardware dedicated for GCN inference. In this paper, we propose an architecture design called UW-GCN to accelerate graph convolutional network inference. To tackle the major performance bottleneck from workload imbalance, we propose dynamic neighborhood stealing and remote chunk shuffling techniques, relying on hardware flexibility to achieve hardware auto-tuning under negligible area or delay overhead. Specifically, UW-GCN is able to smartly profile the sparse graph pattern while continuously adjusting the workload distribution via routing reconfiguration among parallel processing elements (PEs). The ideal configuration is then reused in the remaining iterations. To the best of our knowledge, this is the first accelerator design particularly for GCN and the first work relying on hardware auto-tuning, which is normally based on software, to achieve near-optimal workload balance in processing sparse structures.

Geng, Tong↗
DOE OSTI2022

ARETE: Accurate Error Assessment via Machine Learning-Guided Dynamic-Timing Analysis

Nanometer circuits are increasingly prone to timing errors, escalating the need for fault injection frameworks to accurately evaluate their impact on applications. Here in this paper, we propose ARETE, a novel cross-layer, fault-injection framework that combines dynamic-binary instrumentation with machine learning-guided dynamic-timing analysis. ARETE enables accurate fault-injection into any application by estimating the location of the injecting errors via dynamic-timing analysis. To accelerate fault-injection, we develop a novel, data-aware, machine learning-based mechanism that dynamically pre-selects the error-prone instructions and limits the application of the costly dynamic-timing analysis only to them. To evaluate ARETE's accuracy, our fully automated toolflow is configured to support fault-injection based on detailed post-layout gate-level simulations as well as via existing workload-agnostic error models. Our results for various workloads, including an autonomous-driving library, show that the location and time of injected errors performed by ARETE, is 89.9% consistent with fault-injection based on full gate-level simulation. On average, ARETE executes 84.6x faster than gate-level simulation and at a cost of 3.4% loss in the program output quality estimation. When compared to the existing statistical fault-injection tools that are based on workload-agnostic error models, ARETE improves the accuracy of fault-injection rate and output quality estimation by 143.9% and 40.4% on average, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Evaluating HPC Scheduling Strategies for Urgent Workloads

Scientific computing centers increasingly face workloads with diverse urgency requirements, driven by applications that demand rapid or even immediate execution. Appropriately configured scheduling policies can significantly improve both user satisfaction and overall cluster utilization. In this work, we present a systematic analysis of scheduler configurations under scenarios where a fraction of jobs have urgent computing needs. We evaluate multiple job scheduling simulators, develop a lightweight job-submission emulation framework, and create tools to analyze and visualize the resulting scheduling data. Our study identifies key trade-offs between responsiveness, fairness, and efficiency, and offers a set of practical scheduling configurations (particularly for Slurm) that can be tailored to HPC environments supporting mixed-urgency workloads.

Maheshwari, Ketan [ORNL] (ORCID:000000033800662X)↗
DOE OSTI2024

A Digital Twin Framework for Liquid-cooled Supercomputers as Demonstrated at Exascale

We present ExaDigiT, an open-source framework for developing comprehensive digital twins of liquid-cooled supercomputers. It integrates three main modules: (1) a resource allocator and power simulator, (2) a transient thermo-fluidic cooling model, and (3) an augmented reality model of the supercomputer and central energy plant. The framework enables the study of "what-if" scenarios, system optimizations, and virtual prototyping of future systems. Using Frontier as a case study, we demonstrate the framework's capabilities by replaying six months of system telemetry for systematic verification and validation. Such a comprehensive analysis of a liquid-cooled exascale supercomputer is the first of its kind. ExaDigiT elucidates complex transient cooling system dynamics, runs synthetic or real workloads, and predicts energy losses due to rectification and voltage conversion. Throughout our paper, we present lessons learned to benefit HPC practitioners developing similar digital twins. We envision the digital twin will be a key enabler for sustainable, energy-efficient supercomputing.

Brewer, Wes↗
DOE OSTI2022

Access Patterns and Performance Behaviors of Multi-layer Supercomputer I/O Subsystems under Production Load

Scientific computing workloads at HPC facilities have been shifting from traditional numerical simulations to AI/ML applications for training and inference while processing and producing ever-increasing amounts of scientific data. To address the growing need for increased storage capacity, lower access latency, and higher bandwidth, emerging technologies such as non-volatile memory are integrated into supercomputer I/O subsystems. With these emerging trends, we need a better understanding of the multilayer supercomputer I/O systems and ways to use these subsystems efficiently. In this work, we study the I/O access patterns and performance characteristics of two representative supercomputer I/O subsystems. Through an extensive analysis of year-long I/O logs on each system, we report new observations in I/O reads and writes, unbalanced use of storage system layers, and new trends in user behaviors at the HPC I/O middleware stack.

Bez, JL↗
DOE OSTI2024

Distributed Machine Learning Workflow with PanDA and iDDS in LHC ATLAS

Machine Learning (ML) has become one of the important tools for High Energy Physics analysis. As the size of the dataset increases at the Large Hadron Collider (LHC), and at the same time the search spaces become bigger and bigger in order to exploit the physics potentials, more and more computing resources are required for processing these ML tasks. In addition, complex advanced ML workflows are developed in which one task may depend on the results of previous tasks. How to make use of vast distributed CPUs/GPUs in WLCG for these big complex ML tasks has become a popular research area. In this paper, we present our efforts enabling the execution of distributed ML workflows on the Production and Distributed Analysis (PanDA) system and intelligent Data Delivery Service (iDDS). First, we describe how PanDA and iDDS deal with large-scale ML workflows, including the implementation to process workloads on diverse and geographically distributed computing resources. Next, we report real-world use cases, such as HyperParameter Optimization, Monte Carlo Toy confidence limits calculation, and Active Learning. Finally, we conclude with future plans.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Asynchronous and Load-Balanced Union-Find for Distributed and Parallel Scientific Data Visualization and Analysis

We present a novel distributed union-find algorithm that features asynchronous parallelism and k-d tree based load balancing for scalable visualization and analysis of scientific data. Applications of union-find include level set extraction and critical point tracking, but distributed union-find can suffer from high synchronization costs and imbalanced workloads across parallel processes. In this study, we prove that global synchronizations in existing distributed union-find can be eliminated without changing final results, allowing overlapped communications and computations for scalable processing. We also use a k-d tree decomposition to redistribute inputs, in order to improve workload balancing. We benchmark the scalability of our algorithm with up to 1,024 processes using both synthetic and application data. Here, we demonstrate the use of our algorithm in critical point tracking and super-level set extraction with high-speed imaging experiments and fusion plasma simulations, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Toward a Seamless Integration of Computing, Experimental, and Observational Science Facilities: A Blueprint to Accelerate Discovery

The Department of Energy, Office of Science operates world-leading facilities for experimental, observational, and computational science. DOE supercomputing facilities will reach performance at the scale of ExaFLOPs in the coming years, enabling new vistas of scale and precision for large scale simulations and data analysis. Experimental scientific facilities are undergoing similar upgrades that will lead to higher data rates and correspondingly larger computational demands, and will increase the need for near-real-time processing and resilient support for more complex workflows. A transformation of science is underway, with workloads at supercomputing facilities increasingly driven by this explosion of data from instruments and experimental facilities, as well as the accelerating use of Artificial Intelligence (AI) as a tool for scientific discovery. A seamless integration of computing, networking, instruments, and experimental facilities is required to support these emerging workloads and open up a new frontier of U.S. leadership in scientific discovery. We propose to accomplish this by providing frictionless access to the ASCR supercomputing facilities. We describe our vision of combining the power of ASCR supercomputers and networking infrastructure into an integrated scalable fabric, available to end user scientists via interfaces that aim to automate and simplify access to high performance computing systems. This will enable unprecedented computational science capabilities for experimental and observational facilities, and will create new opportunities to combine large simulations and modeling with experimental facility data analysis. This blueprint for creating an integrated network of computational and experimental facilities will provide an enriched discovery environment and open doors for new scientific communities to access the DOE’s world-leading computing and networking capabilities.

97 MATHEMATICS AND COMPUTING↗