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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Queue wait time prediction in high performance computing (HPC) systems

High Performance Computing (HPC) systems are critical enablers for groundbreaking scientific research across various domains. Efficient resource allocation, facilitated by job scheduling, is paramount for maximizing the utilization of HPC systems. However, the variability in wait times for queued jobs poses challenges for users, necessitating accurate job wait time estimation. This paper explores the influence of job characteristics, including job size (the number of nodes requested and walltime), the queue to which the job is submitted and other resource requirements, on job wait times in leadership-class HPC systems. Focusing on the Theta Cray XC40 and Polaris machines at Argonne National Laboratory, the study evaluates the performance of different supervised learning algorithms in predicting job wait times. It also evaluates the impact of data preprocessing, including outlier detection, Principal Component Analysis (PCA), and feature selection, on the performance of wait time prediction models. The findings reveal insights into the relationship between job characteristics and wait times, offering a foundation for optimizing resource allocation and enhancing user experience. The methodologies and tools developed in this study are adaptable to other leadership-class HPC systems, providing a valuable contribution to the broader HPC community aiming to improve job scheduling efficiency and user satisfaction.

Okafor, Nwamaka↗
DOE OSTI2025

Designing FAIR Workflows at OLCF: Building Scalable and Reusable Ecosystems for HPC Science

High Performance Computing (HPC) centers, such as the Oak Ridge Leadership Computing Facility (OLCF), provide advanced infrastructure that enables scientific research at extreme scale. These centers operate with unique hardware configurations, specialized software environments, and elevated security re quirements that differ substantially from what most users encounter on their local systems. As a result, users often develop customized digital artifacts that are tightly coupled to the specific configuration of a given HPC center. Although necessary, this practice can lead to significant duplication of effort as multiple users independently create similar solutions to common problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Data Center Immersion Cooling: A Case Study and Summary of High-Performance Computing Cooling Technologies

The future of High Performance Computing (HPC) is carved out for all high-performance facilities. As computer processing increases exponentially, especially with the demand for AI training, more speed will equate to more computing density and ultimately more power draw and resource demand. Sandia National Laboratories has not seen or known of anything that would lead us to think this might change in the next 5 to 10 years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Scaling the memory wall using mixed-precision - HPG-MxP on an exascale-class machine

Mixed-precision algorithms have been proposed as a way for scientific computing to benefit from some of the gains seen for AI on recent high performance computing (HPC) platforms. A few applications dominated by dense matrix operations have seen substantial speedups by utilizing low precision formats such as FP16. However, a majority of scientific simulation applications are memory bandwidth limited. Beyond preliminary studies, the practical gain from using mixed-precision algorithms on a given high-performance computing (HPC) system is largely unclear. The High Performance GMRES Mixed Precision (HPG-MxP) benchmark has been proposed to measure the useful performance of a HPC system on sparse matrix-based mixed-precision applications. In this work, we present an implementation of the HPG-MxP benchmark for an exascale system and describe our algorithm enhancements. We show for the first time a speedup of 1.6x using a combination of double- and single-precision keeping the same residual level on modern GPU-based supercomputers.

Kashi, Aditya [ORNL] (ORCID:0000000325893792)↗
DOE OSTI2026

Oak Ridge Computing Academy: An HPC cluster deployment and management pilot

The High Performance Computing Technologies (HPCT) course is a hands-on High Performance Computing (HPC) cluster deployment and management training program offered as part of the International School for Advanced Studies (SISSA) and the International Center for Theoretical Physics (ICTP) Master in High Performance Computing (MHPC) specialization. Here, this training program introduces students to key concepts in cluster configuration. which include networking, software stack provisioning, job scheduling, and monitoring. The publicly available course materials feature several examples and underlying methods that are broadly applicable to cluster deployment and management. This paper discusses the design of a new workforce development program at the Oak Ridge National Laboratory that is based on HPCT, the Oak Ridge Computing Academy (ORCA). The ORCA pilot program was hosted by the Oak Ridge Leadership Computing Facility (OLCF) in Summer 2025. As a part of this discussion, HPCT and ORCA course contents and infrastructure are outlined, ORCA participant experiences are detailed, and potential opportunities for improvement are discussed.

Education↗
DOE OSTI2025

High Energy Physics Network Requirements Review: Final Report, July 2024–December 2024

The world-class research infrastructure at the US Department of Energy (DOE) Office of Science (SC) provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance the core DOE mission in science and technology for its SC program to stimulate rich scientific discoveries and enhance its innovation ecosystem. Research communities gather and flourish around each user facility, bringing together new and enhanced perspectives. The continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by the SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high-performance data, networking, and computing solutions. The ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements review methodology. Between July and December 2024, the Energy Sciences Network (ESnet) and the Office of High Energy Physics (HEP) of the DOE-SC organized an ESnet requirements review of HEP-supported program activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about its relationship to the HEP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Mathematical Models and Numerical Methods for High-Fidelity Simulation of Ignition of Reactive Mixtures by Nanosecond Plasma Discharges in Realistic Configurations

We present a newly developed framework for the numerical simulation of ignition of reactive mixtures using single or repeated nanosecond discharge pulses. The framework builds upon the AMReX library, using the existing compressible solver PeleC and low-Mach solver PeleLMeX and allowing for adaptive mesh refinement, complex geometries, and execution on next-generation high-performance computing (HPC) systems. High-fidelity elementary models are adopted for weakly-ionised plasma discharges with significant energy deposition, consistent with nanosecond discharge pulses, and then implemented in the solver. The treatment of non-thermal electrons and charged species, thermodynamics of non-equilbrium species, plasma kinetics, limiting time scales, and boundary conditions for charged species are discussed and addressed for computational efficiency. The framework is demonstrated for three relevant applications: single and multi-pulse discharges in air, single pulse ignition of an ethylene/air mixture, and a three-dimensional plasma discharge in air with temperature stratification. The successful application of the framework demonstrates the feasibility of high-fidelity simulation of ignition of air/hydrocarbon mixtures in three-dimensions with multiple discharge pulses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

2020 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is essential for addressing the increasingly complex national workforce demands stemming from the growth of computational science and engineering challenges. Computational science and engineering (CSE) takes a multidisciplinary approach that utilizes scientific computing to tackle practical problems and provide technical tools across the spectrum of scientific discovery. The DOE CSGF specifically highlights high-performance computing (HPC) as a critical enabling technology in CSE, driving advancements in science and engineering that are vital to both the DOE and the broader economy. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines have been transformed through the augmentation of scientific observation via HPC. At government laboratories, academic institutions, and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, quantum information systems, fusion-reactor design, machine learning, additive manufacturing, nano materials for next-generation batteries and transistors, and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing. Computational biology, machine learning, and quantum computing are among the subjects that began to swell in the ranks of CSGF applicants before the labs were hiring as high a percentage of employees in these categories.” The explosion of scientific and technological data has heightened the demand for advanced high-performance computing (HPC) to transform these data into meaningful scientific insights. As access to vast amounts of data increases, the fields of Machine Learning and Artificial Intelligence are experiencing a resurgence, enhancing the established practices of computational modeling and simulation. In its September 2020 subcommittee report on "AI/ML, Data Intensive Science, and High-Performance Computing," the DOE Advanced Scientific Computing Advisory Committee (ASCAC) specifically called for a fellowship program to train computational and data scientists to address exascale and data-intensive computing challenges. This integration of empirical and theoretical modeling will increasingly guide federal policymakers in making decisions that impact American society and future generations. It demands a workforce of highly skilled and intellectually agile computational scientists capable of navigating the rapid advancements in scientific computing within the DOE National Laboratory research environment. The DOE CSGF program has consistently addressed this critical need.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Leveraging Pre-Built Catalogs and Object-Level Scheduling to Eliminate I/O Bottlenecks in HPC Environments

Modern High-Performance Computing (HPC) environments face mounting challenges due to the shift from large to small file datasets, along with an increasing number of users and parallelized applications. As HPC systems rely on Parallel File Systems (PFS), such as Lustre for data processing, performance bottlenecks stemming from Object Storage Target (OST) contention have become a significant concern. Existing solutions, such as LADS with its object-level scheduling approach, fall short in large-scale HPC environments due to their inability to effectively address metadata I/O bottlenecks and the growing number of I/O processes. This study highlights the pressing need for a comprehensive solution that tackles both OST contention and metadata I/O challenges in diverse HPC workloads. To address these challenges, we propose SwiftLoad, an object-level I/O scheduling framework that leverages a metadata catalog to enhance the performance and efficiency of parallel HPC utilities. The adoption of the metadata catalog mitigates the metadata I/O bottlenecks that commonly occur in HPC utilities, a challenge that is particularly pronounced in object-level I/O scheduling. SwiftLoad addresses OST contention and the uneven distribution of I/O processes across different OSTs through mathematical modeling and incorporates a Loader Configuration Module to regulate the number of I/O processes. Evaluated with two representative utilities—data deduplication profiling and data augmentation—SwiftLoad achieved performance improvements of up to 5.63x and 11.0x, respectively, on a production supercomputer.

HPC↗
DOE OSTI2025

JACC.shared: Leveraging HPC Metaprogramming and Performance Portability for Computations That Use Shared Memory GPUs

In this work, we present JACC.shared, a new feature of Julia for ACCelerators (JACC), which is the performanceportable and metaprogramming model of the just-in-time and LLVM-based Julia language. This new feature allows JACC applications to leverage the high-performance computing (HPC) capabilities of high-bandwidth, on-chip GPU memory. Historically, exploiting high-bandwidth, shared-memory GPUs has not been a priority for high-level programming solutions. JACC.shared covers that gap for the first time, thereby providing a highlevel, portable, and easy-to-use solution for programmers to exploit this memory and supporting all current major accelerator architectures. Well-known HPC and AI workloads, such as multi/hyperspectral imaging and AI convolutions, have been used to evaluate JACC.shared on two exascale GPU architectures hosted by some of the most powerful US Department of Energy supercomputers: Perlmutter (NVIDIA A100) and Frontier (AMD MI250X). The performance evaluation reports speedup of up to 3.5× by adding only one line of code to the base codes, thus providing important accelerators in a simple, portable, and transparent way and elevating the programming productivity and performance-portability capabilities for Julia/JACC HPC, AI, and scientific applications.

Valero Lara, Pedro [ORNL] (ORCID:0000000214794310)↗
DOE OSTI2026

Frontier Job-Centric Telemetry Dataset

Comprehensive analysis of high-performance computing (HPC) systems requires linking workload execution to system behavior. This kind of analysis is vital for diagnosing performance issues, managing capacity, detecting anomalous workloads, and understanding how applications interact with system hardware. This job-centric telemetry dataset unifies scheduler job records with node-level measurements, enabling direct association between workloads and their corresponding power, thermal, and performance characteristics. It contains sanitized, scheduler related metadata for 152,400 individual jobs that ran on the Frontier supercomputer and ended on selected days throughout 2024 and 2025, a subpopulation of ~6.8% of the total number of allocated jobs with non-zero run time on the system over that same period. Each is linked with files that contain telemetry time series records of the power utilization and temperature behavior of its allocated nodes and their processors during the run time of the job. Where available, a portion of the job files also contain network performance time series. Jobs are sampled from select days that reflect normal levels of user activity and possess job size distributions with large numbers of leadership class jobs (>20% of Frontier nodes). Jobs in this dataset attempt to best represent successful user workflows.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Hybrid PDES Simulation of HPC Networks Using Zombie Packets

Although high-fidelity network simulations have proven to be reliable and cost-effective tools to peer into architectural questions for high-performance computing (HPC) networks, they incur a high resource cost. The time spent in simulating a single millisecond of network traffic in the highest detail can take hours, even for static, well-behaved traffic patterns such as uniform random. Surrogate models offer a significant reduction in runtime, yet they cannot serve as complete replacements and should only be used when appropriate. Thus, there is a need for hybrid modeling, where high-fidelity simulation and surrogates run side-by-side. Here, we present a surrogate model for HPC networks in which: packets bypass the network, while the network state is left untouched, i.e., suspended. To bypass the network, we use historical data to estimate the arrival time at which every packet should be scheduled at; to suspend the network, all in-flight packets are scheduled to arrive at their destinations, and are kept in the system to awaken as zombies when switching back to high-fidelity. Speedup for a hybrid model is relative to the proportion of surrogate to high-fidelity. This light-weight surrogate obtained up to 76× speedup. Keeping the zombies in the network showed an increase in the accuracy of the high-fidelity simulation on restart when compared to restarting the network from an empty state.

HPC networks↗
DOE OSTI2025

Eureka: Enabling Fine-Grained Access and Range Queries on Compressed Scientific Data via Data-Index Co-Compression

Handling large-scale scientific data in high-performance computing (HPC) environments poses significant challenges, including excessive I/O, high storage costs, and slow query performance. Traditional approaches often require full data decompression and scans, making them impractical for real-time or interactive analysis. To address these limitations, we introduce Eureka, a unified data-index co-compression framework that enables fine-grained access and efficient range queries on compressed scientific datasets. Eureka integrates spatial domain decomposition with block-wise error-bounded lossy compression to support selective decompression. It constructs a hierarchical AVL-tree index during compression to capture block-level value ranges, enabling fast pruning during query execution. To reduce metadata overhead, the index itself is also compressed while ensuring recall-preserving results. Experiments on six diverse HPC simulation datasets show that Eureka achieves up to 25x data compression and over 300x index compression, surpassing state-of-the-art compressors such as SZ3 and ZFP in rate-distortion performance. Additionally, Eureka delivers over 30x speedup for low-selectivity range queries, making it a scalable and efficient solution for modern scientific data analysis.

Yan, Ning↗
DOE OSTI2025

NLR HPC Eagle Jobs Data and Additional Energy Metrics

Overview: Anonymized job-level records from the Eagle high-performance computing (HPC) system at the National Laboratory of the Rockies (NLR). Each record represents a Slurm batch job with scheduling metadata, resource requests, resource utilization, CPU/GPU energy consumption, and efficiency metrics. Sensitive fields (user, account, job name) are replaced with cryptographic hashes. System & Timeframe: Eagle was a 2,000-node, 8-petaflop system operated at NLR from 2019–2024. Data covers the full operational lifetime of the system. Slurm data was processed nightly; timestamps are in Mountain Time. Funding provided by the U.S. Department of Energy, EERE. Files: esif.hpc.eagle.job-anon.zip — Core anonymized job records (Hive-partitioned Parquet) esif.hpc.eagle.job-anon-energy-metrics.zip — Same records with additional iLO and Ganglia energy metrics datacard.md — Full dataset documentation ~13.8 million rows, 62 variables. Readable with PyArrow, pandas, DuckDB, Apache Spark, or any Parquet-compatible tool. Data Collection: Jobs collected via sacct through a pipeline: Eagle Jobs API → Redpanda → StreamSets → HPCMON API → PostgreSQL. Node-level power from iLO (HP Integrated Lights-Out); GPU power from Ganglia monitoring, joined to jobs via node lists and time ranges. Preprocessing: Anonymization of name, user, and account fields via cryptographic hashing Derived columns: queue_wait, cpu_eff, max_mem_eff Simplified job state mapping (e.g., "CANCELLED BY 12345" → "CANCELLED") QoS accounting rules (buy-in, standby, or Slurm QoS value) CPU energy estimated from TDP (200W, Intel Xeon Gold 6154, 18 cores) Timezone-aware columns (_tz) sourced from LEX accounting database to correctly handle DST transitions Key Variables: Scheduling: job_id, partition, state_simple, submit_time_tz, start_time_tz, end_time_tz, queue_waitResources: nodes_req/used, processors_req/used, memory_req, wallclock_req/used, gpus_requested Efficiency: cpu_eff, max_mem_eff Energy: cpu_energy_tdp_estimated_max/used_watt_hours, node_energy_total_watt_hours (iLO), gpu0/1_energy_total_watt_hours (Ganglia) Partitions: bigmem, bigmem-8600, bigscratch, csc, dav, ddn, debug, gpu, haswell, long, mono, short, standard Job States: CANCELLED, COMPLETED, FAILED, NODE_FAIL, OUT_OF_MEMORY, PENDING, RUNNING, TIMEOUT QoS Levels: Unknown, normal, buy-in, debug, penalty, high, standby Important Notes: Non-_tz timestamp columns may be off by one hour across DST boundaries; use _tz columns for time difference calculations Energy fields are null for jobs without monitoring coverage Job step records and raw Slurm JSONB fields are excluded from this extract Do not attempt to re-identify individuals from hashed fields

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

HAPPA: A Modular Platform for HPC Application Resilience Analysis with LLMs Embedded

High-performance computing (HPC) systems are increasingly vulnerable to soft errors, which pose significant challenges in maintaining computational accuracy and reliability. Predicting the resilience of HPC applications to these errors is crucial for robust code protection and detailed resilience analysis. In this study, we present HAppA, a modular platform designed for HPC Application Resilience Analysis. Embedding Large Language Models (LLMs), HAppA addresses understanding the context information of long code sequences typical in HPC applications. HAppA implements a novel code representation module that chunks the code into fixed-size segments and aggregates the embeddings of these segments. Three aggregation methods have been explored: MeanPooling, MaxPooling, and LSTM-based techniques. We built a DAtaset for REsilience analysis using Fault Injection (FI), named DARE. Using our DARE dataset, HAppA is trained for regression prediction tasks. Our evaluation results demonstrate the predictive accuracy of HAppA compared to other models, particularly noting that the LSTM-based aggregation method -- HAppA-LSTM -- achieves a mean squared error (MSE) of 0.078 for SDC prediction, surpassing the existing state-of-the-art PARIS model, which recorded an MSE of 0.1172. Additionally, HAppA with the KeyBERT model extracts a list of keywords representing the source code. A comprehensive importance analysis of these keywords further elucidates the code patterns contributing to the error rate. These findings highlight the effectiveness of HAppA in analyzing the resilience of HPC applications and establish a new benchmark for predictive accuracy in resilience.

Jiang, Hailong [Kent State University]↗
DOE OSTI2025

Early Research in Load-Following Management for HPC-Nuclear Integration

With the rising demand for high performance computing (HPC) and artificial intelligence (AI) systems, maintaining a stable and efficient power supply is increasingly critical. The HPC team at Idaho National Laboratory is spearheading efforts to seamlessly integrate HPC systems with nuclear reactors. This lightning talk explores one early strategy for managing power fluctuations using software-defined controls. To effectively harness nuclear reactors for power generation, control mechanisms are essential to address the slow load-following capabilities of reactors, which are typically around 5% per minute. While this rate is sufficient for many uses, large HPC systems can experience rapid power consumption changes by tens of megawatts when jobs start or stop running. A reactor could overproduce power and match the peak power rating for the HPC system, however when the system is not running a job or a job unexpectedly stops, the load-following of the system would be affected leading to power being wasted and the likelihood of power transient occurrences increases. Controlling the increase or decrease of power consumption on these systems at the same rate as the load-following of reactors is one piece of the puzzle to properly utilizing nuclear reactors as a power source for HPC systems.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

ChatHPC: Building the Foundations for a Productive and Trustworthy AI-Assisted HPC Ecosystem

ChatHPC democratizes large language models for the high-performance computing (HPC) community by providing the infrastructure, ecosystem, and knowledge needed to apply modern generative AI technologies to rapidly create specific capabilities for critical HPC components while using relatively modest computational resources. Our divide-and-conquer approach focuses on creating a collection of reliable, highly specialized, and optimized AI assistants for HPC based on the cost-effective and fast Code Llama fine-tuning processes and expert supervision. We target major components of the HPC software stack, including programming models, runtimes, I/O, tooling, and math libraries. Thanks to AI, ChatHPC provides a more productive HPC ecosystem by boosting important tasks related to portability, parallelization, optimization, scalability, and instrumentation, among others. With relatively small datasets (on the order of KB), the AI assistants, which are created in a few minutes by using one node with two NVIDIA H100 GPUs and the ChatHPC library, can create new capabilities with Meta’s 7-billion parameter Code Llama base model to produce high-quality software with a level of trustworthiness of up to 90% higher than the 1.8-trillion parameter OpenAI ChatGPT-4o model for critical programming tasks in the HPC software stack.

Young, Aaron [ORNL] (ORCID:0000000254484667)↗
DOE OSTI2025

OmniFed: A Modular Framework for Configurable Federated Learning from Edge to HPC

Federated Learning (FL) is critical for edge and High Performance Computing (HPC) where data is not centralized and privacy is crucial. We present OmniFed, a modular framework designed around decoupling and clear separation of concerns for configuration, orchestration, communication, and training logic. Its architecture supports configuration-driven prototyping and code-level override-what-you-need customization. We also support different topologies, mixed communication protocols within a single deployment, and popular training algorithms. It also offers optional privacy mechanisms including Differential Privacy (DP), Homomorphic Encryption (HE), and Secure Aggregation (SA), as well as compression strategies. These capabilities are exposed through well-defined extension points, allowing users to customize topology and orchestration, learning logic, and privacy/compression plugins, all while preserving the integrity of the core system. We evaluate multiple models and algorithms to measure various performance metrics. By unifying topology configuration, mixed-protocol communication, and pluggable modules in one stack, OmniFed streamlines FL deployment across heterogeneous environments. Github repository is available at https://github.com/at-aaims/OmniFed.

Tyagi, Sahil [ORNL] (ORCID:0009000783144745)↗