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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 OSTI2025

Determining Levels of Detail for Simulators of Parallel and Distributed Computing Systems via Automated Calibration

There are two sources of inaccuracy when simulating parallel and distributed computing systems: (i) a simulator implemented at an insufficient level of detail; and (ii) incorrectly calibrated simulation parameter values. Increasing the simulator’s level of detail can improve accuracy, but at the cost of higher space, time, and/or software complexity. Furthermore, evaluating the intrinsic accuracy of a simulator requires that its parameters be well-calibrated. Making decisions regarding the level of detail is thus challenging. We propose a methodology for instantiating the simulation calibration process and a framework for automating this process, which makes it possible to pick appropriate levels of detail for any simulator. We demonstrate the usefulness of our approach via two case studies for two different domains.

McDonald, Jessie [University of Hawaii at Manoa, H↗
DOE OSTI2025

In situ midcircuit qubit measurement and reset in a single-species trapped-ion quantum computing system

We implement in situ midcircuit measurement and reset (MCMR) operations on a full-scale trapped-ion quantum computing system by using metastable qubit states in 171 Yb + ions. We compare two methods for isolating data qubits from measured qubits: one shelves the data qubits into the metastable state and the other drives the measured qubit to the metastable state without disturbing the other qubits. We experimentally demonstrate both methods on a crystal of two 171 Yb + ions using both the 𝑆 1/2 ground-state hyperfine clock qubit and the 𝑆 1/2 −𝐷 3/2 optical qubit. These MCMR methods result in errors on the data qubit of about 2% without degrading the measurement fidelity. With straightforward reductions in laser noise, these errors can be suppressed to less than 0.1%. The demonstrated methods allow MCMR to be performed in a single-species ion chain without shuttling or additional qubit-addressing optics, greatly simplifying the system architecture and allowing straightforward integration with existing trapped-ion quantum computers.

coherent control↗
DOE OSTI2025

In-situ mid-circuit qubit measurement and reset in a single-species trapped-ion quantum computing system

We implement in-situ mid-circuit measurement and reset (MCMR) operations on a trapped-ion quantum computing system by using metastable qubit states in $^{171}\textrm{Yb}^+$ ions. We introduce and compare two methods for isolating data qubits from measured qubits: one shelves the data qubit into the metastable state and the other drives the measured qubit to the metastable state without disturbing the other qubits. We experimentally demonstrate both methods on a crystal of two $^{171}\textrm{Yb}^+$ ions using both the $S_{1/2}$ ground state hyperfine clock qubit and the $S_{1/2}$-$D_{3/2}$ optical qubit. These MCMR methods result in errors on the data qubit of about $2\%$ without degrading the measurement fidelity. With straightforward reductions in laser noise, these errors can be suppressed to less than $0.1\%$. The demonstrated method allows MCMR to be performed in a single-species ion chain without shuttling or additional qubit-addressing optics, greatly simplifying the architecture.

Atomic Physics (physics.atom-ph)↗
DOE OSTI2025

A Brief Survey on High Performance Computing Systems Power Management

This paper provides a survey of software-based power management techniques in High Performance Computing (HPC) systems. Seven existing power management and monitoring tools and frameworks are discussed. These are: Variorum, dynamic energy-performance optimizer (DEPO), Powersched, Bull Dynamic Power Optimizer (BDPO), Energy Aware Runtime (EAR), Global Extensible Open Power Manager (GEOPM), and PoLiMEr. Each of these tools is evaluated based on hardware abstraction, optimization methods, usability, and experimental validation. This survey highlights the diversity of approaches in managing energy efficiency, from vendor-neutral APIs to algorithm-driven power capping, and dynamic frequency adjustments. Given that energy requirements for large computational systems is increasing quickly, the importance of integrating these tools into existing HPC environments and the need for further research in this rapidly evolving field is also discussed.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Dependable classical-quantum computing systems engineering

Increasing evidence suggests quantum computing (QC) complements traditional High-Performance Computing (HPC) by leveraging its unique capabilities, leading to the emergence of a new, hybrid paradigm, QHPC. However, this integration introduces new challenges, with dependability–defined by reproducibility, resiliency, and security and privacy–emerging as a central concern for building trustworthy systems that provide an advantage to the users. This paper proposes a framework for dependable QHPC system design, organized around these three pillars. We identify integration challenges, anticipate roadblocks, and highlight productive synergies across QC, HPC, cloud platforms, and network security. Drawing from both classical computing principles and quantum-specific insights, we present a roadmap for co-design that supports robust hybrid architectures. Our approach offers concrete metrics for assessing dependability, provides design guidance for engineers working at the QC-HPC interface, and surfaces new engineering questions around complexity, scale, and fault tolerance. Ultimately, designing for dependability is key to realizing practical, scalable QHPC systems and accelerating the broader quantum ecosystem capable of translating quantum promises into actual application delivery.

HPC↗
DOE OSTI2024

Ensemble Simulations on Leadership Computing Systems

Scientific productivity can be enhanced through workflow management tools, relieving large High Performance Computing (HPC) system users from the tedious tasks of scheduling and designing the complex computational execution of scientific applications. This paper presents a study on the usage of ensemble workflow tools to accelerate science using the Summit and Frontier supercomputing systems. The research aims to connect science domain simulations using Oak Ridge Leadership Computing Facility (OLCF) supercomputing platforms with ensemble workflow methods in order to accelerate HPC-enabled discovery and boost scientific impact. We present the coupling, porting and optimization of Radical-Cybertools on three applications: Chroma, NAMD and LAMMPS. The tools augment traditional HPC monolithic runs with a pilot scheduler. Lessons-learned are discussed for physics, biology and materials science applications. We discuss intrinsic limitations of coupling and porting ensemble workflow tools to applications that run on large HPC systems. The origins of technical challenges and their solutions developed during the implementation process are discussed. Data management strategies, OLCF’s policies for ensembles, and natively supported workflow tools are also summarized.

Georgiadou, Antigoni [ORNL] (ORCID:000000020977631↗
DOE OSTI2024

Microgrid Integration with High Performance Computing Systems for Microreactor Operation

Multiple nuclear microreactor concepts are currently being developed across several sizes and fuel types with high performance computing (HPC) systems anticipated to be end-users of the power. Nuclear microreactors are small in size, portable, produce less than 10 MW electric, operate autonomously, and have a refueling interval of as many as 10 years. However, their load-follow is also generally limited to 10%/minute or worse whereas the power variance in HPC systems easily exceeds this constraint under normal operations. This study explores an approach that requires no load-follow from the microreactor but integrates the HPC system with a microgrid built from commercial-off-the-shelf components. Three typical HPC architectures are explored in the context of microgrid operation in this study. Components of power quality and transient response are empirically measured for five different HPC load-follow response levels using a self-contained mobile datacenter connected to the microgrid capable of integration with a nuclear microreactor.

microgrids↗
DOE OSTI2024

Visual Analytics of Performance of Quantum Computing Systems and Circuit Optimization

Driven by potential exponential speedups in business, security, and scientific scenarios, interest in quantum computing is surging. This interest feeds the development of quantum computing hardware, but several challenges arise in optimizing application performance for hardware metrics (e.g., qubit coherence and gate fidelity). In this work, we describe a visual analytics approach for analyzing the performance properties of quantum devices and quantum circuit optimization. Our approach allows users to explore spatial and temporal patterns in quantum device performance data and it computes similarities and variances in key performance metrics. Detailed analysis of the error properties characterizing individual qubits is also supported. We also describe a method for visualizing the optimization of quantum circuits. The resulting visualization tool allows researchers to design more efficient quantum algorithms and applications by increasing the interpretability of quantum computations.

Chae, Junghoon↗
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 OSTI2024

Comparative study of machine learning techniques for post-combustion carbon capture systems

Computational analysis of countercurrent flows in packed absorption columns, often used in solvent-based post-combustion carbon capture systems (CCSs), is challenging. Typically, computational fluid dynamics (CFD) approaches are used to simulate the interactions between a solvent, gas, and column's packing geometry while accounting for the thermodynamics, kinetics, heat, and mass transfer effects of the absorption process. These simulations can then be used explain a column's hydrodynamic characteristics and evaluate its CO 2 -capture efficiency. However, these approaches are computationally expensive, making it difficult to evaluate numerous designs and operating conditions to improve efficiency at industrial scales. In this work, we comprehensively explore the application of statistical ML methods, convolutional neural networks (CNNs), and graph neural networks (GNNs) to aid and accelerate the scale-up and design optimization of solvent-based post-combustion CCSs. We apply these methods to CFD datasets of countercurrent flows in absorption columns with structured packings characterized by several geometric parameters. We train models to use these parameters, inlet velocity conditions, and other model-specific representations of the column to estimate key determinants of CO 2 -capture efficiency without having to simulate additional CFD datasets. We also evaluate the impact of different input types on the accuracy and generalizability of each model. We discuss the strengths and limitations of each approach to further elucidate the role of CNNs, GNNs, and other machine learning approaches for CO 2 -capture property prediction and design optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The neurobench framework for benchmarking neuromorphic computing algorithms and systems

Neuromorphic computing shows promise for advancing computing efficiency and capabilities of AI applications using brain-inspired principles. However, the neuromorphic research field currently lacks standardized benchmarks, making it difficult to accurately measure technological advancements, compare performance with conventional methods, and identify promising future research directions. This article presents NeuroBench, a benchmark framework for neuromorphic algorithms and systems, which is collaboratively designed from an open community of researchers across industry and academia. NeuroBench introduces a common set of tools and systematic methodology for inclusive benchmark measurement, delivering an objective reference framework for quantifying neuromorphic approaches in both hardware-independent and hardware-dependent settings. For latest project updates, visit the project website (neurobench.ai).

Yik, Jason [Harvard Univ., Cambridge, MA (United S↗
DOE OSTI2026

Enhanced accuracy through ensembling of randomly initialized auto-regressive models for dynamical systems

Computational mechanics simulations using traditional finite element methods (FEM) require prohibitively expensive computational resources for real-time engineering applications, design optimization, and digital twin implementations. While machine learning (ML) surrogate models offer significant computational speedups, autoregressive ML models for time-dependent mechanical systems suffer from error accumulation that compromises long-term prediction reliability - a critical concern for engineering applications where accuracy over extended time horizons is essential for safety and performance assessments. Here, we propose a deep ensemble framework specifically designed to address this challenge in computational mechanics applications, where multiple ML surrogate models with random weight initializations are trained in parallel and their predictions aggregated during inference. This approach leverages statistical diversity to maximize information gain from a fixed set of training data and to mitigate error propagation, while maintaining the computational efficiency that makes ML surrogates attractive for engineering practice. We validate the framework on three representative problems spanning critical areas of computational mechanics: stress field evolution in heterogeneous microstructures under complex loading (relevant to advanced materials design and composite analysis), planetary-scale shallow water dynamics (applicable to environmental and geotechnical engineering), and Gray-Scott reaction-diffusion systems (relevant to mass transport and chemical process engineering). Across all test cases, the ensemble approach demonstrates consistent error reduction of 15-33% compared to individual models. The codes for this work are available on GitHub (https://github.com/Graham-Brady-Research-Group/AutoregressiveEnsemble_SpatioTemporal_Evolution).

autoregressive prediction↗
DOE OSTI2025

Flexible and Effective Object Tiering for Heterogeneous Memory Systems

Computing platforms that package multiple types of memory, each with their own performance characteristics, are quickly becoming mainstream. To operate efficiently, heterogeneous memory architectures require new data management solutions that are able to match the needs of each application with an appropriate type of memory. As the primary generators of memory usage, applications create a great deal of information that can be useful for guiding memory management, but the community still lacks tools to collect, organize, and leverage this information effectively. To address this gap, this work introduces a novel software framework that collects and analyzes object-level information to guide memory tiering. The framework includes tools to monitor the capacity and usage of individual data objects, routines that aggregate and convert this information into tier recommendations for the host platform, and mechanisms to enforce these recommendations according to user-selected policies. Moreover, the developed tools and techniques are fully automatic, work on standard Linux systems, and do not require modification or recompilation of existing software. Using this framework, this study evaluates and compares the impact of a variety of design choices for memory tiering, including different policies for prioritizing objects for the fast memory tier as well as the frequency and timing of migration events. In conclusion, the results, collected on a modern Intel platform with conventional DDR4 SDRAM as well as Intel Optane NVRAM, show that guiding data tiering with object-level information can enable significant performance and efficiency benefits compared with standard hardware- and software-directed data-tiering strategies for a diverse set of memory-intensive workloads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Design-to-Deployment Continuum Platform for Microscopes and Computing Ecosystems

Science ecosystems with networked computing systems and physical instruments are increasingly being deployed with a goal to achieve the productivity promised by AI-supported remote automation. In support of these efforts, the virtual infrastructure twins (VITs) have been successfully utilized to develop the orchestration codes for these ecosystems without requiring physical access to expensive instruments, such as electron microscopes. Currently, the utility of such a VIT is severely limited by the computing capacity and capability of the computing system used as its host. Furthermore, codes developed on the VIT typically need to be transferred and refactored for production use, particularly, on high-performance systems with accelerators. In response, we develop a design-to-deployment continuum platform wherein a VIT runs natively on the ecosystem's own computing system, and thereby facilitates the continual in-situ testing and transition of codes for production use. Here, we describe the development and testing of software for remote microscope steering and GPU-based image reconstruction using this platform on a multi-GPU computing system networked to Nion microscopes. We demonstrate a continual transition of steering and reconstruction codes developed under VIT platform to production ecosystem deployment.

Al-Najjar, Anees [Oak Ridge National Laboratory (O↗