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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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445 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Track reconstruction as a service for collider physics

Optimizing charged-particle track reconstruction algorithms is crucial for efficient event reconstruction in Large Hadron Collider (LHC) experiments due to their significant computational demands. Existing track reconstruction algorithms have been adapted to run on massively parallel coprocessors, such as graphics processing units (GPUs), to reduce processing time. Nevertheless, challenges remain in fully harnessing the computational capacity of coprocessors in a scalable and non-disruptive manner. This paper proposes an inference-as-a-service approach for particle tracking in high energy physics experiments. To evaluate the efficacy of this approach, two distinct tracking algorithms are tested: Patatrack, a rule-based algorithm, and Exa.TrkX, a machine learning-based algorithm. The as-a-service implementations show enhanced GPU utilization and can process requests from multiple CPU cores concurrently without increasing per-request latency. The impact of data transfer is minimal and insignificant compared to running on local coprocessors. This approach greatly improves the computational efficiency of charged particle tracking, providing a solution to the computing challenges anticipated in the High-Luminosity LHC era.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Accelerating Machine Learning Inference with GPUs in ProtoDUNE Data Processing

Abstract We study the performance of a cloud-based GPU-accelerated inference server to speed up event reconstruction in neutrino data batch jobs. Using detector data from the ProtoDUNE experiment and employing the standard DUNE grid job submission tools, we attempt to reprocess the data by running several thousand concurrent grid jobs, a rate we expect to be typical of current and future neutrino physics experiments. We process most of the dataset with the GPU version of our processing algorithm and the remainder with the CPU version for timing comparisons. We find that a 100-GPU cloud-based server is able to easily meet the processing demand, and that using the GPU version of the event processing algorithm is two times faster than processing these data with the CPU version when comparing to the newest CPUs in our sample. The amount of data transferred to the inference server during the GPU runs can overwhelm even the highest-bandwidth network switches, however, unless care is taken to observe network facility limits or otherwise distribute the jobs to multiple sites. We discuss the lessons learned from this processing campaign and several avenues for future improvements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

High-order algorithmic developments and optimizations for large-scale GPU-accelerated simulations (Milestone CEED-MS36)

The goal of this milestone was to improve the high-order software ecosystem for CEED-enabled ECP applications by making progress on efficient matrix-free kernels targeting forthcoming ECP architectures. These kernels included matrix-free preconditioning and the development of new set of CEED solver bake-off problems. As part of this milestone, we also released the next version of the CEED software stack, CEED-4.0, reported on results from several application collaborations, and documented the efforts of porting to AMD GPUs for Frontier and other modern architectures, such as Fugaku. The specific tasks addressed in this milestone were: (1) Port and run CEED benchmarks/miniapps on Frontier EA systems; (2) Demonstrate performant libCEED integration in MFEM, Nek and applications; (3) Matrix-free preconditioning of high-order operators; (4) Benchmark problems for fast high-order solvers on GPU platforms; and (5) Public release of CEED-4.0. The artifacts delivered include the next version of the CEED software stack, CEED-4.0, the next libCEED release, libCEED-0.8, and a number of developments integrated within applications to improve their GPU and CPU performance and capabilities. See the CEED website, https://ceed.exascaleproject.org and the CEED GitHub organization, https://github.com/ceed for more details.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

ORCHA: A performance portability system for extreme heterogeneity

Heterogeneity is the prevalent trend in the rapidly evolving high-performance computing (HPC) landscape in both hardware and application software. The diversity in hardware platforms, currently comprising various accelerators and a future possibility of specializable chiplets, poses a significant challenge for scientific software developers aiming to harness optimal performance across different computing platforms while maintaining the quality of solutions when their applications are simultaneously growing more complex. Code synthesis and code generation can provide mechanisms to mitigate this challenge. We have developed a divide and conquer approach where different aspects of performance are handled by different stand-alone tools that are interfaced with the application through generated code. This portability system, ORCHA, enables users to configure and orchestrate their computations among available resources on a platform by specifying a high-level recipe, thereby permitting a many-to-many paradigm where each recipe results in a different variant of the application. The core design goal is to let users decide the application’s hardware mapping and orchestration by editing only the high-level recipe—without modifying the maintained source code or binding the application to a particular runtime system. Tools in ORCHA distribution are: CG-Kit for translating the recipe into an execution graph; Milhoja to execute the graph by orchestrating data and task movement among hardware resources; and Macroprocessor that enables users to define their own code-shorthand for higher composability and easier management of code variants. Additionally, the design of ORCHA permits tools to work in a plug-and-play mode where the application can build and run without CG-Kit and Milhoja, and either tool can be swapped out for other tools with similar capabilities by modifying the code generation portion of ORCHA. In this paper, we describe the design of ORCHA and the role that code-generation plays in isolating applications from tools. We demonstrate the breadth of configurations ORCHA enables with a case study in which an application configuration is realized on three distinct hardware mappings—a GPU-centric, a CPU/GPU balanced, and a CPU/GPU concurrent layouts by using different recipes.

Lee, Youngjun↗
DOE OSTI2022

GIGA-Lens: Fast Bayesian Inference for Strong Gravitational Lens Modeling

We present GIGA-Lens: a gradient-informed, GPU-accelerated Bayesian framework for modeling strong gravitational lensing systems, implemented in TensorFlow and JAX. The three components, optimization using multistart gradient descent, posterior covariance estimation with variational inference, and sampling via Hamiltonian Monte Carlo, all take advantage of gradient information through automatic differentiation and massive parallelization on graphics processing units (GPUs). We test our pipeline on a large set of simulated systems and demonstrate in detail its high level of performance. The average time to model a single system on four Nvidia A100 GPUs is 105 s. The robustness, speed, and scalability offered by this framework make it possible to model the large number of strong lenses found in current surveys and present a very promising prospect for the modeling of ${ \mathcal O }({10}^{5})$ lensing systems expected to be discovered in the era of the Vera C. Rubin Observatory, Euclid, and the Nancy Grace Roman Space Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Designing and prototyping extensions to the Message Passing Interface in MPICH

As HPC system architectures and the applications running on them continue to evolve, the MPI standard itself must evolve. The trend in current and future HPC systems toward powerful nodes with multiple CPU cores and multiple GPU accelerators makes efficient support for hybrid programming critical for applications to achieve high performance. However, the support for hybrid programming in the MPI standard has not kept up with recent trends. The MPICH implementation of MPI provides a platform for implementing and experimenting with new proposals and extensions to fill this gap and to gain valuable experience and feedback before the MPI Forum can consider them for standardization. Here, in this work, we detail six extensions implemented in MPICH to increase MPI interoperability with other runtimes, with a specific focus on heterogeneous architectures. First, the extension to MPI generalized requests lets applications integrate asynchronous tasks into MPI’s progress engine. Second, the iovec extension to datatypes lets applications use MPI datatypes as a general-purpose data layout API beyond just MPI communications. Third, a new MPI object, MPIX_Stream, can be used by applications to identify execution contexts beyond MPI processes, including threads and GPU streams. MPIX stream communicators can be created to make existing MPI functions thread-aware and GPU-aware, thus providing applications with explicit ways to achieve higher performance. Fourth, MPIX Streams are extended to support the enqueue semantics for offloading MPI communications onto a GPU stream context. Fifth, thread communicators allow MPI communicators to be constructed with individual threads, thus providing a new level of interoperability between MPI and on-node runtimes such as OpenMP. Lastly, we present an extension to invoke MPI progress, which lets users spawn progress threads with fine-grained control to adapt the communication performance to their application designs. We describe the design and implementation of these extensions, provide usage examples, and highlight their expected benefits with performance results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Challenge Problem 1: Preliminary Results of the Direct Numerical Simulation of Transient Flows

This report presents the first direct numerical simulations (DNS) of transient mixed convection in an idealized downcomer-like channel (Challenge Problem 1, Phase II). Using the GPU-accelerated NekRS solver, we modeled a sudden decay in driving pressure, mimicking loss-of-flow events, and tracked the resulting evolution of Reynolds number, boundary-layer structure, turbulence statistics, and heat-transfer metrics. Key findings include the systematic thickening and eventual asymmetry of velocity and thermal boundary layers under buoyant deceleration; minimal “memory” lag in Reynolds shear stress and TKE profiles when sampled at matching Re, yet clear shifts of peak locations toward the cooled wall; overshoots in transient eddy-viscosity and eddy-diffusivity (and corresponding sub-unity turbulent Prandtl numbers) on the cooled side; and a pronounced transient Nusselt-number enhancement driven by wall-temperature inertia and residual eddy mixing. These effects combined to offer a temporary cooling margin above steady-state predictions during reactor LOF transients. Future work will extend this work to a more complex “Case II” geometry (90° turn + lower plenum) and generate multi-Re/Pr datasets for data-driven turbulence closures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

2025 Advances in NekRS: Supporting improved performance for nuclear applications

This report presents several 2025 advancements in NekRS, a high-fidelity spectral element CFD code developed at Argonne National Laboratory to support the NEAMS thermal-hydraulics program. The forthcoming v25 release consolidates several of these advances, adding new features for portability across heterogeneous GPU architectures, real-time in situ visualization, improved turbulence modeling, and conjugate heat transfer coupling. Over the past year, NekRS has demonstrated strong scalability and performance on DOE’s leading exascale platforms, including Aurora and Frontier, confirming its readiness for some of the largest and most complex simulations attempted to date. These achievements provide a powerful new platform for high-fidelity data generation, which in turn supports the development and validation of advanced closure models critical for reactor safety and design. Significant algorithmic innovations have also been introduced. A new global runtime h-refinement capability simplifies workflows by reducing mesh preparation burdens and enabling coarse-to-fine restarts. Building on this, a novel multigrid strategy was implemented to accelerate pressure and transport solves at scale, addressing long-standing bottlenecks in exascale CFD. Together, these developments improve both the efficiency and accessibility of high-fidelity simulations for reactor-relevant problems. Collectively, these enhancements represent a major step forward in simulation technology, positioning NekRS as a cornerstone of NEAMS efforts to enable accurate, efficient, and scalable high-fidelity analysis of advanced nuclear systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Fast and Scalable FFT-Based GPU-Accelerated Algorithms for Block-Triangular Toeplitz Matrices with Application to Linear Inverse Problems Governed by Autonomous Dynamical Systems

In this work, we present an efficient and scalable algorithm for performing matrix-vector multiplications (matvecs) for block Toeplitz matrices. Such matrices, which are shift-invariant with respect to their blocks, arise in the context of solving inverse problems governed by autonomous systems, and time-invariant systems in particular. In this article, we consider inverse problems that infer unknown parameters from observational data of a linear time-invariant dynamical system given in the form of partial differential equations (PDEs). Matrix-free Newton-conjugate-gradient methods are often the gold standard for solving these inverse problems, but they require numerous actions of the Hessian on a vector. Matrix-free adjoint-based Hessian matvecs require solution of a pair of linearized forward/adjoint PDE solves per Hessian action, which may be prohibitive for large-scale inverse problems. Time invariance of the forward PDE problem leads to a block Toeplitz structure of the discretized parameter-to-observable (p2o) map defining the mapping from inputs (parameters) to outputs (observables) of the PDEs. This block Toeplitz structure enables us to exploit two key properties: (1) compact storage of the p2o map and its adjoint, and (2) efficient fast Fourier transform–based Hessian matvecs. The proposed algorithm is mapped onto large multi-GPU clusters and achieves more than 80% of peak bandwidth on NVIDIA A100 GPUs. Excellent weak scaling is shown for up to 48 A100 GPUs. For the targeted problems, the implementation executes Hessian matvecs within fractions of a second, which is orders of magnitude faster than can be achieved by conventional matrix-free Hessian matvecs via forward/adjoint PDE solves.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

EdgeAI: Machine learning via direct attached accelerator for streaming data processing at high shot rate x-ray free-electron lasers

We present a case for low batch-size inference with the potential for adaptive training of a lean encoder model. We do so in the context of a paradigmatic example of machine learning as applied in data acquisition at high data velocity scientific user facilities such as the Linac Coherent Light Source-II x-ray Free-Electron Laser. We discuss how a low-latency inference model operating at the data acquisition edge can capitalize on the naturally stochastic nature of such sources. We simulate the method of attosecond angular streaking to produce representative results whereby simulated input data reproduce high-resolution ground truth probability distributions. By minimizing the mean-squared error between the decoded output of the latent representation and the ground truth distributions, we ensure that the encoding layers and resulting latent representation maintains full fidelity for any downstream task, be it classification or regression. We present throughput results for data-parallel inference of various batch sizes, some with throughput exceeding 100 k images per second. We also show in situ training below 10 s per epoch for the full encoder–decoder model as would be relevant for streaming and adaptive real-time data production at our nation’s scientific light sources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A Performance Portable, Fully Implicit Landau Collision Operator with Batched Linear Solvers

Modern accelerators use hierarchical parallel programming models that enable massive multithreading within a processing element (PE), with multiple PEs per device driven by traditional processes. Batching is a technique for exposing PE-level parallelism in algorithms that have traditionally run on MPI processes or multiple threads within a single process. Opportunities for batching arise in, for example, kinetic discretizations of magnetized plasmas where collisions are advanced in velocity space at each spatial point independently. This paper builds on previous work on a high-performance, fully nonlinear, Landau collision operator by batching the linear solver, as well as batching the spatial point problems and adding new support for multiple grids for multiscale, multispecies problems. An anisotropic relaxation verification test that agrees well with previously published results and analytical models is presented. The performance results from NVIDIA A100 and AMD MI250X nodes are presented with hardware utilization analysis for each architecture. Finally, the entire implicit Landau operator time advance is implemented in Kokkos for performance portability, running entirely on the device and is available in the PETSc numerical library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Boundary-Aware Adversarial Learning Domain Adaption and Active Learning for Cross-Sensor Building Extraction

The use of convolutional neural networks (CNNs) for building extraction from remote sensing images has been widely studied and many public datasets have been made available for accelerating development of these CNN models. Yet adapting pretrained models at scale in real-world scenarios remains a challenging task. The main barrier is that certain new labels are still needed to compensate for domain shifting between the labeled data and new images that potentially cover new geographic locations or that are from a different sensor. In this article, we propose to add informatively labeled samples from a new image pool under the paradigm of active learning. To select the most useful samples based on model uncertainty, we first tackle the problem of uncalibrated uncertainty estimation due to distribution shifting by adapting feature extractors with boundary-based adversarial learning. Calibrated uncertainty is used as the query criterion in the active learning process, where the most uncertain samples are selected for annotation and included for model retraining. The proposed workflow was tested with three data pairs in which each workflow represents a scenario often encountered in real-world applications, including adapting pretrained models to new images collected with different sensors or to new geographic areas where appearances and types of buildings are very different. Compared to several baselines, including random sampling, temperature scaling (a well-known uncertainty calibration technique), different query strategies, and active domain adaptation methods, the proposed workflow shows that strategically querying a smaller set of samples for labeling achieves comparable or better building extraction performance. The proposed method reduces the number of labeled samples required to achieve sufficient model accuracy, thus significantly reducing hundreds of person-hours for labeled data creation. In addition, we include a few considerations when deploying this workflow in a GPU cluster that can be easily adapted to achieve operational building extraction model retraining.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

pop-cosmos : redshifts and physical properties of KiDS-1000 galaxies

ABSTRACT Principled Bayesian inference of galaxy properties has not previously been performed for wide-area weak-lensing surveys with millions of sources. We address this gap by applying the pop-cosmos generative model to perform spectral energy distribution (SED) fitting for 4 million KiDS (Kilo-Degree Survey)-1000 galaxies. Calibrated on deep COSMOS2020 photometric data, pop-cosmos specifies a physically motivated prior over the galaxy population up to $z \simeq 6$ in stellar population synthesis (SPS) parameter space. Using the Speculator SPS emulator with GPU (graphics processing unit)-accelerated Markov Chain Monte Carlo sampling, we perform full posterior inference at 8.2 GPU seconds per galaxy, obtaining joint constraints on galaxy redshifts and physical properties. We validate photometric redshifts against $\sim \!185\,\!000$ KiDS galaxies cross-matched to Dark Energy Spectroscopic Instrument Data Release 1 spectroscopic samples, achieving low bias ($2\times 10^{-3}$), scatter ($\sigma _{\mathrm{MAD}}=0.03$), and outlier fraction (3.2 per cent) for the Bright Galaxy Survey, with comparable performance (bias $3\times 10^{-2}$, $\sigma _{\mathrm{MAD}}=0.05$, 1.0 per cent outliers) for luminous red galaxies (LRGs). Within the LRG sample, we identify massive, dusty, star-forming contaminants at $z \simeq 0.4$ satisfying standard colour selections for quenched populations. We infer trends in stellar mass, star formation, metallicity, and dust across five tomographic redshift bins consistent with established scaling relations. Using specific star formation rate constraints, we identify $\sim$7 per cent of KiDS-1000 galaxies as quenched, versus 37 per cent implied by conservative colour cuts. This enables the construction of weak-lensing samples defined by physical properties while mitigating intrinsic alignment systematics and preserving statistical power. Our analysis validates pop-cosmos out of sample, establishing it as a scalable approach for galaxy evolution and cosmological analyses with photometric surveys.

Halder, Anik [Institute of Astronomy and Kavli Ins↗