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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Message Passing and Shared Address Space Parallelism on an SMP Cluster

Currently, message passing (MP) and shared address space (SAS) are the two leading parallel programming paradigms. MP has been standardized with MPI, and is the more common and mature approach; however, code development can be extremely difficult, especially for irregularly structured computations. SAS offers substantial ease of programming, but may suffer from performance limitations due to poor spatial locality and high protocol overhead. In this paper, we compare the performance of and the programming effort required for six applications under both programming models on a 32-processor PC-SMP cluster, a platform that is becoming increasingly attractive for high-end scientific computing. Our application suite consists of codes that typically do not exhibit scalable performance under shared-memory programming due to their high communication-to-computation ratios and/or complex communication patterns. Results indicate that SAS can achieve about half the parallel efficiency of MPI for most of our applications, while being competitive for the others. A hybrid MPI+SAS strategy shows only a small performance advantage over pure MPI in some cases. Finally, improved implementations of two MPI collective operations on PC-SMP clusters are presented.

Shan, Hongzhang↗
DOE OSTI2024

Enabling Low-Overhead HT-HPC Workflows at Extreme Scale using GNU Parallel

GNU Parallel is a versatile and powerful tool for process parallelization widely used in scientific computing. This paper demonstrates its effective application in high-performance computing (HPC) environments, particularly focusing on its scalability and efficiency in executing large-scale high-throughput high-performance computing (HT-HPC) workflows. Through real-world examples, we highlight GNU Parallel’s performance across various HPC workloads, including GPU computing, container-based workloads, and node-local NVMe storage. Our results on two leading supercomputers, OLCF’s Frontier and NERSC’s Perlmutter, showcase GNU Parallel’s rapid process dispatching ability and its capacity to maintain low overhead even at extreme scales. We explore GNU Parallel’s application in massive parallel file transfers using a scheduled Data Transfer Node (DTN) cluster, emphasizing its broad utility in diverse scientific workflows. Beyond its direct application as a viable workflow manager, GNU Parallel can be employed in conjunction with other workflow systems as a "last-mile" parallelizing driver and as a quick prototyping tool to design and extract parallel profiles from application executions. We then argue that the potential for GNU Parallel to transform workflow management at extreme scales is substantial, paving the way for more efficient and effective scientific discoveries.

Maheshwari, Ketan↗
DOE OSTI2025

Neural Active Manifolds: Nonlinear Dimensionality Reduction for Uncertainty Quantification

We present a new approach for nonlinear dimensionality reduction, specifically designed for computationally expensive mathematical models. We leverage autoencoders to discover a one-dimensional neural active manifold (NeurAM) capturing the model output variability, through the aid of a simultaneously learnt surrogate model with inputs on this manifold. Our method only relies on model evaluations and does not require the knowledge of gradients. The proposed dimensionality reduction framework can then be applied to assist outer loop many-query tasks in scientific computing, like sensitivity analysis and multifidelity uncertainty propagation. In particular, we prove, both theoretically under idealized conditions, and numerically in challenging test cases, how NeurAM can be used to obtain multifidelity sampling estimators with reduced variance by sampling the models on the discovered low-dimensional and shared manifold among models. Several numerical examples illustrate the main features of the proposed dimensionality reduction strategy and highlight its advantages with respect to existing approaches in the literature.

Autoencoders↗
DOE OSTI2024

NA-22 Quarterly Report: IST for Extended Deterrence (Q4FY24)

Department of Energy (DOE) scientists have long enjoyed technical collaboration with Japanese colleagues – valuing their technical and scientific prowess in materials science and engineering, large-scale, scientific computing, and many other areas. In particular, NNSA’s laboratories are attractive partners for this effort because they have a heritage of performing high quality, basic research; they work with an awareness of the dual use nature of emerging science and technology; and, importantly, they work with deep national security sensibilities through engagement with NNSA and other national security mission responsibilities. Other DOE laboratories with significant national security bona fides are also significant collaborators. In FY23 a Trilateral Leaders Summit was convened at Camp David. The DOE was given responsibility for “Trilateral National Laboratories Cooperation: The United States, Japan, and the ROK will drive new trilateral cooperation between the U.S. Department of Energy’s National Laboratories and counterpart laboratories—supported by a budget of at least $6 million—to advance knowledge, strengthen scientific collaboration, and spearhead innovation in support of the three countries’ shared interests. Scientists and innovators from the three countries will advance collaborative projects on priority critical and emerging technology areas; potential areas of cooperation include advanced computing, artificial intelligence, materials research, and climate and earthquake modeling among other technology areas.”

36 MATERIALS SCIENCE↗
NASA NTRS1993

Development of programmable artificial neural networks

Conventionally programmed digital computers can process numbers with great speed and precision, but do not easily recognize patterns or imprecise or contradictory data. Instead of being programmed in the conventional sense, artificial neural networks are capable of self-learning through exposure to repeated examples. However, the training of an ANN can be a time consuming and unpredictable process. A general method is being developed to mate the adaptability of the ANN with the speed and precision of the digital computer. This method was successful in building feedforward networks that can approximate functions and their partial derivatives from examples in a single iteration. The general method also allows the formation of feedforward networks that can approximate the solution to nonlinear ordinary and partial differential equations to desired accuracy without the need of examples. It is believed that continued research will produce artificial neural networks that can be used with confidence in practical scientific computing and engineering applications.

Meade, Andrew J.↗
NASA NTRS1995

Numerical solution of differential equations by artificial neural networks

Conventionally programmed digital computers can process numbers with great speed and precision, but do not easily recognize patterns or imprecise or contradictory data. Instead of being programmed in the conventional sense, artificial neural networks (ANN's) are capable of self-learning through exposure to repeated examples. However, the training of an ANN can be a time consuming and unpredictable process. A general method is being developed by the author to mate the adaptability of the ANN with the speed and precision of the digital computer. This method has been successful in building feedforward networks that can approximate functions and their partial derivatives from examples in a single iteration. The general method also allows the formation of feedforward networks that can approximate the solution to nonlinear ordinary and partial differential equations to desired accuracy without the need of examples. It is believed that continued research will produce artificial neural networks that can be used with confidence in practical scientific computing and engineering applications.

Meade, Andrew J., Jr.↗
DOE OSTI2025

A nonhydrostatic formulation for MPAS-Ocean

The Model for Prediction Across Scales-Ocean (MPAS-Ocean) is an open-source, global ocean model and is one component of a family of climate models within the MPAS framework, including atmosphere, sea-ice, and land-ice models. Here, in this work, a new formulation for the ocean model is presented that solves the nonhydrostatic, incompressible Boussinesq equations on an unstructured, staggered, z-level grid. The introduction of this nonhydrostatic capability is necessary for the resolution of internal wave dynamics and large eddy simulations. Compared to the standard, hydrostatic formulation, a nonhydrostatic pressure solver and a vertical momentum equation are added, where the PETSc (Portable Extensible Toolkit for Scientific Computation) library is used for the inversion of a large sparse system for the nonhydrostatic pressure. Numerical results on a stratified seiche, internal solitary wave, overflow and lock-exchange test cases are presented, and the parallel efficiency of the code is evaluated using up to 1024 processors.

3D Poisson equation↗
DOE OSTI2025

Enabling Seamless Transitions from Experimental to Production HPC for Interactive Workflows

The evolving landscape of scientific computing requires seamless transitions from experimental to production HPC environments for interactive workflows. This paper presents a structured transition pathway developed at OLCF that bridges the gap between development testbeds and production systems. We address both technological and policy challenges, introducing frameworks for data streaming architectures, secure service interfaces, and adaptive resource scheduling for time-sensitive workloads and improved HPC interactivity. Our approach transforms traditional batch-oriented HPC into a more dynamic ecosystem capable of supporting modern scientific workflows that require near real-time data analysis, experimental steering, and cross-facility integration.

Etz, Brian [ORNL] (ORCID:0000000208554863)↗
NASA NTRS2018

Combined Error and Uncertainty Estimates for CFD Problems

Given input sources of uncertainty, non-intrusive uncertainty propagation methods quantify the uncertainty in output quantities of interest (QoI) by performing a nite number of CFD (Computational Fluid Dynamics) instance realizations needed in the calculation of output statistics. It is well known that this introduces multiple sources of error. CFD codes often utilize finite-dimensional approximation (grids, basis functions, etc.) thus incurring CFD numerical errors often approximately reinterpreted as a statistical bias. Uncertainty propagation methods calculate uncertainty statistics for output quantities of interest using a numerical method (e.g. deterministic quadrature, sampling, etc.) thus incurring UQ (Uncertainty Quantification) numerical errors. Importance of quantifying these errors in large scale scientific computing: How accurate is an output statistic?; How should additional computational resources be invested to further reduce the error in a statistic?

Posteriori↗
DOE OSTI2025

Even Higher-Level Synthesis: An Exploration of AI Hardware Accelerators using HLS4ML

With the rise of artificial intelligence, the popularization of deep learning, and a constantly evolving industry, the demand for flexible and efficient tools has never been greater. As algorithms grow more complex, their runtime and energy consumption increase exponentially. Customized hardware accelerators, long used for specific mathematical operations, remain essential for managing modern applications' computational and power demands. Hardware accelerators can speed up complex computations by orders of magnitude, but their manual design and verification processes are often challenging and time-consuming. High-Level Synthesis (HLS) provides a solution by transforming high-level algorithm descriptions, typically written in C++ or SystemC, into synthesizable RTL suitable for hardware implementation. This approach reduces development time for RTL engineers while offering flexibility beyond what traditional handwritten RTL can provide. We extended this capability to the machine-learning domain with the open-source framework hls4ml, which allows neural networks trained in Python frameworks like Tensorflow or PyTorch to be synthesized into efficient hardware representations for the traditional FPGA and ASIC flows. This breakthrough addresses the growing need for reduced design turnaround and easy verification of ML hardware accelerators with low latency and power efficiency constraints. During this tutorial, we will demonstrate how Python complements HLS by simplifying the ML design process, bridging the gap between software and hardware development. Attendees will explore how we translate neural networks modeled in Python into fixed-point C++ models suitable for HLS workflows. We will dive into strategies like Value-Range Analysis and Quantization-Aware Training, which optimize these designs for deployment and evaluate their accuracy, power consumption, and energy efficiency. To exemplify these concepts, experts from Fermilab will share their experiences applying this technology to high-energy physics experiments, where real-time, low-latency processing is critical. Over the years, Fermilab engineers have demonstrated how deep neural networks, optimized for hardware using hls4ml, can meet the stringent requirements of trigger systems at the CERN Large Hadron Collider. These systems rely on rapid decision-making to process immense data volumes while retaining only the most relevant events for further analysis. The application of hls4ml has also been extended to innovative technologies like smart pixel arrays. These smart pixels integrate ML inference capabilities directly into sensor devices, enabling localized data processing at the pixel level. This approach drastically reduces the need to transmit raw data to external processing units, significantly decreasing power consumption and latency. By embedding neural networks within the pixel architecture, the smart pixels can identify and prioritize relevant data in real time, providing a highly efficient solution for edge computing in scenarios such as particle detectors and imaging systems. Fermilab's work highlights the potential of hardware-accelerated ML in scenarios where both speed and power efficiency are mission-critical. Through this tutorial, attendees will gain valuable insights into the challenges and solutions of deploying ML in hardware. Understanding how HLS and hls4ml streamline the development of neural network-based hardware accelerators is fundamental for the industry's future. Participants will learn how these technologies are shaping the future of AI and scientific computing.

Di Guglielmo, Giuseppe [Fermilab]↗
DOE OSTI2026

Two-Level Sketching Alternating Anderson Acceleration for Complex Physics Applications

We present a novel two-level sketching extension of the Alternating Anderson–Picard (AAP) method for accelerating fixed-point iterations in challenging single- and multiphysics simulations governed by discretized PDEs. Our approach combines a static, physics-based projection that reduces the least-squares (LS) problem to the most informative field (e.g., via Schur-complement insight) with a dynamic, algebraic sketching stage driven by a backward stability analysis under Lipschitz continuity. We introduce inexpensive estimators for stability thresholds and cache-aware randomized selection strategies to balance computational cost against memory access overhead. The resulting algorithm solves reduced LS systems in place, minimizes memory footprints, and seamlessly alternates between low-cost Picard updates and Anderson mixing. Implemented in Julia, our two-level sketching AAP achieves up to 50% time-to-solution reductions compared to standard Anderson acceleration—without degrading convergence rates—on benchmark problems including Stokes, 𝑝-Laplacian, bidomain, and Navier–Stokes formulations at varying problem sizes. These results demonstrate the method’s robustness, scalability, and potential for integration into high-performance scientific computing frameworks. Our implementation is available open source in the AAP.jl library.

Barnafi, Nicolas [University of Chile, Santiago]↗
NASA NTRS1992

Remote Earth Sciences data collection using ACTS

Given the focus on global change and the attendant scope of such research, we anticipate significant growth of requirements for investigator interaction, processing system capabilities, and availability of data sets. The increased complexity of global processes requires interdisciplinary teams to address them; the investigators will need to interact on a regular basis; however, it is unlikely that a single institution will house sufficient investigators with the required breadth of skills. The complexity of the computations may also require resources beyond those located within a single institution; this lack of sufficient computational resources leads to a distributed system located at geographically dispersed institutions. Finally the combination of long term data sets like the Pathfinder datasets and the data to be gathered by new generations of satellites such as SeaWiFS and MODIS-N yield extra-ordinarily large amounts of data. All of these factors combine to increase demands on the communications facilities available; the demands are generating requirements for highly flexible, high capacity networks. We have been examining the applicability of the Advanced Communications Technology Satellite (ACTS) to address the scientific, computational, and, primarily, communications questions resulting from global change research. As part of this effort three scenarios for oceanographic use of ACTS have been developed; a full discussion of this is contained in Appendix B.

Evans, Robert H.↗
NASA NTRS1996

Load Balancing Unstructured Adaptive Grids for CFD Problems

Mesh adaption is a powerful tool for efficient unstructured-grid computations but causes load imbalance among processors on a parallel machine. A dynamic load balancing method is presented that balances the workload across all processors with a global view. After each parallel tetrahedral mesh adaption, the method first determines if the new mesh is sufficiently unbalanced to warrant a repartitioning. If so, the adapted mesh is repartitioned, with new partitions assigned to processors so that the redistribution cost is minimized. The new partitions are accepted only if the remapping cost is compensated by the improved load balance. Results indicate that this strategy is effective for large-scale scientific computations on distributed-memory multiprocessors.

Biswas, Rupak↗
NASA NTRS1996

Global Load Balancing with Parallel Mesh Adaption on Distributed-Memory Systems

Dynamic mesh adaption on unstructured grids is a powerful tool for efficiently computing unsteady problems to resolve solution features of interest. Unfortunately, this causes load imbalance among processors on a parallel machine. This paper describes the parallel implementation of a tetrahedral mesh adaption scheme and a new global load balancing method. A heuristic remapping algorithm is presented that assigns partitions to processors such that the redistribution cost is minimized. Results indicate that the parallel performance of the mesh adaption code depends on the nature of the adaption region and show a 35.5X speedup on 64 processors of an SP2 when 35% of the mesh is randomly adapted. For large-scale scientific computations, our load balancing strategy gives almost a sixfold reduction in solver execution times over non-balanced loads. Furthermore, our heuristic remapper yields processor assignments that are less than 3% off the optimal solutions but requires only 1% of the computational time.

Biswas, Rupak↗
NASA NTRS1996

Global Load Balancing with Parallel Mesh Adaption on Distributed-Memory Systems

Dynamic mesh adaptation on unstructured grids is a powerful tool for efficiently computing unsteady problems to resolve solution features of interest. Unfortunately, this causes load inbalances among processors on a parallel machine. This paper described the parallel implementation of a tetrahedral mesh adaption scheme and a new global load balancing method. A heuristic remapping algorithm is presented that assigns partitions to processors such that the redistribution coast is minimized. Results indicate that the parallel performance of the mesh adaption code depends on the nature of the adaption region and show a 35.5X speedup on 64 processors of an SP2 when 35 percent of the mesh is randomly adapted. For large scale scientific computations, our load balancing strategy gives an almost sixfold reduction in solver execution times over non-balanced loads. Furthermore, our heuristic remappier yields processor assignments that are less than 3 percent of the optimal solutions, but requires only 1 percent of the computational time.

Biswas, Rupak↗
DOE OSTI2026

Data From: "Warming and snow loss increase reliance on old groundwater in a Colorado River headwater"

This repository contains the data and code associated with the paper titled "Warming and snow loss increase reliance on old groundwater in a Colorado River headwater," published in Nature Geoscience, 2026. This study seeks to answer how various ages of groundwater interact with mountainous streamflow in mountainous headwaters such as the East River. It includes various model-data processing scripts, primarily for ParFlow-CLM analysis of simulated water years 2015-2021, and two numerical warming experiments (+2.5 and +4.0 degrees C), including run scripts, forcing scripts, and post-processing, as well as comparison to observation datasets, detailed below. This data requires the use of R (.r, .rmd), Python (.py), Jupyter Notebook or Jupyter Lab (.ipynb), ParFLOW-CLM, EcoSLIM. Further information on the use of all file formats mentioned below (e.g. .tff. .nc) are provided within the associated scripts and directory where the files are located. Contents & Usage ASO/: ​​Contains the bash and python scripts used to convert airborne snow observatory (ASO) data (ASO, 2023) in various data formats (georeferenced tiff file, NetCDF, UTM, and to latitude/longitude) then regrided to the ParFlow equivalent grid. Output data are in regrid_regll_data.zip and subsequently visualized and analyzed in plot_and_compare.py for Supplementary Figures A14 and A15. The wksht_ASO_comparison.xlsx spreadsheet is used to calculate the data for Supplementary Figure A16. EcoSLIM/: Contains the scripts and input files to run the EcoSLIM particle tracking simulations (/run_scripts) and the post-processing python script (/plot_scripts/eco_agedist_plots.ipynb). Jasechko et al./: Contains the jupyter notebook (Extract_Elevation.ipynb) to determine the outlet elevations of the 260 watersheds used in Jasechko et al. (2016), and the corresponding table, Table_S1_Watersheds_alt.csv. Used to create Supplementary Information Figure A2. PLM_Wells/: Contains the QA/QC-ed groundwater level time series of the PLM-1 and PLM-6 Monitoring Wells from Faybishenko et al. (2023), reformatted to water years used for Supplementary Figures A19 and and A20. ParFlow/: Contains the input files and run scripts to run ParFlow-CLM (/run_scripts), the python and tool command language (Tcl) scripts to create and distribute the ParFlow forcing simulation files (/forcing), and various scripts and intermediary files to analyze the model outputs (/post_process). SQUIRE/: Contains the processing scripts and intermediary files for the Surface QUantitatIve pRecipitation Estimation (SQUIRE) data (Grover, 2023) used to generate Supplementary Figure A18. USGS_Streamflow/: Contains the raw and gap-filled United States Geological Survey streamflow data (U.S. Geological Survey, 2026) used at the Almont station (site number 09112500). Gap-filling is performed in the R script with data from the Taylor station (site number 09110000). (/USGS_09112500_EAST_RIVER_AT_ALMONT_GAP_FILLED/code_almont_streamflow_gap_fill.Rmd). discharge/: Contains the gap-filled discharge data at the Watershed Function SFA East River pumphouse site (Newcomer et al., 2022) used to generate Supplementary Figure A13 and to compute hourly Nash-Sutcliffe model efficiency coefficients (NSE) in Table A4. snotel_and_flux_tower/: Contains the snow telemetry data (U.S. Department of Agriculture, 2024) from the Butte (site ID 380) and Schofield (site ID 737) stations, reformatted by water year, accessed with the snotelr R package. Used to create Supplementary Figure A17. Also contains the flux tower observational data (FluxTower_Pumphouse_ESS-DIVE.ET_only.h.txt) from Ryken et al. (2022) and sap flux transpiration data (MaxB_Transpiration_5Sites.daily_sums.h.txt) from Ryken (2021), used to create Supplementary Figures A22 and A23, respectively. Raw EcoSLIM model outputs are in excess of 24TB, and are stored on National Energy Research Scientific Computing Center (NERSC) and publicly available via the external link provided in the paper.

atmospheric warming↗
NASA NTRS2006

Loci-STREAM Version 0.9

Loci-STREAM is an evolving computational fluid dynamics (CFD) software tool for simulating possibly chemically reacting, possibly unsteady flows in diverse settings, including rocket engines, turbomachines, oil refineries, etc. Loci-STREAM implements a pressure- based flow-solving algorithm that utilizes unstructured grids. (The benefit of low memory usage by pressure-based algorithms is well recognized by experts in the field.) The algorithm is robust for flows at all speeds from zero to hypersonic. The flexibility of arbitrary polyhedral grids enables accurate, efficient simulation of flows in complex geometries, including those of plume-impingement problems. The present version - Loci-STREAM version 0.9 - includes an interface with the Portable, Extensible Toolkit for Scientific Computation (PETSc) library for access to enhanced linear-equation-solving programs therein that accelerate convergence toward a solution. The name "Loci" reflects the creation of this software within the Loci computational framework, which was developed at Mississippi State University for the primary purpose of simplifying the writing of complex multidisciplinary application programs to run in distributed-memory computing environments including clusters of personal computers. Loci has been designed to relieve application programmers of the details of programming for distributed-memory computers.

Wright, Jeffrey↗