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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

An efficient algorithm for simulating ensembles of parameterized flow problems

Abstract Many applications of computational fluid dynamics require multiple simulations of a flow under different input conditions. In this paper, a numerical algorithm is developed to efficiently determine a set of such simulations in which the individually independent members of the set are subject to different viscosity coefficients, initial conditions and/or body forces. The proposed scheme, when applied to the flow ensemble, needs to solve a single linear system with multiple right-hand sides, and thus is computationally more efficient than solving for all the simulations separately. We show that the scheme is nonlinearly and long-term stable under certain conditions on the time-step size and a parameter deviation ratio. A rigorous numerical error estimate shows the scheme is of first-order accuracy in time and optimally accurate in space. Several numerical experiments are presented to illustrate the theoretical results.

Mathematics↗
DOE OSTI2024

FLIT: A Generic Fortran Library based on Interfaces and Templates

This Fortran code consists of multiple modules with a focus on simplifying array operations, image processing, and numerical computation especially for computational geophysics applications. We intend to use this code to demonstrate the application and usefulness of Fortran interface and templates for generic programming, especially for computational geophysics and seismology applications. The code has several notable features. Firstly, it is based on a modularized structure, where each module contains multiple functions but with a focus of functionality. Secondly, it heavily uses interfaces and templates for improving the genericness and convenience of the resulting code, where a same function interface can enclose a group of functions that perform the same functionality but with inputs/output variables of different data types. Thirdly, it includes a variety of generic functions with an emphasis on array operations, such as rotation, flipping, cropping, padding, fast Fourier transform, Gaussian blurring, interpolation, and so on. We name this package FLIP – a generic Fortran Library based on Interfaces and Templates.

Gao, Kai↗
DOE OSTI2014

Power API Prototype

The software serves two purposes. The first purpose of the software is to prototype the Sandia High Performance Computing Power Application Programming Interface Specification effort. The specification can be found at http://powerapi.sandia.gov . Prototypes of the specification were developed in parallel with the development of the specification. Release of the prototype will be instructive to anyone who intends to implement the specification. More specifically, our vendor collaborators will benefit from the availability of the prototype. The second is in direct support of the PowerInsight power measurement device, which was co-developed with Penguin Computing. The software provides a cluster wide measurement capability enabled by the PowerInsight device. The software can be used by anyone who purchases a PowerInsight device. The software will allow the user to easily collect power and energy information of a node that is instrumented with PowerInsight. The software can also be used as an example prototype implementation of the High Performance Computing Power Application Programming Interface Specification.

Laros III, James↗
DOE OSTI2014

Power API Prototype

The software serves two purposes. The first purpose of the software is to prototype the Sandia High Performance Computing Power Application Programming Interface Specification effort. The specification can be found at http://powerapi.sandia.gov . Prototypes of the specification were developed in parallel with the development of the specification. Release of the prototype will be instructive to anyone who intends to implement the specification. More specifically, our vendor collaborators will benefit from the availability of the prototype. The second is in direct support of the PowerInsight power measurement device, which was co-developed with Penguin Computing. The software provides a cluster wide measurement capability enabled by the PowerInsight device. The software can be used by anyone who purchases a PowerInsight device. The software will allow the user to easily collect power and energy information of a node that is instrumented with PowerInsight. The software can also be used as an example prototype implementation of the High Performance Computing Power Application Programming Interface Specification.

Source record↗
DOE OSTI2022

Demonstrating the viability of Lagrangian in situ reduction on supercomputers

Performing exploratory analysis and visualization of large-scale time-varying computational science applications is challenging due to inaccuracies that arise from under-resolved data. In recent years, Lagrangian representations of the vector field computed using in situ processing are being increasingly researched and have emerged as a potential solution to enable exploration. However, prior works have offered limited estimates of the encumbrance on the simulation code as they consider “theoretical” in situ environments. Further, the effectiveness of this approach varies based on the nature of the vector field, benefitting from an in-depth investigation for each application area. With this study, an extended version of Sane et al. (2021), we contribute an evaluation of Lagrangian analysis viability and efficacy for simulation codes executing at scale on a supercomputer. We investigated previously unexplored cosmology and seismology applications as well as conducted a performance benchmarking study by using a hydrodynamics mini-application targeting exascale computing. Here, to inform encumbrance, we integrated in situ infrastructure with simulation codes, and evaluated Lagrangian in situ reduction in representative homogeneous and heterogeneous HPC environments. To inform post hoc accuracy, we conducted a statistical analysis across a range of spatiotemporal configurations as well as a qualitative evaluation. Additionally, our study contributes cost estimates for distributed-memory post hoc reconstruction. In all, we demonstrate viability for each application — data reduction to less than 1% of the total data via Lagrangian representations, while maintaining accurate reconstruction and requiring under 10% of total execution time in over 90% of our experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Storing files in a parallel computing system based on user or application specification

Techniques are provided for storing files in a parallel computing system based on a user-specification. A plurality of files generated by a distributed application in a parallel computing system are stored by obtaining a specification from the distributed application indicating how the plurality of files should be stored; and storing one or more of the plurality of files in one or more storage nodes of a multi-tier storage system based on the specification. The plurality of files comprise a plurality of complete files and/or a plurality of sub-files. The specification can optionally be processed by a daemon executing on one or more nodes in a multi-tier storage system. The specification indicates how the plurality of files should be stored, for example, identifying one or more storage nodes where the plurality of files should be stored.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A three-phase workflow for general and expressive representations of nondeterminism in HPC applications

Nondeterminism is an increasingly entrenched property of high-performance computing (HPC) applications and has recently been shown to seriously hamper debugging and reproducibility efforts. Additionally, tools for addressing the nondeterministic debugging problem have emerged, but they do not provide methods for systematically cataloging the nondeterminism in a given application. We propose a three-phase workflow for representing executions of nondeterministic message passing interface programs as event graphs, quantifying their structural similarity with graph kernels, and applying machine learning techniques to investigate shared properties across applications. We present an empirical study comparing two graph kernels’ suitability for this task and propose future uses of the methodology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

RedThreads: An Interface for Application-Level Fault Detection/Correction Through Adaptive Redundant Multithreading

In the presence of accelerated fault rates, which are projected to be the norm on future exascale systems, it will become increasingly difficult for high-performance computing (HPC) applications to accomplish useful computation. Due to the fault-oblivious nature of current HPC programming paradigms and execution environments, HPC applications are insufficiently equipped to deal with errors. We believe that HPC applications should be enabled with capabilities to actively search for and correct errors in their computations. The redundant multithreading (RMT) approach offers lightweight replicated execution streams of program instructions within the context of a single application process. Furthermore, the use of complete redundancy incurs significant overhead to the application performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

High Performance Computing Metrics to Enable Application-Platform Communication

Sandia has invested heavily in scientific/engineering application development and in the research, development, and deployment of large scale HPC platforms to support the computational needs of these applications. As application developers continually expand the capabilities of their software and spend more time on performance tuning of applications for these platforms, HPC platform resources are at a premium as they are a heavily shared resource serving the varied needs of many users. To ensure that the HPC platform resources are being used effciently and perform as designed, it is necessary to obtain reliable data on resource utilization that will allow us to investigate the occurrence, severity, and causes of performance-affecting contention between applications. The work presented in this paper was an initial step to determine if resource contention can be understood and minimized through monitoring, modeling, planning and infrastructure. This paper describes the set of metric definitions, identified in this research, that can be used as meaningful and potentially actionable indicators of performance-affecting contention between applications. These metrics were verified using the observed slowdown of IOR, IMB, and CTH in operating scenarios that forced contention. This paper also describes system/application monitoring activities that are critical to distilling vast amounts of data into quantities that hold the key to understanding for an application's performance under production conditions and that will ultimately aid in Sandia's efforts to succeed in extreme-scale computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Machine learning for nonintrusive model order reduction of the parametric inviscid transonic flow past an airfoil

Fluid flow in the transonic regime finds relevance in aerospace engineering, particularly in the design of commercial air transportation vehicles. Computational fluid dynamics models of transonic flow for aerospace applications are computationally expensive to solve because of the high degrees of freedom as well as the coupled nature of the conservation laws. While these issues pose a bottleneck for the use of such models in aerospace design, computational costs can be significantly minimized by constructing special, structure-preserving surrogate models called reduced-order models. In this work, we propose a machine learning method to construct reduced-order models via deep neural networks and we demonstrate its ability to preserve accuracy with a significantly lower computational cost. In addition, our machine learning methodology is physics-informed and constrained through the utilization of an interpretable encoding by way of proper orthogonal decomposition. Application to the inviscid transonic flow past the RAE2822 airfoil under varying freestream Mach numbers and angles of attack, as well as airfoil shape parameters with a deforming mesh, shows that the proposed approach adapts to high-dimensional parameter variation well. Notably, the proposed framework precludes the knowledge of numerical operators utilized in the data generation phase, thereby demonstrating its potential utility in the fast exploration of design space for diverse engineering applications. Comparison against a projection-based nonintrusive model order reduction method demonstrates that the proposed approach produces comparable accuracy and yet is orders of magnitude computationally cheap to evaluate, despite being agnostic to the physics of the problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Applications of NMR and computational methodologies to study protein dynamics

The overwhelming evidence now illustrates the defining role of atomic-scale protein flexibility in biological events such as allostery, cell signaling, and enzyme catalysis. Over the years, spin relaxation nuclear magnetic resonance (NMR) has provided significant insights on the structural motions occurring on multiple time frames over the course of a protein life span. The present review article aims to illustrate to the broader community how this technique continues to shape many areas of protein science and engineering, in addition to being an indispensable tool for studying atomic-scale motions and functional characterization. Continuing developments in underlying NMR technology alongside software and hardware developments for complementary computational approaches now enable methodologies to routinely provide spatial directionality and structural representations traditionally harder to achieve solely using NMR spectroscopy. In addition to its well-established role in structural elucidation, we present recent examples that illustrate the combined power of selective isotope labeling, relaxation dispersion experiments, chemical shift analyses, and computational approaches for the characterization of conformational sub-states in proteins and enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Image Distortions on a Plastic Interstitial Computed Tomography/Magnetic Resonance Brachytherapy Applicator at 3 Tesla Magnetic Resonance Imaging and Their Dosimetric Impact

Purpose: To quantify magnetic resonance imaging (MRI) distortions on a plastic intracavitary/interstitial applicator with plastic needles at a field strength of 3 T and to determine the dosimetric impact, using patient data. Methods and Materials: For 11 cervical cancer patients, our clinical MRI protocol was extended with 3 scans. From the first scan, a multi-echo acquisition, a map of the magnetic field (B{sub 0}) was calculated and used to quantify the field inhomogeneity. The expected displacements of the applicator were quantified for the clinical sequence using the measured field inhomogeneity and the clinical sequence's bandwidth. The second and third scan were our routine clinical sequence (duration: <5 minutes each), acquired consecutively using opposing readout directions. The displacement of the applicator between these scans is approximately twice the displacement due to B{sub 0} inhomogeneity. The impact of the displacement on the dose was determined by reconstructing the applicator on both scans. The applicator was then shifted and rotated the same distance as the observed displacement to create a worst-case scenario (ie, twice the actual displacement due to B{sub 0} inhomogeneity). Next, the dose to 98%/90% (D{sub 98}/D{sub 90}) of the clinical target volume at high risk, as well as the dose to the most irradiated 2 cm{sup 3} for bladder and rectum, were calculated for the original plan as well as the shifted plan. Results: For a volume of interest containing the intrauterine device and the ovoids the 95th percentile of the absolute displacement ranged between 0.2 and 0.75 mm, over all patients. For all patients, the difference in D{sub 98}/D{sub 90} in the opposing readout scans with the original plan was at most 4.7%/4.3%. For the dose to the most irradiated 2 cm{sup 3} of bladder/rectum, the difference was at most 6.0%/6.3%. Conclusions: The dosimetric impact of distortions on this plastic applicator with plastic needles is limited. Applicator reconstruction for brachytherapy planning purposes is feasible at 3 T MRI.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

SU-F-J-175: Evaluation of Metal Artifact Reduction Algorithms in Computed Tomography and Their Application to Radiation Therapy Treatment Planning

Purpose: High-Z (metal) implants in CT scans cause significant streak-like artifacts in the reconstructed dataset. This results in both inaccurate CT Hounsfield units for the tissue as well as obscuration of the target and organs at risk (OARs) for radiation therapy planning. Herein we analyze two metal artifact reduction algorithms: GE’s Smart MAR and a Metal Deletion Technique (MDT) for geometric and Hounsfield Unit (HU) accuracy. Methods: A CT-to-electron density phantom, with multiple inserts of various densities and a custom Cerrobend insert (Zeff=76.8), is utilized in this continuing study. The phantom is scanned without metal (baseline) and again with the metal insert. Using one set of projection data, reconstructed CT volumes are created with filtered-back-projection (FBP) and the MAR and the MDT algorithms. Regions-of-Interest (ROIs) are evaluated for each insert for HU accuracy; the metal insert’s Full-Width-Half-Maximum (FWHM) is used to evaluate the geometric accuracy. Streak severity is quantified with an HU error metric over the phantom volume. Results: The original FBP reconstruction has a Root-Mean-Square-Error (RMSE) of 57.55 HU (STD=29.19, range=−145.8 to +79.2) compared to baseline. The MAR reconstruction has a RMSE of 20.98 HU (STD=13.92, range=−18.3 to +61.7). The MDT reconstruction has a RMSE of 10.05 HU (STD=10.5, range=−14.8 to +18.6). FWHM for baseline=162.05; FBP=161.84 (−0.13%); MAR=162.36 (+0.19%); MDT=162.99 (+0.58%). Streak severity metric for FBP=19.73 (22.659% bad pixels); MAR=8.743 (9.538% bad); MDT=4.899 (5.303% bad). Conclusion: Image quality, in terms of HU accuracy, in the presence of high-Z metal objects in CT scans is improved by metal artifact reduction reconstruction algorithms. The MDT algorithm had the highest HU value accuracy (RMSE=10.05 HU) and best streak severity metric, but scored the worst in terms of geometric accuracy. Qualitatively, the MAR and MDT algorithms increased detectability of inserts, although there is a loss of in-plane resolution near the metallic insert.

60 APPLIED LIFE SCIENCES↗