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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 OSTI2017

An LLVM Instrumentation Plug-in for Score-P

Reducing application runtime, scaling parallel applications to higher numbers of processes/threads, and porting applications to new hardware architectures are tasks necessary in the software development process. Therefore, developers have to investigate and understand application runtime behavior. Tools such as monitoring infrastructures that capture performance relevant data during application execution assist in this task. The measured data forms the basis for identifying bottlenecks and optimizing the code.Monitoring infrastructures need mechanisms to record application activities in order to conduct measurements. Automatic instrumentation of the source code is the preferred method in most application scenarios. We introduce a plug-in for the LLVM infrastructure that enables automatic source code instrumentation at compile-time. In contrast to available instrumentation mechanisms in LLVM/Clang, our plug-in can selectively include/exclude individual application functions. This enables developers to fine-tune the measurement to the required level of detail while avoiding large runtime overheads due to excessive instrumentation.

Tschüter, Ronny↗
DOE OSTI2020

XPlacer/Tracer

XPlacer/Tracer is a dynamic analysis tool that finds bad memory access patterns in heterogeneous codes. XPlacer/Tracer consists of two components. (1) A configurable ROSE plugin for source code instrumentation of heterogeneous code written in the C/C++ and CUDA programming languages. (2) A sample configuration that instruments memory accesses to dynamic memory in CPU and GPU codes, and a runtime library that tracks these memory accesses at runtime. The collected information is reported in form of a textual summary or as memory map that can be converted to images.

Pirkelbauer, PeterM.↗
DOE OSTI2016

Lightweight runtime checking of C programs with RTC

The C Programming Language is known for being an efficient language that can be compiled on almost any architecture and operating system. However the absence of dynamic safety checks and a relatively weak type system allows programmer oversights that are hard to spot. In this paper, we present RTC, a runtime monitoring tool that instruments unsafe code and monitors the program execution. RTC is built on top of the ROSE compiler infrastructure. RTC finds memory bugs and arithmetic overflows and underflows, and run-time type violations. Most of the instrumentations are directly added to the source file and only require a minimal runtime system. As a result, the instrumented code remains portable. In tests against known error detection benchmarks, RTC found 98% of all memory related bugs and had zero false positives. Finally, in performance tests conducted with well known algorithms, such as binary search and MD5, we determined that our tool has an average run-time overhead rate of 9.7× and memory overhead rate of 3.5×.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Synthesis of polycaprolactone-titanium oxide multilayer films by nanosecond laser pulses and electrospinning technique for better implant fabrication

In this study, a combination of electrospinning and laser texturing is introduced as a novel method for increasing the biocompatibility of metal implants. Besides having a rough laser treated surface, the implant benefits from the high porosity and better wettability of an electrospun fibrous structure, which is a more favorable environment for cell proliferation. Titanium samples were patterned using a nanosecond laser beam and were placed as collectors in an electrospinning machine. They were then soaked in simulated body fluid for four weeks. Energy Dispersive X-ray and X-Ray Diffraction results indicate significantly more hydroxyapatite formation on laser treated samples with nanoscale fibers deposited on their surface. This shows that having a laser treated surface underneath the fibrous layer can improve short-term biocompatibility even before degradation of fibers. The thermal conductivity of the electrospun layer, measured using a Hot Disk Transient Plane Source instrument and computer code, was shown to be considerably lower than that of titanium and very close to bone. The presence of this layer can therefore be beneficial in making the implant more compatible to a biological medium. In case of dental implants, it was shown that this layer can act as a thermal barrier while a hot beverage is consumed and it can decrease the temperature rise by about 60%, which avoids any possible damage to newly formed cells during the healing period.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Parallel sorting algorithm classification: is manual instrumentation necessary?

Understanding parallel algorithms is crucial for accelerating scientific simulations on complex, distributed memory, high-performance computers. Modern algorithm classification approaches learn semantics directly from source code to differentiate between algorithms, however, accessing source code is not always possible. We can learn about parallel algorithms from observing their performance, as programs running the same algorithms and using the same hardware should exhibit similar performance characteristics. We present an approach to learn algorithm classes from parallel performance data directly in order to classify algorithms without access to the source code. We extend previous work to enable classifying parallel sorting algorithms using automatic instrumentation instead of requiring manual region annotations in the source code. In this work, we design and demonstrate a study for classification of parallel sorting algorithms using parallel performance data collected from automatic instrumentation, and evaluate the performance of our new methodology on classification. We leverage Caliper to collect the performance data, Thicket for our exploratory data analysis (EDA), and PyTorch and Scikit-learn to evaluate the effectiveness of random forests, support vector machines (SVMs), decision trees, neural networks, and logistic regressions on parallel performance data. Additionally, we study noise in parallel performance data, whether the removal of noise and pre-processing of the data is necessary to accurately classify parallel sorting algorithms, and determine the effectiveness of features created from performance data. In conclusion, we demonstrate classification accuracy for these five different models of up to 97.7% across four different parallel algorithm classes.

Algorithm Classification↗
DOE OSTI2023

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

2.3.3.404 - National Lab and University Collaboration for MHK Instrumentation and Data Processing Tools

Field and laboratory validation, testing, demonstration, and operation are critical steps for increasing the technology readiness level of marine energy (ME) converters because they provide high-quality testing and performance data that are critical information used to feed all aspects of technology development. This project, in partnership with industry, enables the marine and hydrokinetic energy (MHK) community to reliably and efficiently collect, process, manage, and share quality data by facilitating access to and development of instrumentation, guidelines and data processing/QA tools. Under this project, open-source data processing code (MHKiT) and tools (ME Data Pipeline, MRE Code Hub, PRIMRE Code Catalog), instrumentation (loads measurements), data acquisition systems (miniDAQ), and measurement guidance tools (Telesto, high EMI guidance) were developed to facilitate the collection and processing of quality laboratory and field data. Overall, this project is intended to improve the quality of the data collected during laboratory and field demonstration projects by standardizing the collection and processing techniques, as well as by improving access to instrumentation, code, and measurement guidance. Quality data will, in turn, lead to improved knowledge capture following ME device testing.

data processing↗
DOE OSTI2018

Method for instruction sequence execution analysis and visualization

Various technologies pertaining to computer-executable instruction sequence forensics are described herein. In a general embodiment, an application development framework supports a function library that includes a plurality of recording functions. Calls to these functions are inserted into source code or bytecode of the computer-executable instruction sequence. The source code is then compiled, resulting in formation of instrumented machine code of the computer-executable instruction sequence. Alternately, the runtime environment interprets instrumented bytecode for the instruction sequence. A processor executes the machine code, and the called functions cause the processor to generate forensic data pertaining to portions of the computer-executable instruction sequence that correspond to locations in the source code where the calls were inserted. An execution instance of the computer-executable instruction sequence is visualized based upon the forensic data.

Sundermier, Amy↗
DOE OSTI2021

Measurement and analysis of GPU-accelerated applications with HPCToolkit

To address the challenge of performance analysis on the US DOE’s forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications. To help developers understand the performance of accelerated applications as a whole, HPCToolkit’s measurement and analysis tools attribute metrics to calling contexts that span both CPUs and GPUs. To measure GPU-accelerated applications efficiently, HPCToolkit employs a novel wait-free data structure to coordinate monitoring and attribution of GPU performance. To help developers understand the performance of complex GPU code generated from high-level programming models, HPCToolkit constructs sophisticated approximations of call path profiles for GPU computations. To support fine-grained analysis and tuning, HPCToolkit uses PC sampling and instrumentation to measure and attribute GPU performance metrics to source lines, loops, and inlined code. To supplement fine-grained measurements, HPCToolkit can measure GPU kernel executions using hardware performance counters. To provide a view of how an execution evolves over time, HPCToolkit can collect, analyze, and visualize call path traces within and across nodes. Finally, on NVIDIA GPUs, HPCToolkit can derive and attribute a collection of useful performance metrics based on measurements using GPU PC samples. Here, we illustrate HPCToolkit’s new capabilities for analyzing GPU-accelerated applications with several codes developed as part of the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Metabolite Spectral Accuracy on Orbitraps

Orbitraps are high-resolution ion-trap mass spectrometers that are widely used in metabolomics. While the mass accuracy and resolving power of orbitraps have been extensively documented, their spectral accuracy, i.e., accuracy in measuring the abundances of isotopic peaks, remains less studied. In analyzing spectra of unlabeled metabolites, we discovered a systematic under representation of heavier natural isotopic species, especially for high molecular weight metabolites (~20% under-measurement of [M + 1]/[M + 0] ratio at m/z 600). We hypothesize that these discrepancies arise for metabolites far from the lower limit of the mass scan range, due to the weaker containment in the C-trap that results in suboptimal trajectories inside the Orbitrap analyzer. Consistent with this, spectral fidelity was restored by dividing the mass scan range (initially 75 m/z to 1000 m/z) into two scan events, one for lower molecular weight and the other for higher molecular weight metabolites. Having thus obtained accurate mass spectra at high resolution, we found that natural isotope correction for high-resolution labeling data requires more sophisticated algorithms than typically employed: the correction algorithm must take into account whether isotopologues with the same nominal mass are resolved. We present an algorithm and associated open-source code, named AccuCor, for this purpose. Together, these improvements in instrument parameters and natural isotope correction enable more accurate measurement of metabolite labeling and thus metabolic flux.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Improvements to PVWatts for Fixed and One-Axis Tracking Systems

This work presents improvements to the widely used NREL PVWatts photovoltaic system energy model to improve modeling accuracy for typical fixed and one axis system designs. These improvements allow users to more credibly and quickly evaluate competing system designs in early stage feasibility, and are shown to improve PVWatts' system performance prediction capabilities without major impact to ease of use.

14 SOLAR ENERGY↗
DOE OSTI2018

Proof of Concept Coded Aperture Miniature Mass Spectrometer Using a Cycloidal Sector Mass Analyzer, a Carbon Nanotube (CNT) Field Emission Electron Ionization Source, and an Array Detector

Despite many potential applications, miniature mass spectrometers have had limited adoption in the field due to the tradeoff between throughput and resolution that limits their performance relative to laboratory instruments. Recently, a solution to this tradeoff has been demonstrated by using spatially coded apertures in magnetic sector mass spectrometers, enabling throughput and signal-to-background improvements of greater than an order of magnitude with no loss of resolution. This paper describes a proof of concept demonstration of a cycloidal coded aperture miniature mass spectrometer (C-CAMMS) demonstrating use of spatially coded apertures in a cycloidal sector mass analyzer for the first time. C-CAMMS also incorporates a miniature carbon nanotube (CNT) field emission electron ionization source and a capacitive transimpedance amplifier (CTIA) ion array detector. Results confirm the cycloidal mass analyzer’s compatibility with aperture coding. A >10× increase in throughput was achieved without loss of resolution compared with a single slit instrument. Several areas where additional improvement can be realized are identified. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian

This repository contains both simulated and experimental structure factor data for the data challenge involving the inverse scattering problem. The simulated data were generated during a machine-learning-assisted optimization routine described in ref[1]. The experimental structure factor was measured on a rare-earth oxide, Dy2Ti2O7 using diffuse neutron scattering from time-of-flight techniques on the CORELLI instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. A Metropolis Monte Carlo code implemented to run in a High-performance computing setting was used to calculated simulated structure factors for the spin-ice Hamiltonian at 680 mK, which is the same temperature as for the experimental data. The total size of all the files in this repository is 5.12 GB. A detailed description of the files is given below. ExperimentalData_630mK.dat – A linearized version of 3-dimensional experimental data of size 61×81×21. This data was processed to remove an estimation of non-magnetic background, including nuclear scattering signal and instrumentation background. Parameters.dat – 6700 samples were evaluated over the 4-dimensional parameter space (J_1, J_2, J_3 and J_(3^' )). There is an additional parameter, D in the spin Hamiltonian to mimic the dipolar interaction between magnetic ions. However, this parameter, D was fixed to a value determined by prior work. This file contains five columns for the parameters J_1, J_2, J_3, J_(3^' ) and D respectively. 3D_Simulation_Data.dat – The simulated structure factor, S(Q) data are included in this file. Each raw contains a linearized array of 3D volumes of S(Q) calculated for the parameter set given in the corresponding row of the file Parameters.dat. The size of the volume data was matched to the experimental data. Qx(h,-h,0).dat, Qy(k,k,-2k).dat, Qz(l,l,l).dat – These files contain the h, k, and l values along with the reciprocal vectors [h,-h,0], [k,k,-2k] and [l,l,l] respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Unconfined Compression Results on Core from Boreholes U-15n#12 and U-15n#13, NNSS in support of SPE

The Nevada National Security Site (NNSS) serves as the geologic setting for a Source Physics Experiment (SPE) program. The SPE provides ground truth data to create and improve strong ground motion and seismic S-wave generation and propagation models. The NNSS was chosen as the test bed because it provides a variety of geologic settings ranging from relatively simple to very complex. Each series of SPE testing will comprise the setting and firing of explosive charges (source) placed in a central borehole at varying depths and recording ground motions in instrumented boreholes located in two rings around the source, positioned at different radii. Modeling using advanced simulation codes will be performed both before and after each test to predict ground response and to improve models based on acquired field data, respectively. A key component in the predictive capability and ultimate validation of the models is the full understanding of the intervening geology between the source and the instrumented boreholes including the geomechanical behavior of the site's rock/structural features. This report summarizes unconfined compression testing (UCS) from coreholes U-15n#12 and U-15n#13 and compares those datasets to UCS results from coreholes U-15n and U-15n#10. U-15n#12 corehole was drilled at -60° to the horizontal and U-15n#13 was drilled vertically in granitic rock (quartz monzonite) after the third SPE shot. Figure 1 illustrates at the surface, U 15n#12 and U-15n#13 coreholes were approximately 30 meters and 10 meters from the central SPE borehole (U-15n) respectively. Corehole U-15n#12 intersects the central SPE borehole (U 15n) at a core depth of 174 feet (approximately 150 feet vertical depth). The location of U 15n#12 and U-15n#13 is the site of the first, second and third SPE's, in Area 15 of the NNSS.

58 GEOSCIENCES↗
DOE OSTI2018

Unconfined Compression Results on Core from Borehole U-15n#10, NNSS, in support of SPE

The Nevada National Security Site (NNSS) serves as the geologic setting for a Source Physics Experiment (SPE) program. The SPE provides ground truth data to create and improve strong ground motion and seismic S-wave generation and propagation models. The NNSS was chosen as the test bed because it provides a variety of geologic settings ranging from relatively simple to very complex. Each series of SPE testing will comprise the setting and firing of explosive charges (source) placed in a central borehole at varying depths and recording ground motions in instrumented boreholes located in two rings around the source, positioned at different radii. Modeling using advanced simulation codes will be performed both before and after each test to predict ground response and to improve models based on acquired field data, respectively. A key component in the predictive capability and ultimate validation of the models is the full understanding of the intervening geology between the source and the instrumented boreholes including the geomechanical behavior of the site's rock/structural features. This memorandum reports on an initial phase of unconfined compression testing from corehole U-15n#10. Specimens tested came from the U-15n#10 core hole, which was drilled at -60° to the horizontal in granitic rock (quartz monzonite) after the second SPE shot (SPE-2). Figure 1 illustrates at the surface, the core hole was approximately 90 feet from the central SPE borehole. Corehole U 15n#10 intersects the central SPE borehole (U-15n) at a core depth of 170 feet (approximately 150 feet vertical depth) which is within the highly damaged zone of SPE-2. The U-15n#10 location is the site of the first, second and third SPE's, in Area 15 of the NNSS.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mechanical Testing Results on Core from Borehole U-15n, NNSS, in support of SPE

The Nevada National Security Site (NNSS) will serve as the geologic setting for a Source Physics Experiment (SPE) program. The SPE will provide ground truth data to create and improve strong ground motion and seismic S-wave generation and propagation models. The NNSS was chosen as the test bed because it provides a variety of geologic settings ranging from relatively simple to very complex. Each series of SPE testing will comprise the setting and firing of explosive charges (source) placed in a central bore hole at varying depths and recording ground motions in instrumented bore holes located in two rings around the source positioned at different radii. Modeling using advanced simulation codes will be performed both a priori and after each test to predict ground response and to improve models based on acquired field data, respectively. A key component in the predictive capability and ultimate validation of the models is the full understanding of the intervening geology between the source and the instrumented bore holes including the geomechanical behavior of the site rock/structural features. This report presents a limited scope of work for an initial phase of primarily unconfined compression testing. Samples tested came from the U-15n core hole, which was drilled in granitic rock (quartz monzonite). The core hole was drilled at the location of the central SPE borehole, and thus represents material in which the explosive charges will be detonated. The U-15n location is the site of the first SPE, in Area 15 of the NNSS.

58 GEOSCIENCES↗
DOE OSTI2017

A convolutional neural network approach to calibrating the rotation axis for X-ray computed tomography

This paper presents an algorithm to calibrate the center-of-rotation for X-ray tomography by using a machine learning approach, the Convolutional Neural Network (CNN). The algorithm shows excellent accuracy from the evaluation of synthetic data with various noise ratios. It is further validated with experimental data of four different shale samples measured at the Advanced Photon Source and at the Swiss Light Source. The results are as good as those determined by visual inspection and show better robustness than conventional methods. CNN has also great potential for reducing or removing other artifacts caused by instrument instability, detector non-linearity, etc . An open-source toolbox, which integrates the CNN methods described in this paper, is freely available through GitHub at tomography/xlearn and can be easily integrated into existing computational pipelines available at various synchrotron facilities. Source code, documentation and information on how to contribute are also provided.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗