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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unified Language Frontend for Physic-Informed AI/ML

Artificial intelligence and machine learning (AI/ML) are becoming important tools for scientific modeling and simulation as in several other fields such as image analysis and natural language processing. ML techniques can leverage the computing power available in modern systems and reduce the human effort needed to configure experiments, interpret and visualize results, draw conclusions from huge quantities of raw data, and build surrogates for physics based models. Domain scientists in fields like fluid dynamics, microelectronics and chemistry can automate many of their most difficult and repetitive tasks or improve the design times by use of the faster ML-surrogates. However, modern ML and traditional scientific highperformance computing (HPC) tend to use completely different software ecosystems. While ML frameworks like PyTorch and TensorFlow provide Python APIs, most HPC applications and libraries are written in C++. Direct interoperability between the two languages is possible but is tedious and error-prone. In this work, we show that a compiler-based approach can bridge the gap between ML frameworks and scientific software with less developer effort and better efficiency. We use the MLIR (multi-level intermediate representation) ecosystem to compile a pre-trained convolutional neural network (CNN) in PyTorch to freestanding C++ source code in the Kokkos programming model. Kokkos is a programming model widely used in HPC to write portable, shared-memory parallel code that can natively target a variety of CPU and GPU architectures. Our compiler-generated source code can be directly integrated into any Kokkosbased application with no dependencies on Python or cross-language interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Oak Ridge National Laboratory Modernizing the Kokkos Build System: Using CMake to Encapsulate the Complexity of Build Instructions for Performance Portable Libraries

Kokkos, a C++ library focused on performance portability, requires a build system that can work with a variety of compilers and hardware. Ideally, users need only select the compiler and architecture and should not have to know or specify how programs using Kokkos are built. CMake can be used to create a flexible, robust build system and automatically configures compilers and settings based on the user’s inputs. Nevertheless, Kokkos’ requirements as a performance portability library for the build system exceed CMake’s current capabilities. This report describes the requirements, solutions, and testing of various implementations to create a CMake-based build system suitable for Kokkos. It compares the strengths and shortcomings of the approaches and evaluates the implementations with respect to the requirements. Because no solution was found to meet all of the requirements, the Kokkos team engaged with the CMake development team to discuss and plan a path toward support for performance-portable build systems in CMake in the future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Thermal Tolerance Metrics for Freshwater Fish, CONUS, Version 1

This dataset is a compilation of 13 thermal response metrics for 834 freshwater fish species across the conterminous United States (CONUS). The data were extracted from six published sources, many of which are compilations of data from other sources. The data were harmonized for comparison, and additional variables were added to summarize the metrics. The dataset is presented as a spreadsheet containing 17 sheets. The first sheet (datasets) describes the data sources. Other sheets describe the source and compilation variables in detail.

13 HYDRO ENERGY↗
DOE OSTI2018

Relating soil gas to weathering using rock and regolith geochemistry

Weathering-induced fracturing (WIF) has been posited to be a mechanism that develops secondary porosity when mineral reaction fronts separate over depth intervals in regolith, and, in particular, when oxidation (which can promote porosity development through volume expansion) occurs deeper than dissolution (which grows porosity through material removal). If this is true, then the protolith’s capacity to reduce O2 (for example, the Fe(II) content) and O2 availability should affect WIF. This study explores the hypothesis that if the ratio of pO2 to pCO2, in soil water, R’(aq), is greater than the ratio of the capacity of the protolith to consume O2 and CO2, R0, then WIF is more likely to occur, and regolith will become thicker. We evaluated this hypothesis by measuring the bulk geochemistry of regolith and rock and monitoring soil gas at three sites, encompassing a wide range of FeO concentrations and regolith thickness: a Pennsylvania (PA) diabase (10.15%; 3.8 m), a Virginia (VA) diabase (10.49%; 1.4 m), and a VA granite (1.45%; 20 m). We inferred soil water O2 concentrations from calculated equilibrium with the measured soil gas pO2. We observed WIF in the VA granite and PA diabase where R’(aq) > R0, while at the site that lacked WIF – VA diabase – the R’(aq) < R0 particularly during the wet season. In the VA diabase, the presence of swelling clays (smectite) limits the ability of the oxidant (O2) to diffuse deeper into the weathering profile during the wet season and microbially accelerated iron oxidation rapidly consumes O2, limiting O2 availability for WIF. Smectite has little to no observable effect on O2 consumption in the PA diabase because the PA diabase is more fractured. A compilation of dissolved soil gas oxidation ratios, the stoichiometric ratio of O2 consumed to CO2 produced, shows that for unsaturated conditions, the mean is -1.45 ± 0.88, which is consistent with aerobic root and microbial respiration and the oxidation of organic matter. For near-saturated conditions, the mean oxidation ratio of the compilation is -3.46 ± 1.79, which is consistent with Fe redox and microbial metabolism under reducing conditions. The consistency between the VA and PA data presented here and the compilation suggests that soil-water surplus drives coupled Fe-redox reactions that may act as a negative feedback, limiting O2 supply and WIF under wetter soil moisture conditions. We defined Rz, the ratio of O2 consumption to CO2 consumption during weathering for each depth interval, z. For all profiles, R’(aq) > Rz near the surface but R’(aq) approaches Rz in the saprolite. We suggest that R’(aq) > Rz in the soil reflects consumption of O2 and production of CO2 due to biotic processes whereas R’(aq) approaching Rz suggests that low fluxes at depth are at least partly dictated by rock and regolith composition, notably tortuosity of pores. In the VA diabase, we observed R’(aq) < Rz occasionally during the wet season in the lowermost soil and saprolite. Thus, at times the O2 availability may be less than the O2 consumption at that depth, consistent with Fe(II) loss and a lack of WIF. Mass-balance calculations show Fe loss in the VA diabase. The influence of rock composition on aqueous O2/CO2 concentrations in saprolite is consistent with the hypothesis that the protolith’s capacity to consume O2 and CO2 has some effect on oxidation and acid consumption deep in the weathering profile.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Global, Regional, and National Fossil-Fuel CO2 Emissions (1751 - 2011) (V. 2015)

Publications containing historical energy statistics make it possible to estimate fossil fuel CO2 emissions back to 1751. Etemad et al. (1991) published a summary compilation that tabulates coal, brown coal, peat, and crude oil production by nation and year. Footnotes in the Etemad et al.(1991) publication extend the energy statistics time series back to 1751. Summary compilations of fossil fuel trade were published by Mitchell (1983, 1992, 1993, 1995). Mitchell's work tabulates solid and liquid fuel imports and exports by nation and year. These pre-1950 production and trade data were digitized and CO2 emission calculations were made following the procedures discussed in Marland and Rotty (1984) and Boden et al. (1995). Further details on the contents and processing of the historical energy statistics are provided in Andres et al. (1999). The 1950 to present CO2 emission estimates are derived primarily from energy statistics published by the United Nations (2014), using the methods of Marland and Rotty (1984). The energy statistics were compiled primarily from annual questionnaires distributed by the U.N. Statistical Office and supplemented by official national statistical publications. As stated in the introduction of the Statistical Yearbook, "in a few cases, official sources are supplemented by other sources and estimates, where these have been subjected to professional scrutiny and debate and are consistent with other independent sources." Data from the U.S. Department of Interior's Geological Survey (USGS 2014) were used to estimate CO2 emitted during cement production. Values for emissions from gas flaring were derived primarily from U.N. data but were supplemented with data from the U.S. Department of Energy's Energy Information Administration (1994), Rotty (1974), and data provided by G. Marland. Greater details about these methods are provided in Marland and Rotty (1984), Boden et al. (1995), and Andres et al. (1999).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Global, Regional, and National Fossil-Fuel CO2 Emissions (1751 - 2013) (V. 2016)

Publications containing historical energy statistics make it possible to estimate fossil fuel CO2 emissions back to 1751. Etemad et al. (1991) published a summary compilation that tabulates coal, brown coal, peat, and crude oil production by nation and year. Footnotes in the Etemad et al.(1991) publication extend the energy statistics time series back to 1751. Summary compilations of fossil fuel trade were published by Mitchell (1983, 1992, 1993, 1995). Mitchell's work tabulates solid and liquid fuel imports and exports by nation and year. These pre-1950 production and trade data were digitized and CO2 emission calculations were made following the procedures discussed in Marland and Rotty (1984) and Boden et al. (1995). Further details on the contents and processing of the historical energy statistics are provided in Andres et al. (1999). The 1950 to present CO2 emission estimates are derived primarily from energy statistics published by the United Nations (2016), using the methods of Marland and Rotty (1984). The energy statistics were compiled primarily from annual questionnaires distributed by the U.N. Statistical Office and supplemented by official national statistical publications. As stated in the introduction of the Statistical Yearbook, "in a few cases, official sources are supplemented by other sources and estimates, where these have been subjected to professional scrutiny and debate and are consistent with other independent sources." Data from the U.S. Department of Interior's Geological Survey (USGS 2016) were used to estimate CO2 emitted during cement production. Values for emissions from gas flaring were derived primarily from U.N. data but were supplemented with data from the U.S. Department of Energy's Energy Information Administration (1994), Rotty (1974), and data provided by G. Marland. Greater details about these methods are provided in Marland and Rotty (1984), Boden et al. (1995), and Andres et al. (1999).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Exploring code portability solutions for HEP with a particle tracking test code

Traditionally, high energy physics (HEP) experiments have relied on x86 CPUs for the majority of their significant computing needs. As the field looks ahead to the next generation of experiments such as DUNE and the High-Luminosity LHC, the computing demands are expected to increase dramatically. To cope with this increase, it will be necessary to take advantage of all available computing resources, including GPUs from different vendors. A broad landscape of code portability tools—including compiler pragma-based approaches, abstraction libraries, and other tools—allow the same source code to run efficiently on multiple architectures. In this paper, we use a test code taken from a HEP tracking algorithm to compare the performance and experience of implementing different portability solutions. While in several cases portable implementations perform close to the reference code version, we find that the performance varies significantly depending on the details of the implementation. Achieving optimal performance is not easy, even for relatively simple applications such as the test codes considered in this work. Several factors can affect the performance, such as the choice of the memory layout, the memory pinning strategy, and the compiler used. The compilers and tools are being actively developed, so future developments may be critical for their deployment in HEP experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

REDSHIFT-INDEPENDENT DISTANCES IN THE NASA/IPAC EXTRAGALACTIC DATABASE: METHODOLOGY, CONTENT, AND USE OF NED-D

Estimates of galaxy distances based on indicators that are independent of cosmological redshift are fundamental to astrophysics. Researchers use them to establish the extragalactic distance scale, to underpin estimates of the Hubble constant, and to study peculiar velocities induced by gravitational attractions that perturb the motions of galaxies with respect to the “Hubble flow” of universal expansion. In 2006 the NASA/IPAC Extragalactic Database (NED) began making available a comprehensive compilation of redshift-independent extragalactic distance estimates. A decade later, this compendium of distances (NED-D) now contains more than 100,000 individual estimates based on primary and secondary indicators, available for more than 28,000 galaxies, and compiled from over 2000 references in the refereed astronomical literature. This paper describes the methodology, content, and use of NED-D, and addresses challenges to be overcome in compiling such distances. Currently, 75 different distance indicators are in use. We include a figure that facilitates comparison of the indicators with significant numbers of estimates in terms of the minimum, 25th percentile, median, 75th percentile, and maximum distances spanned. Brief descriptions of the indicators, including examples of their use in the database, are given in an appendix.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

SALT3: An Improved Type Ia Supernova Model for Measuring Cosmic Distances

Abstract A spectral-energy distribution (SED) model for Type Ia supernovae (SNe Ia) is a critical tool for measuring precise and accurate distances across a large redshift range and constraining cosmological parameters. We present an improved model framework, SALT3, which has several advantages over current models—including the leading SALT2 model (SALT2.4). While SALT3 has a similar philosophy, it differs from SALT2 by having improved estimation of uncertainties, better separation of color and light-curve stretch, and a publicly available training code. We present the application of our training method on a cross-calibrated compilation of 1083 SNe with 1207 spectra. Our compilation is 2.5× larger than the SALT2 training sample and has greatly reduced calibration uncertainties. The resulting trained SALT3.K21 model has an extended wavelength range 2000–11,000 Å (1800 Å redder) and reduced uncertainties compared to SALT2, enabling accurate use of low- z I and iz photometric bands. Including these previously discarded bands, SALT3.K21 reduces the Hubble scatter of the low- z Foundation and CfA3 samples by 15% and 10%, respectively. To check for potential systematic uncertainties, we compare distances of low (0.01 < z < 0.2) and high (0.4 < z < 0.6) redshift SNe in the training compilation, finding an insignificant 3 ± 14 mmag shift between SALT2.4 and SALT3.K21. While the SALT3.K21 model was trained on optical data, our method can be used to build a model for rest-frame NIR samples from the Roman Space Telescope. Our open-source training code, public training data, model, and documentation are available at https://saltshaker.readthedocs.io/en/latest/ , and the model is integrated into the sncosmo and SNANA software packages.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Atomic Data Revisions for Transitions Relevant to Observations of Interstellar, Circumgalactic, and Intergalactic Matter

Measurements of element abundances in galaxies from astrophysical spectroscopy depend sensitively on the atomic data used. With the goal of making the latest atomic data accessible to the community, we present a compilation of selected atomic data for resonant absorption lines at wavelengths longward of 911.753 Å (the H i Lyman limit), for key heavy elements (heavier than atomic number 5) of astrophysical interest. In particular, we focus on the transitions of those ions that have been observed in the Milky Way interstellar medium (ISM), the circumgalactic medium (CGM) of the Milky Way and/or other galaxies, and the intergalactic medium (IGM). We provide wavelengths, oscillator strengths, associated accuracy grades, and references to the oscillator strength determinations. We also attempt to compare and assess the recent oscillator strength determinations. For about 22% of the lines that have updated oscillator strength values, the differences between the former values and the updated ones are ≳0.1 dex. Our compilation will be a useful resource for absorption line studies of the ISM, as well as studies of the CGM and IGM traced by sight lines to quasars and gamma-ray bursts. Studies (including those enabled by future generations of extremely large telescopes) of absorption by galaxies against the light of background galaxies will also benefit from our compilation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

pLiner

Compiler optimizations can alter significantly the numerical results of scientific computing applications. When numerical results differ significantly between compilers, optimization levels, and floating-point hardware, these numerical inconsistencies can impact programming productivity. pLiner is a framework that helps programmers identify locations in the source code that are highly affected by compiler optimizations. pLiner uses a novel approach to identify such code locations by enhancing the floatingpoint precision of variables and expressions. Using a guided search to locate the most significant code regions, pLiner can report to users such locations at different granularities, file, function, and line of code.

Laguna Peralta, Ignacio↗
DOE OSTI2017

National Brackish Groundwater Assessment 2017

Brackish groundwater (BGW), defined for this assessment as having a dissolved-solids concentration between 1,000 and 10,000 milligrams per liter, is an unconventional source of water that may offer a partial solution to current (2016) and future water challenges. In support of the National Water Census, the U.S. Geological Survey has completed a BGW assessment to gain a better understanding of the occurrence and characteristics of BGW resources of the United States as an alternative source of water. Analyses completed as part of this assessment relied on previously collected data from multiple sources, and no new data were collected. One of the most important contributions of this assessment was the creation of a database containing chemical data and aquifer information for the known quantities of BGW in the United States. Data were compiled from single publications to large datasets and from local studies to national assessments, and includes chemical data on the concentrations of dissolved solids, major ions, trace elements, nutrients, radionuclides, and physical properties of the resource (pH, temperature, specific conductance). This database represents data from a compilation of water-quality samples from 100,000+ (major-ions data) to 300,000+ (dissolved-solids data) groundwater wells across the continental U.S., Alaska, Hawaii, Puerto Rico, the U.S. Virgin Islands, Guam, and American Samoa. The data are published here as an ESRI geodatabase with a point feature class and associated attribute table, and also as non-proprietary comma-separated value table. It was not possible to compile all data available for the Nation, and data selected for this investigation were mostly limited to larger datasets that were available in a digital format.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1964

Space-Cabin Atmospheres: Part II - Fire and Blast Hazards. A Literature Review

The rapid evolution of aircraft and, lately, space vehicles has brought with it the ever-increasing difficulty of designing for prevention of fires and explosions. The present-day sealed cabin with its limited work space, unusual atmospheric constituents, and lack of flexibility in emergency situations has brought new and ill-defined hazards into the picture. In the past, numerous data have been compiled on the fire and explosion characteristics of all things combustible. Unfortunately, much of the material is not pertinent to the actual operational problems in space. The confusion and controversy arising from attempts to evaluate the space-cabin fire problem appear to stem from past failure to compile the scattered data and to expose it to critical review and selection. In the compilation that follows, an attempt has been made to review the best available data that was deemed actually pertinent to the present problem. The effects of unusual atmospheres have been emphasized, but, as will soon be evident, other physical parameters also play a major role in determining the nature of the problem. Chapter 1 contains a discussion of pertinent definitions and theory. This is detailed only to the point of anticipating some of the problems of interpretation that may arise in other chapters of the report. Included in this chapter is speculation on the impact of unusual environmental conditions such as aerodynamic heating, reduced gravitational acceleration, and low ambient pressures. Chapter 2 covers flammable fabrics and carbonaceous solids; Chapter 3, specific fire hazards involving flammable liquids, vapors, and gases; and Chapter 4, electrical fires. Chapter 5 covers the fire, blast, and flash hazards from meteoroid penetration; and Chapter 6, the problems of fire prevention and extinguishment in space cabins. Chapter 7 reviews the factors of fire and blast hazards in selection of a space-cabin atmosphere.

Roth, Emanuel M.↗
NASA NTRS1969

COGENT programming manual

COGENT /COmpiler and GENeralized Translator/ programming system is a compiler whose input language enables a description of symbolic and linguistic manipulation algorithms. Primarily for use as a compiler-compiler, it is also applicable to algebraic manipulation, mechanical theorem proving, and heuristic programming.

Reynolds, J. C.↗
NASA NTRS1971

Automatic recognition of vector and parallel operations in a higher level language

A compiler for recognizing statements of a FORTRAN program which are suited for fast execution on a parallel or pipeline machine such as Illiac-4, Star or ASC is described. The technique employs interval analysis to provide flow information to the vector/parallel recognizer. Where profitable the compiler changes scalar variables to subscripted variables. The output of the compiler is an extension to FORTRAN which shows parallel and vector operations explicitly.

Schneck, P. B.↗
NASA NTRS1972

Study of the application of ERTS-A imagery to fracture-related mine safety hazards in the coal mining industry

The author has identified the following significant results. Various data compilation and analysis activities in support of ERTS-1 imagery interpretation are in progress or are completed. These include the compilation of mine accident data, areas of mine roof instability and the analysis of high altitude color infrared photography and low altitude color and color infrared photography which was acquired by NASA in support of the project. The photography reveals that many fracture lineaments are detectable through a varied thickness of glacial till. These data will be compiled on a series of 1:250,000 scale base maps and evaluated for a correlation between fracture zones and mine accidents and rooffalls. Due to high occurrence of cloud cover in the project area and to the delay in imagery shipments, little progress has been made in the analysis of ERTS-1 imagery.

Wier, C. E.↗
NASA NTRS1973

Evaluation of ERTS-1 data applications to geologic mapping, structural analysis and mineral resource inventory of South America with special emphasis on the Andes Mountain region

The author has identified the following significant results. ERTS-1 data is ideally suited for small-scale geologic mapping and structural analysis of remote, inaccessible areas such as the Andes of South America. The synoptic view of large areas, low sun-angle and multispectral nature of the images provide the right ingredients for improving existing geologic and other maps of the regions. In most areas it has been possible to compile geologic, drainage, and cultural interpretive overlays to individual scenes mainly using MSS bands 4, 5, and 7. A test image mosaic using MSS band 6 is being compiled for Test Area 7 (La Paz, Bolivia). It will be at a scale of 1:1,000,000 and cover 4 x 6 degrees of latitude and longitude and will serve as a compilation base on which to join the overlays. Repetitive data shows changes in river channels and sedimentation plumes, changes in lake shorelines, and surface moisture distribution. Vegetation and snow line changes in the Andes have been recognized. A year of seasonal data, however, has not yet been acquired due to tape recorder failure.

Carter, W. D.↗
NASA NTRS1973

Evaluate ERTS imagery for mapping and detection of changes of snowcover on land and on glaciers

The author has identified the following significant results. The standard error of measurement of snow covered areas in major drainage basins in the Cascade Range, Washington, using single measurements of ERTS-1 images, was found to range from 11% to 7% during a typical melt season, but was as high as 32% in midwinter. Many dangerous glacier situations in Alaska, Yukon, and British Columbia were observed on ERTS-1 imagery. Glacier dammed lakes in Alaska are being monitored by ERTS-1. Embayments in tidal glaciers show changes detectable by ERTS-1. Surges of Russell and Tweedsmuir Glaciers, now in progress, are clearly visible. The Tweedsmuir surge is likely to dam the large Alsek River by mid-November, producing major floods down-river next summer. An ERTS-1 image of the Pamir Mountains, Tadjik S.S.R., shows the surging Medvezhii (Bear) Glacier just after its surge of early summer which dammed the Abdukagor Valley creating a huge lake and later a flood in the populous Vanch River Valley. A map was compiled from an ERTS-1 image of the Lowell Glacier after its recent surge, compared with an earlier map compiled from pain-stakingly compiled from a mosaic of many aerial photographs, in a total elapsed time of 1.5 hours. This demonstrates the value of ERTS-1 for rapid mapping of large features.

Meier, M. F.↗