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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A Simple Computational Proxy for Screening Magnetocaloric Compounds

Alternating cycles of isothermal magnetization and adiabatic demagnetization applied to a magnetocaloric material can drive refrigeration in very much the same manner as cycles of gas compression and expansion. The material property of interest in finding candidate magnetocaloric materials is ΔS M , their gravimetric entropy change upon application of a magnetic field under isothermal conditions. There is, however, no general method for screening materials for such an entropy change without actually performing the relevant, time- and effort-intensive magnetic measurements. Here we propose a simple computational proxy based on performing nonmagnetic and magnetic density functional theory calculations on magnetic materials. This proxy, which we term the magnetic deformation Σ M , is a measure of how much the unit cell deforms comparing with the relaxed structures with and without the inclusion of spin polarization. Σ M appears to correlate very well with experimentally measured magnetic entropy change values. Here, the proxy has been tested against 33 ferromagnetic materials with known ΔS M , including nine materials newly measured for this study. It has then been used to screen 134 ferromagnetic materials for which the magnetic entropy has not yet been reported, identifying 30 compounds as being promising for further study. As a demonstration of the effectiveness of our approach, we have prepared one of these compounds and measured its isothermal entropy change. MnCoP, with a T C of 575 K, shows a maximal ΔS M of –6.0 J kg –1 K –1 for an H = 5 T applied field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Compare linear-system solver and preconditioner stacks with emphasis on GPU performance and propose phase-2 NGP solver development pathway

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind project are Nalu-Wind, which is an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, and OpenFAST, which is a whole-turbine simulation code. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and a momentum equation for the velocity. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. In this report we evaluated GPU-performance baselines for the linear solvers in the Trilinos and hypre solver stacks using two representative Nalu-Wind simulations: an atmospheric boundary layer precursor simulation on a structured mesh, and a fixed-wing simulation using unstructured overset meshes. Both strong-scaling and weak-scaling experiments were conducted on the OLCF supercomputer Summit and similar proxy clusters. We focused on the performance of multi-threaded Gauss-Seidel and two-stage Gauss-Seidel that are extensions of classical Gauss-Seidel; of one-reduce GMRES, a communication-reducing variant of the Krylov GMRES; and algebraic multigrid methods that incorporate the afore-mentioned methods. The team has established that AMG methods are capable of solving linear systems arising from the fixed-wing overset meshes on CPU, a critical intermediate result for ExaWind FY20 Q3 and Q4 milestones. For the fixed-wing strong-scaling study (model with 3M grid-points), the team identified that Nalu-Wind simulations with the new Trilinos and hypre solvers scale to modest GPU counts, maintaining above 70% efficiency up to 6 GPUs. However, there still remain significant bottlenecks to performance: matrix assembly (hypre), AMG setup (hypre and Trilinos) In the weak-scaling experiments (going from 0.4M to 211M gridpoints), it's shown that the solver apply phases are faster on GPUs, but that Nalu-Wind simulation times grow, primarily due to the multigrid-setup process. Finally, based on the report outcomes, we propose a linear solver path-forward for the remainder of the ExaWind project. Near term, the NREL team will continue their work on GPU-based linear-system assembly. They will also investigate how the use of alternatives to the NVIDIA UVM (unified virtual memory) paradigm affects performance. Longer term, the NREL team will evaluate algorithmic performance on other types of accelerators and merge their improvements back to the main hypre repository branch. Near term, the Trilinos team will address performance bottlenecks identified in this milestone, such as implementing a GPU-based segregated momentum solve and reusing matrix graphs across linear-system assembly phases. Longer term, the Trilinos team will do detailed analysis and optimization of multigrid setup.

17 WIND ENERGY↗
DOE OSTI2023

Performance Evaluation of Heterogeneous GPU Programming Frameworks for Hemodynamic Simulations

Preparing for the deployment of large scientific and engineering codes on upcoming exascale systems with GPU-dense nodes is made challenging by the unprecedented diversity of device architectures and heterogeneous programming models. In this work, we evaluate the process of porting a massively parallel, fluid dynamics code written in CUDA to SYCL, HIP, and Kokkos with a range of backends, using a combination of automated tools and manual tuning. We use a proxy application along with a custom performance model to inform the results and identify additional optimization strategies. At scale performance of the programming model implementations are evaluated on pre-production GPU node architectures for Frontier and Aurora, as well as on current NVIDIA device-based systems Summit and Polaris. Real-world workloads representing 3D blood flow calculations in complex vasculature are assessed. Our analysis highlights critical trade-offs between code performance, portability, and development time.

Martin, Aristotle↗
DOE OSTI2021

Implementing a neural network interatomic model with performance portability for emerging exascale architectures

The two main thrusts of computational science are increasingly accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and data driven interatomic models, e.g. neural network potentials, and novel hardware architectures, e.g. GPUs. Current implementations of neural network potentials are orders of magnitude slower than traditional interatomic models and while looming exascale computing offers the ability to run large, accurate simulations with these models, achieving portable performance for MD with new and varied exascale hardware requires rethinking traditional algorithms, using novel data structures, and library solutions. We re-implement a neural network interatomic model in CabanaMD, an MD proxy application, built on libraries developed for performance portability. Our implementation shows significantly improved thread scaling in this complex kernel as compared to a current LAMMPS implementation, across both strong and weak scaling. Our single-source solution enables simulations up to 20 million atoms on a single CPU node and 4 million atoms with improved performance on a single GPU. Furthermore, we also explore parallelism and data layout choices (using flexible data structures called AoSoAs) and their effect on performance, seeing up to ~50% and ~5% improvements in performance on a GPU by choosing the right level of parallelism and data layout respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Proxy Applications for Converged Workloads: DMC LDRD Initiative

Modern scientific applications are complicated and require coordination of several components. Proxy application driven software-hardware co-design plays a vital role in driving innovation among the developments of applications, software infrastructure and hardware architecture. Proxy applications are self-contained and simplified codes that are intended to model the performance-critical computations within applications. Applications executing on modern High Performance Computing (HPC) systems are susceptible to network congestion, insufficient memory bandwidth within and across compute nodes, and inadvertent loss of performance due to bugs and unoptimized programming models. Modern numerical simulations and machine learning models play a critical role in studying physical phenomenon under myriad uncertainties. Such applications often exhibit irregular computation and memory accesses at specific regions of the application code, which can contribute to various performance bottlenecks at scale. To mitigate such issues and prepare the next generation hardware for a variety of computation and data movement contingencies, a well-known practice is to consider "proxy" applications as representative motifs for various classes of scientific applications. While there is disagreement in the HPC community on the mechanisms of construction of the proxy applications, there is a strong consensus on their positive impact in co-design. Proxy Applications for Converged Workloads (PACER) is about facilitating software-hardware co-design through proxy applications with the goal of improving the performance of converged science workflows on heterogeneous systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Hygroscopic growth and cloud droplet activation of xanthan gum as a proxy for marine hydrogels: HYGROSCOPICITY OF XG AS MARINE HYDROGEL

Knowledge of the physical characteristics and chemical composition of marine organic aerosols is needed for the quantification of their effects on cloud microphysical processes and solar radiative transfer. Here we use xanthan gum (XG)—a bacterial biopolymer—as a proxy for marine hydrogels. Measurements were performed for pure XG particles and mixtures of XG with sodium chloride, calcium nitrate, and calcium carbonate. The aerosol hygroscopicity parameter (κ) is derived from hygroscopic growth factor measurements (κ gf ) at variable water activity (a w ) and from cloud condensation nuclei activation efficiency (κ ccn ). The Zdanovskii, Stokes, and Robinson (ZSR) hygroscopicity parameter derived for multicomponent systems (κ mix , sol) is used to compare measurements of κ gf and κ ccn . Pure XG shows close agreement of κ gf (at aw = 0.9) and κccn of 0.09 and 0.10, respectively. Adding salts to the system results in deviations of κ gf (at a w = 0.9) from κ ccn . The measured κ gf and ZSR-derived hygroscopicity parameter (κ mix , sol) values for different solutions show close agreement at aw > 0.9, while κ gf is lower in comparison to κ mix , sol at a w < 0.9. The differences between predicted κmix, sol and measured κ gf and κ ccn values are explained by the effects of hydration and presence of salt ions on the structure of the polymer networks. Results from this study imply that at supersaturations of 0.1 and 0.5%, the presence of 30% sea salt by mass can reduce the activation diameter of pure primary marine organic aerosols from 257 to 156 nm and from 87 to 53 nm, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Flux balance analysis indicates that methane is the lowest cost feedstock for microbial cell factories

The low cost of natural gas has driven significant interest in using C 1 carbon sources (e.g. methane, methanol, CO, syngas) as feedstocks for producing liquid transportation fuels and commodity chemicals. Given the large contribution of sugar and lignocellulosic feedstocks to biorefinery operating costs, natural gas and other C 1 sources may provide an economic advantage. To assess the relative costs of these feedstocks, we performed flux balance analysis on genome-scale metabolic models to calculate the maximum theoretical yields of chemical products from methane, methanol, acetate, and glucose. Yield calculations were performed for every metabolite (as a proxy for desired products) in the genome-scale metabolic models of three organisms: Escherichia coli (bacterium), Saccharomyces cerevisiae (yeast), and Synechococcus sp. PCC 7002 (cyanobacterium). The calculated theoretical yields and current feedstock prices provided inputs to create comparative feedstock cost surfaces. Our analysis shows that, at current market prices, methane feedstock costs are consistently lower than glucose when used as a carbon and energy source for microbial chemical production. Conversely, methanol is costlier than glucose under almost all price scenarios. Acetate feedstock costs could be less than glucose given efficient acetate production from low-cost syngas using nascent biological gas to liquids (BIO-GTL) technologies. Furthermore, our analysis suggests that research should focus on overcoming the technical challenges of methane assimilation and/or yield of acetate via BIO-GTL to take advantage of low-cost natural gas rather than using methanol as a feedstock.

09 BIOMASS FUELS↗
DOE OSTI2015

ExaSAT: An exascale co-design tool for performance modeling

One of the emerging challenges to designing HPC systems is understanding and projecting the requirements of exascale applications. In order to determine the performance consequences of different hardware designs, analytic models are essential because they can provide fast feedback to the co-design centers and chip designers without costly simulations. However, current attempts to analytically model program performance typically rely on the user manually specifying a performance model. Here we introduce the ExaSAT framework that automates the extraction of parameterized performance models directly from source code using compiler analysis. The parameterized analytic model enables quantitative evaluation of a broad range of hardware design trade-offs and software optimizations on a variety of different performance metrics, with a primary focus on data movement as a metric. Finally, we demonstrate the ExaSAT framework’s ability to perform deep code analysis of a proxy application from the Department of Energy Combustion Co-design Center to illustrate its value to the exascale co-design process. ExaSAT analysis provides insights into the hardware and software trade-offs and lays the groundwork for exploring a more targeted set of design points using cycle-accurate architectural simulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Design & Implementation of MACSio

We are proposing to develop “MACSio” (pronounced “max-ee-oh”), a Multi-purpose, Application-Centric, Scalable I/O proxy application. It is being proposed to fill a long existing void in co-design proxy applications that allow for I/O performance testing and evaluation of tradeoffs in data model interfaces and parallel I/O paradigms for multi-physics, HPC applications. Two key design features of MACSio will set it apart from existing I/O benchmarking tools. The first is the level of abstraction (LOA) at which MACSio is being designed to operate. The second is the degree of flexibility MACSio is being designed to provide in driving an HPC I/O workload through parameterized, user-defined data objects and a variety of parallel I/O paradigms and I/O interfaces. Combined, these features will allow MACSio to closely mimic I/O workloads for a wide variety of real applications and, in particular, multi-physics applications where data object distribution and composition vary dramatically both within and across parallel tasks. These data objects can then be marshaled using one or more I/O interfaces and parallel I/O paradigms, allowing for direct comparisons of software interfaces, parallel I/O paradigms, and filesystem technologies with the same set of customizable data objects.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2010

The Goes-R Geostationary Lightning Mapper (GLM): Algorithm and Instrument Status

The Geostationary Operational Environmental Satellite (GOES-R) is the next series to follow the existing GOES system currently operating over the Western Hemisphere. Superior spacecraft and instrument technology will support expanded detection of environmental phenomena, resulting in more timely and accurate forecasts and warnings. Advancements over current GOES capabilities include a new capability for total lightning detection (cloud and cloud-to-ground flashes) from the Geostationary Lightning Mapper (GLM), and improved capability for the Advanced Baseline Imager (ABI). The Geostationary Lighting Mapper (GLM) will map total lightning activity (in-cloud and cloud-to-ground lighting flashes) continuously day and night with near-uniform spatial resolution of 8 km with a product refresh rate of less than 20 sec over the Americas and adjacent oceanic regions. This will aid in forecasting severe storms and tornado activity, and convective weather impacts on aviation safety and efficiency. In parallel with the instrument development (a prototype and 4 flight models), a GOES-R Risk Reduction Team and Algorithm Working Group Lightning Applications Team have begun to develop the Level 2 algorithms, cal/val performance monitoring tools, and new applications. Proxy total lightning data from the NASA Lightning Imaging Sensor on the Tropical Rainfall Measuring Mission (TRMM) satellite and regional test beds are being used to develop the pre-launch algorithms and applications, and also improve our knowledge of thunderstorm initiation and evolution. A joint field campaign with Brazilian researchers in 2010-2011 will produce concurrent observations from a VHF lightning mapping array, Meteosat multi-band imagery, Tropical Rainfall Measuring Mission (TRMM) Lightning Imaging Sensor (LIS) overpasses, and related ground and in-situ lightning and meteorological measurements in the vicinity of Sao Paulo. These data will provide a new comprehensive proxy data set for algorithm and application development.

Goodman, Steven J.↗
NASA NTRS2011

The GOES-R Series Geostationary Lightning Mapper (GLM)

The Geostationary Operational Environmental Satellite (GOES-R) is the next series to follow the existing GOES system currently operating over the Western Hemisphere. Superior spacecraft and instrument technology will support expanded detection of environmental phenomena, resulting in more timely and accurate forecasts and warnings. Advancements over current GOES capabilities include a new capability for total lightning detection (cloud and cloud-to-ground flashes) from the Geostationary Lightning Mapper (GLM), which will have just completed Critical Design Review and move forward into the construction phase of instrument development. The GLM will operate continuously day and night with near-uniform spatial resolution of 8 km with a product refresh rate of less than 20 sec over the Americas and adjacent oceanic regions. This will aid in forecasting severe storms and tornado activity, and convective weather impacts on aviation safety and efficiency. In parallel with the instrument development (an engineering development unit and 4 flight models), a GOES-R Risk Reduction Team and Algorithm Working Group Lightning Applications Team have begun to develop the Level 2 algorithms, cal/val performance monitoring tools, and new applications. Proxy total lightning data from the NASA Lightning Imaging Sensor (LIS) on the Tropical Rainfall Measuring Mission (TRMM) satellite and regional ground-based lightning networks are being used to develop the pre-launch algorithms, test data sets, and applications, as well as improve our knowledge of thunderstorm initiation and evolution. In this presentation we review the planned implementation of the instrument and suite of operational algorithms

Goodman, Steven J.↗
NASA NTRS2011

The Goes-R Geostationary Lightning Mapper (GLM)

The Geostationary Operational Environmental Satellite (GOES-R) is the next series to follow the existing GOES system currently operating over the Western Hemisphere. Superior spacecraft and instrument technology will support expanded detection of environmental phenomena, resulting in more timely and accurate forecasts and warnings. Advancements over current GOES capabilities include a new capability for total lightning detection (cloud and cloud-to-ground flashes) from the Geostationary Lightning Mapper (GLM), and improved storm diagnostic capability with the Advanced Baseline Imager. The GLM will map total lightning activity (in-cloud and cloud-to-ground lighting flashes) continuously day and night with near-uniform spatial resolution of 8 km with a product refresh rate of less than 20 sec over the Americas and adjacent oceanic regions. This will aid in forecasting severe storms and tornado activity, and convective weather impacts on aviation safety and efficiency. In parallel with the instrument development, a GOES-R Risk Reduction Team and Algorithm Working Group Lightning Applications Team have begun to develop the Level 2 algorithms, cal/val performance monitoring tools, and new applications. Proxy total lightning data from the NASA Lightning Imaging Sensor on the Tropical Rainfall Measuring Mission (TRMM) satellite and regional test beds are being used to develop the pre-launch algorithms and applications, and also improve our knowledge of thunderstorm initiation and evolution. In this paper we will report on new Nowcasting and storm warning applications being developed and evaluated at various NOAA Testbeds.

Goodman, Steven J.↗
DOE OSTI2019

Understanding the Machine Learning Needs of ECP Applications

In order to support the codesign needs of ECP applications in current and future hardware in the area of machine learning, the ExaLearn team at Sandia studied the different machine learning use cases in three different ECP applications. This report is a summary of the needs of the three applications. The Sandia ExaLearn team will develop a proxy application representative of ECP application needs, specifically the ExaSky and EXAALT ECP projects. The proxy application will allow us to demonstrate performance portable kernels within machine learning codes. Furthermore, current training scalability of machine learning networks in these applications is negatively affected by large batch sizes. Training throughput of the network will increase as batch size increases, but network accuracy and generalization worsens. The proxy application will contain hybrid model- and data-parallelism to improve training efficiency while maintaining network accuracy. The proxy application will also target optimizing 3D convolutional layers, specific to scientific machine learning, which have not been as thoroughly explored by industry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Evaluating CUDA Portability with HIPCL and DPCT

HIPCL is expanding the scope of the CUDA portability route from an AMD platform to an OpenCL platform. In the meantime, the Intel DPC++ Compatibility Tool (DPCT) is migrating a CUDA program to a data parallel C++ (DPC++) program. Towards the goal of portability enhancement, we evaluate the performance of the CUDA applications from Rodinia, SHOC, and proxy applications ported using HIPCL and DPCT on Intel GPUs. After profiling the ported programs, we aim to understand their performance gaps, and optimize codes converted by DPCT to improve their performance. The open-source repository for the CUDA, HIP, and DPCT programs will be useful for the development of a translator.

Jin, Zheming↗
NASA NTRS2014

MAG4 Versus Alternative Techniques for Forecasting Active-Region Flare Productivity

MAG4 is a technique of forecasting an active region's rate of production of major flares in the coming few days from a free-magnetic-energy proxy. We present a statistical method of measuring the difference in performance between MAG4 and comparable alternative techniques that forecast an active region's major-flare productivity from alternative observed aspects of the active region. We demonstrate the method by measuring the difference in performance between the "Present MAG4" technique and each of three alternative techniques, called "McIntosh Active-Region Class," "Total Magnetic Flux," and "Next MAG4." We do this by using (1) the MAG4 database of magnetograms and major-flare histories of sunspot active regions, (2) the NOAA table of the major-flare productivity of each of 60 McIntosh active-region classes of sunspot active regions, and (3) five technique-performance metrics (Heidke Skill Score, True Skill Score, Percent Correct, Probability of Detection, and False Alarm Rate) evaluated from 2000 random two-by-two contingency tables obtained from the databases. We find that (1) Present MAG4 far outperforms both McIntosh Active-Region Class and Total Magnetic Flux, (2) Next MAG4 significantly outperforms Present MAG4, (3) the performance of Next MAG4 is insensitive to the forward and backward temporal windows used, in the range of one to a few days, and (4) forecasting from the free-energy proxy in combination with either any broad category of McIntosh active-region classes or any Mount Wilson active-region class gives no significant performance improvement over forecasting from the free-energy proxy alone (Present MAG4).

Falconer, David A.↗
NASA NTRS2014

MAG4 Versus Alternative Techniques for Forecasting Active-Region Flare Productivity

MAG4 is a technique of forecasting an active region's rate of production of major flares in the coming few days from a free-magnetic-energy proxy. We present a statistical method of measuring the difference in performance between MAG4 and comparable alternative techniques that forecast an active region's major-flare productivity from alternative observed aspects of the active region. We demonstrate the method by measuring the difference in performance between the "Present MAG4" technique and each of three alternative techniques, called "McIntosh Active-Region Class," "Total Magnetic Flux," and "Next MAG4." We do this by using (1) the MAG4 database of magnetograms and major-flare histories of sunspot active regions, (2) the NOAA table of the major-flare productivity of each of 60 McIntosh active-region classes of sunspot active regions, and (3) five technique-performance metrics (Heidke Skill Score, True Skill Score, Percent Correct, Probability of Detection, and False Alarm Rate) evaluated from 2000 random two-by-two contingency tables obtained from the databases. We find that (1) Present MAG4 far outperforms both McIntosh Active-Region Class and Total Magnetic Flux, (2) Next MAG4 significantly outperforms Present MAG4, (3) the performance of Next MAG4 is insensitive to the forward and backward temporal windows used, in the range of one to a few days, and (4) forecasting from the free-energy proxy in combination with either any broad category of McIntosh active-region classes or any Mount Wilson active-region class gives no significant performance improvement over forecasting from the free-energy proxy alone (Present MAG4).

Falconer, David A.↗
DOE OSTI2020

ECP Report: Update on Proxy Applications and Vendor Interactions

The ExaLearn miniGAN team (Ellis and Rajamanickam) have released miniGAN, a generative adversarial network(GAN) proxy application, through the ECP proxy application suite. miniGAN is the first machine learning proxy application in the suite (note: the ECP CANDLE project did previously release some benchmarks) and models the performance for training generator and discriminator networks. The GAN's generator and discriminator generate plausible 2D/3D maps and identify fake maps, respectively. miniGAN aims to be a proxy application for related applications in cosmology (CosmoFlow, ExaGAN) and wind energy (ExaWind). miniGAN has been developed so that optimized mathematical kernels (e.g., kernels provided by Kokkos Kernels) can be plugged into to the proxy application to explore potential performance improvements. miniGAN has been released as open source software and is available through the ECP proxy application website (https://proxyapps.exascaleproject.ordecp-proxy-appssuite/) and on GitHub (https://github.com/SandiaMLMiniApps/miniGAN). As part of this release, a generator is provided to generate a data set (series of images) that are inputs to the proxy application.

97 MATHEMATICS AND COMPUTING↗