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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Axom

The Axom library consists of n collection of software components that provide core computer science infrastructure capabilities that can be shared by diverse high performance computing (HPC) applications. The current set of capabilities that Axom provides includes: Customizable support for error/warning and diagnostic message reporting and coordination among components of integrated applications (e.g., physics packages, libraries, etc.); Scalable parallel aggregation and filtering of message logging; In memory datastore for hierarchical, mesh-aware simulation data. The datastore supports data description, allocation, deallocation. parallel l/0, etc; Mesh data model abstractions that enable the development of mesh-based computational algorithms that work with many diverse, application· specific mesh types; and Computational geometry primitives for developing high performance parallel algorithms based on spatial geometry and meshes, e.g., spatial acceleration data structures, sets, maps, relations, etc.

Hornung, RichardD.↗
DOE OSTI2017

Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique

Here, we discuss the computational performance of the adaptive resolution technique in molecular simulation when it is compared with equivalent full coarse-grained and full atomistic simulations. We show that an estimate of its efficiency, within 10%–15% accuracy, is given by the Amdahl’s Law adapted to the specific quantities involved in the problem. The derivation of the predictive formula is general enough that it may be applied to the general case of molecular dynamics approaches where a reduction of degrees of freedom in a multi scale fashion occurs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Improvement of the prediction of surface ozone concentration over conterminous U.S. by a computationally efficient second-order Rosenbrock solver in CAM4-Chem

The global chemistry-climate model (CAM4-Chem) overestimates the surface ozone concentration over the conterminous U.S. (CONUS). Reasons for this positive bias include emission, meteorology, chemical mechanism, and solver. In this study, we explore the last possibility by examining the sensitivity to the numerical methods for solving the chemistry equations. A second-order Rosenbrock (ROS-2) solver is implemented in CAM4-Chem to examine its influence on the surface ozone concentration and the computational performance of the chemistry program. Results show that under the same time step size (1800 s), statistically significant reduction of positive bias is achieved by the ROS-2 solver. The improvement is as large as 5.2 ppb in Eastern U.S. during summer season. The ROS-2 solver is shown to reduce the positive bias in Europe and Asia as well, indicating the lower surface ozone concentration over the CONUS predicted by the ROS-2 solver is not a trade-off consequence with increasing the ozone concentration at other global regions. In addition, by refining the time step size to 180 s, the first-order implicit solver does not provide statistically significant improvement of surface ozone concentration. It reveals that the better prediction from the ROS-2 solver is not only due to its accuracy but also due to its suitability for stiff chemistry equations. As an added benefit, the computation cost of the ROS-2 solver is almost half of first-order implicit solver. The improved computational efficiency of the ROS-2 solver is due to the reuse of the Jacobian matrix and lower upper (LU) factorization during its multistage calculation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Development of a CPU/GPU portable software library for Lagrangian–Eulerian simulations of liquid sprays

The Lagrangian–Eulerian method is widely used for simulations of fuel sprays in turbulent combustion because of the advantage of treating the spray droplets as discrete points. One challenge of the Lagrangian–Eulerian method is the intense computational requirement when tracking the large number of Lagrangian particles needed for high fidelity. We have developed a performance-portable library, Grit, to track the Lagrangian particles in parallel on central processing unit (CPU) and graphics processing unit (GPU) accelerated high performance computing (HPC) architectures. Grit is a C++ library which employs Message Passing Interface (MPI) for distributed memory parallelism and Kokkos programming model for on-node shared memory parallelism with performance portability across different architectures of GPUs and multi-core/manycore CPUs. The parallel algorithms, key parallel kernels, and their performances on the pre-exascale supercomputer, Summit, are presented. Grit is coupled with a direct numerical simulation (DNS) solver, S3D, for multiphase simulations. A conservative formulation has been developed and implemented in Grit for phase coupling with thermodynamic consistency. The formulation separates the conservation of mass, momentum and energy from the physical models to prevent accidental violation of conservation laws due to inconsistent models. The formulation also enforces consistent definitions of enthalpies of the fuel for both phases and the latent heat of evaporation. Finally, simulations of turbulent particle-laden flow and the evaporation of dilute turbulent spray jet are performed to verify the software implementation, and to demonstrate the scalability of Grit for large-scale multiphase simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Pre-conditioned BFGS-based uncertainty quantification in elastic full-waveform inversion

SUMMARY Full-waveform inversion has become an essential technique for mapping geophysical subsurface structures. However, proper uncertainty quantification is often lacking in current applications. In theory, uncertainty quantification is related to the inverse Hessian (or the posterior covariance matrix). Even for common geophysical inverse problems its calculation is beyond the computational and storage capacities of the largest high-performance computing systems. In this study, we amend the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm to perform uncertainty quantification for large-scale applications. For seismic inverse problems, the limited-memory BFGS (L-BFGS) method prevails as the most efficient quasi-Newton method. We aim to augment it further to obtain an approximate inverse Hessian for uncertainty quantification in FWI. To facilitate retrieval of the inverse Hessian, we combine BFGS (essentially a full-history L-BFGS) with randomized singular value decomposition to determine a low-rank approximation of the inverse Hessian. Setting the rank number equal to the number of iterations makes this solution efficient and memory-affordable even for large-scale problems. Furthermore, based on the Gauss–Newton method, we formulate different initial, diagonal Hessian matrices as pre-conditioners for the inverse scheme and compare their performances in elastic FWI applications. We highlight our approach with the elastic Marmousi benchmark model, demonstrating the applicability of pre-conditioned BFGS for large-scale FWI and uncertainty quantification.

58 GEOSCIENCES↗
DOE OSTI2020

Quantum Computing for Enhancing Grid Security

This article introduces quantum computing as a necessary and viable tool in addressing the needs of a modernized power grid. The application of quantum computing in enhancing physical security of the grid – an increasingly difficult problem to solve– is investigated. A comparative study based on mathematically proven computing performance measures shows the merits of the proposed method and further unveils the potential benefits of quantum computing in improving grid performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Closeout Report ARRA supplement to DE-FG02-08ER41546, 03/15/2010 to 03/14/2011 - Advanced Transfer Map Methods for the Description of Particle Beam Dynamics

The ARRA funds were utilized to acquire a cluster of high performance computers, consisting of one Altus 2804 Server based on a Quad AMD Opteron 6174 12C with 4 2.2 GHz nodes of 12 cores each, resulting in 48 directly usable cores; as well as a Relion 1751 Server using an Intel Xeon X5677 consisting of 4 3.46 GHz cores supporting 8 threads. Both systems run the Unix flavor CentOS, which is designed for use without need of updates, which greatly enhances their reliability. The systems are used to operate our COSY INFINITY environment which supports MPI parallelization. The units arrived at MSU in September 2010, and were taken into operation shortly thereafter.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Big Data Mining for Assessing Calibration of Building Energy Models

Residential and commercial buildings in China, India, the United States (US), United Kingdom (UK), and Italy consume 39-45% of each nation's primary energy. Building energy models can be used to automatically optimize the return-on-investment for retrofits to improve a building’s energy efficiency. However, with an average of 3,000 building descriptors necessary to accurately simulate a single building, there is a market need to reduce the transaction cost for creating a more robust model for simulating every building in a city and accurately estimate savings prior to capital expenditures.We used two of the world’s fastest supercomputers, assembled unique datasets, and developed innovative algorithms for big data mining to assess different methods to create an accurate building energy model. The team has leveraged a total of eight high performance computing resources and 218 servers to analyze the best methods, metrics, and algorithms for creating an accurate building energy model beyond current industry standards necessary for private-sector financing. The project developed the world’s fastest buildings simulator, has completed over 8 million simulations totaling over 300TB, and mined this data with over 130,000 parallel artificial intelligence algorithms. This was used to quantify accuracy of AI-developed calibration algorithms with results that surpass industry standard guidelines and can identify individual building parameters to between 15% and 32% of their actual value.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Autonomy Loops for Monitoring, Operational Data Analytics, Feedback, and Response in HPC Operations

Many High Performance Computing (HPC) facilities have developed and deployed frameworks in support of continuous monitoring and operational data analytics (MODA) to help improve efficiency and throughput. Because of the complexity and scale of systems and workflows and the need for low-latency response to address dynamic circumstances, automated feedback and response have the potential to be more effective than current human-in-the-loop approaches which are laborious and error prone. Progress has been limited, however, by factors such as the lack of infrastructure and feedback hooks, and successful deployment is often site- and case-specific. In this position paper we report on the outcomes and plans from a recent Dagstuhl Seminar, seeking to carve a path for community progress in the development of autonomous feedback loops for MODA, based on the established formalism of similar (MAPE-K) loops in autonomous computing and self-adaptive systems. By defining and developing such loops for significant cases experienced across HPC sites, we seek to extract commonalities and develop conventions that will facilitate interoperability and interchangeability with system hardware, software, and applications across different sites, and will motivate vendors and others to provide telemetry interfaces and feedback hooks to enable community development and pervasive deployment of MODA autonomy loops.

autonomy loops↗
DOE OSTI2016

GPU Acceleration of Kernel Density Estimators in Monte Carlo Neutron Transport Simulations

Kernel Density Estimators (KDEs) have recently been explored for use in Monte Carlo radiation transport simulations as an alternative to histogram tallies for capturing spatially-resolved quantities such as neutron flux and reaction rates. Histogram tallies suffer from large uncertainties when detailed spatial resolution of the quantity of interest is required; increasing the resolution of the underlying mesh increases the uncertainty in each histogram bin. KDEs obtain estimates of underlying densities on user-defined points, with the uncertainty at those points being independent of the spatial resolution desired since collisions and particle-track segments are allowed to contribute to the score at multiple tally points. Thus, KDEs show potential for obtaining estimates of a smoother spatially-resolved with reduced variance when compared to a histogram. However, this ability that enables KDEs to obtain lower uncertainties per particle history is more computationally expensive than using a traditional histogram bins on a structured mesh. While KDEs are capable of producing lower tally uncertainties compared to histogram binning for a given number of histories, their increased computational cost may make them less efficient. Even so, it is possible to reduce this additional cost by exporting the KDE tally routines onto Graphics Processing Units (GPUs). GPUs are commonly found on high-performance computing machines as a means of increasing performance without adding additional compute nodes. While it is difficult for existing Monte Carlo radiation transport codes to take advantage of GPUs without rewriting large portions of the code, it is possible to leverage GPUs through heterogeneous computing. This work uses a modified version of OpenMC and exports the KDE tally routines onto a GPU to obtain problem-dependent speedups ranging between 1.6 and 5.0 for the problem studied in this paper. While this methodology is applied to KDEs, the same ideas can be applied to other computationally expensive vectorizable portions of Monte Carlo algorithms. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

R&D100: Lightweight Distributed Metric Service

On today's High Performance Computing platforms, the complexity of applications and configurations makes efficient use of resources difficult. The Lightweight Distributed Metric Service (LDMS) is monitoring software developed by Sandia National Laboratories to provide detailed metrics of system performance. LDMS provides collection, transport, and storage of data from extreme-scale systems at fidelities and timescales to provide understanding of application and system performance with no statistically significant impact on application performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Experiences Integrating Transmission and Distribution Simulations for DERs with the Integrated Grid Modeling System (IGMS)

This paper discusses the development of, approaches for, experiences with, and some results from a large-scale, high-performance-computer-based (HPC-based) co-simulation of electric power transmission and distribution systems using the Integrated Grid Modeling System (IGMS). IGMS was developed at the National Renewable Energy Laboratory (NREL) as a novel Independent System Operator (ISO)-to-appliance scale electric power system modeling platform that combines off-the-shelf tools to simultaneously model 100s to 1000s of distribution systems in co-simulation with detailed ISO markets, transmission power flows, and AGC-level reserve deployment. Lessons learned from the co-simulation architecture development are shared, along with a case study that explores the reactive power impacts of PV inverter voltage support on the bulk power system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Computational Science at Los Alamos National Laboratory (Rev. 1) [Slides]

High Performance Computing (HPC) enables problem solving at the grandest scales, on the most complex challenges that face humanity. The problems often tackled by scientific computing are: Very complex; Cool; Using the fastest, most powerful supercomputers on the planet; Often important, impactful, effecting real lives.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Development of the multigroup cross section library for the CASL neutronics simulator MPACT: Method and procedure

The MPACT neutronics module of the Consortium for Advanced Simulation of Light Water Reactors (CASL) core simulator is a 3D whole core transport code being developed for the CASL toolset known as the Virtual Environment for Reactor Analysis (VERA). Key characteristics of the MPACT code include a subgroup method for resonance self-shielding and a whole-core transport solver with a 2D/1D synthesis method. The AMPX and SCALE code packages have been significantly improved to include intermediate resonance parameters, as well as new modules to enhance the accuracy of resonance data and scattering matrices for the Bondarenko approach and transport cross sections of hydrogen. In addition, CASL XSTools have been developed to generate the MPACT multigroup cross section library. A simple super-homogenization method for 238U has been developed to resolve reaction rate discrepancy issues caused by angle-dependent total cross sections, poor scattering matrices, and a poor resonance interference model at coarse group structure. Here, due to the limitation of computing capacity that can occur even in high performance computing, a new 51-group structure has been developed for efficient simulation that is applicable for both pressurized water reactor (PWR) and boiling water reactor (BWR) simulations. A new ENDF/B-VII.1 MPACT 51-group library has been developed using the AMPX/SCALE and XSTools code packages, and it has been verified and validated by performing various benchmark calculations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Grand challenges in the design, manufacture, and operation of future wind turbine systems

Abstract. Wind energy is foundational for achieving 100 % renewable electricity production, and significant innovation is required as the grid expands and accommodates hybrid plant systems, energy-intensive products such as fuels, and a transitioning transportation sector. The sizable investments required for wind power plant development and integration make the financial and operational risks of change very high in all applications but especially offshore. Dependence on a high level of modeling and simulation accuracy to mitigate risk and ensure operational performance is essential. Therefore, the modeling chain from the large-scale inflow down to the material microstructure, and all the steps in between, needs to predict how the wind turbine system will respond and perform to allow innovative solutions to enter commercial application. Critical unknowns in the design, manufacturing, and operability of future turbine and plant systems are articulated, and recommendations for research action are laid out. This article focuses on the many unknowns that affect the ability to push the frontiers in the design of turbine and plant systems. Modern turbine rotors operate through the entire atmospheric boundary layer, outside the bounds of historic design assumptions, which requires reassessing design processes and approaches. Traditional aerodynamics and aeroelastic modeling approaches are pressing against the limits of applicability for the size and flexibility of future architectures and flow physics fundamentals. Offshore wind turbines have additional motion and hydrodynamic load drivers that are formidable modeling challenges. Uncertainty in turbine wakes complicates structural loading and energy production estimates, both around a single plant and for downstream plants, which requires innovation in plant operations and flow control to achieve full energy capture and load alleviation potential. Opportunities in co-design can bring controls upstream into design optimization if captured in design-level models of the physical phenomena. It is a research challenge to integrate improved materials into the manufacture of ever-larger components while maintaining quality and reducing cost. High-performance computing used in high-fidelity, physics-resolving simulations offer opportunities to improve design tools through artificial intelligence and machine learning, but even the high-fidelity tools are yet to be fully validated. Finally, key actions needed to continue the progress of wind energy technology toward even lower cost and greater functionality are recommended.

17 WIND ENERGY↗
DOE OSTI2016

Applying Reduced Generator Models in the Coarse Solver of Parareal in Time Parallel Power System Simulation

The development of high-performance computing techniques and platforms has provided many opportunities for real-time or even faster-than-real-time implementation of power system simulations. One approach uses the Parareal in time framework. The Parareal algorithm has shown promising theoretical simulation speedups by temporal decomposing a simulation run into a coarse simulation on the entire simulation interval and fine simulations on sequential sub-intervals linked through the coarse simulation. However, it has been found that the time cost of the coarse solver needs to be reduced to fully exploit the potentials of the Parareal algorithm. This paper studies a Parareal implementation using reduced generator models for the coarse solver and reports the testing results on the IEEE 39-bus system and a 327-generator 2383-bus Polish system model.

High-performance computing↗
DOE OSTI2023

Insights From Dayflow: A Historical Streamflow Reanalysis Dataset for the Conterminous United States

Abstract Reconstructed historical streamflow time series can supplement limited streamflow gauge observations. However, there are common challenges of typical modeling approaches: process‐based hydrologic models can be data/computation‐intensive, and statistics‐based models can be region/stream‐specific. Here we present a nationally scalable modeling framework integrating the simulated runoff from the Variable Infiltration Capacity (VIC) model with the Routing Application for Parallel computatIon of Discharge (RAPID) routing model leveraging high‐performance computing. We demonstrate an efficient method of assimilating streamflow at US Geological Survey (USGS) streamflow monitoring sites using a simple hierarchical approach in the VIC‐RAPID framework. The result is a reconstructed 36‐year (1980–2015) daily and monthly streamflow dataset (Dayflow) at ∼2.7 million NHDPlusV2 stream reaches in the conterminous US (CONUS). We perform a comprehensive evaluation at 7,526 USGS sites and characterize their error statistics. The results demonstrate that 49% of the USGS sites demonstrate Kling–Gupta Efficiency (KGE) > 0.5 and 58% of the sites show percentage bias within ±20% for the daily naturalized streamflow. Streamflow data assimilation across CONUS shows an overall improvement over naturalized streamflow, notably in the western semiarid‐to‐arid regions. Comparison to other national and global streamflow reanalysis datasets such as the National Water Model and Global Reach‐scale A priori Discharge Estimates for SWOT demonstrates improved KGE, reduced bias, and directions for Dayflow improvements. Investigations of error statistics with key hydrologic, hydroclimatic, and geomorphologic basin characteristics reveal region‐specific patterns which may help improve future framework applications. Overall, Dayflow may enable a better understanding of hydrologic conditions in a changing environment, especially in locations currently not represented by streamflow monitoring networks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

LUNGx Challenge for computerized lung nodule classification

The purpose of this work is to describe the LUNGx Challenge for the computerized classification of lung nodules on diagnostic computed tomography (CT) scans as benign or malignant and report the performance of participants’ computerized methods along with that of six radiologists who participated in an observer study performing the same Challenge task on the same dataset. The Challenge provided sets of calibration and testing scans, established a performance assessment process, and created an infrastructure for case dissemination and result submission. We present ten groups that applied their own methods to 73 lung nodules (37 benign and 36 malignant) that were selected to achieve approximate size matching between the two cohorts. Area under the receiver operating characteristic curve (AUC) values for these methods ranged from 0.50 to 0.68; only three methods performed statistically better than random guessing. The radiologists’ AUC values ranged from 0.70 to 0.85; three radiologists performed statistically better than the best-performing computer method. The LUNGx Challenge compared the performance of computerized methods in the task of differentiating benign from malignant lung nodules on CT scans, placed in the context of the performance of radiologists on the same task. Lastly, the continued public availability of the Challenge cases will provide a valuable resource for the medical imaging research community.

62 RADIOLOGY AND NUCLEAR MEDICINE↗