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At least 739 records · Page 41

All sources NASA NTRS DOE OSTI

DOE OSTI2015

On the accuracy of coherent modified Redfield theory in simulating excitation energy transfer dynamics

In this study, we investigate the accuracy of a recently developed coherent modified Redfield theory (CMRT) in simulating excitation energy transfer (EET) dynamics. The CMRT is a secular non-Markovian quantum master equation that is derived by extending the modified Redfield theory to treat coherence dynamics in molecular excitonic systems. Herein, we systematically survey the applicability of the CMRT in a large EET parameter space through the comparisons of the CMRT EET dynamics in a dimer system with the numerically exact results. The results confirm that the CMRT exhibits a broad applicable range and allow us to locate the specific parameter regimes where CMRT fails to provide adequate results. Moreover, we propose an accuracy criterion based on the magnitude of second-order perturbation to characterize the applicability of CMRT and show that the criterion summarizes all the benchmark results and the physics described by CMRT. Finally, we employ the accuracy criterion to quantitatively compare the performance of CMRT to that of a small polaron quantum master equation approach. The comparison demonstrates the complementary nature of these two methods, and as a result, the combination of the two methods provides accurate simulations of EET dynamics for the full parameter space investigated in this study. Our results not only delicately evaluate the applicability of the CMRT but also reveal new physical insights for factors controlling the dynamics of EET that should be useful for developing more accurate and efficient methods for simulations of EET dynamics in molecular aggregate systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Benchmark of Spacer Grid Models used in Nuclear Power Plants

The fuel bundles of both PWR and BWR reactors require spacers to maintain the integrity and spacing of the slender fuel rods. These spacers can provide benefits such as increased mixing and turbulence, which increases heat distribution, leading to better Departure from Nucleate Boiling (DNB) conditions in PWRs. They also enhance the critical power ratios by increasing the thickness of the liquid layer in BWRs. However, the spacers also cause a pressure drop which must be engineered into the performance and operation. The flow within a rod bundle involves a number of complicated factors, such as cross flow, (de)entrainment of liquid layer, bubble or droplet break up/join. This requires specialized 3 dimensional computational fluid dynamics for the complete flow, however, most of the newly developed models have been accomplished by industry, so they are proprietary and in addition require extensive programming and cost to implement. In the public domain, a number of 1 dimensional equations have been developed that could benefit in initial design and decision making, if the equations are valid in the new and different applications the models are used. In 2002, an OECD/NRC BFBT benchmark workshop determined the variables used in the development of models, to predict flow within nuclear fuel bundles, had not been updated with technological advances to replace general theory and characteristics. If those properties could be identified and modeled, they could be applied to a wider range of conditions. This study utilizes NUPEC BFBT tests' measured data, on an average spacer over a range of pressure and flows, which was determined to be the most detailed measured data available. The focus is to describe the mathematical models of spacer grids and validate them with experimental results. This study consists of compiling and comparing available and established single phase equations and models computations. While these models may not have the desired degree of accuracy for final decisions, they may be accurate enough for the initial phases of design. No conclusion on a universal equation that fits all boundary conditions accurately or detailed effect of properties was determined. However, by using the BFBT experimental data, boundary conditions where the spacer grid models can be useful were identified. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

In-Memory Data Rearrangement for Irregular, Data-Intensive Computing

The data rearrangement engine (DRE) performs in-memory data restructuring to accelerate irregular, data-intensive applications. An emulation on a field-programmable gate array demonstrates how the DRE could improve speedup, memory bandwidth, and energy consumption on three representative benchmarks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

IoT Devices and Applications for Wire-Based Hybrid Manufacturing Machine Tools

Hybrid manufacturing machine tools have the potential to be a disruptive technology as they can leverage the benefits of both additive and subtractive manufacturing by incorporating both processes on the same machine while limiting the downsides of the individual processes. Since these machines use two very disparate manufacturing processes and hybrid manufacturing is an emerging technology, it will be useful to monitor data coming from the machine and apply it to improve the manufacturing process, the operation of the machine, and to integrate the machine into the larger digital framework of Industrial Internet of Things (IoT). The present work discusses IoT devices that would be beneficial to add to a hybrid machine tool as well as applications for those devices. The proposed methods discussed in this work have not been experimentally implemented on a hybrid machine tool and so there are no performance data available yet. The hybrid machine tool used as a basis to generate these IoT applications is the Mazak VC-500A/5x AM Hot Wire Deposition, which is a 5-axis machine tool incorporated with a wire feedstock 4kW laser deposition system. Methodologies and applications will be outlined for machine health and process monitoring. Other areas covered include process benchmarking, secure networking options for the proposed IoT framework, and hybrid process improvement. Limitations of these methods and future work for new sensor devices and application areas is also discussed.

Thien, Austen↗

DOE OSTI2011

Redundant Execution of HPC Applications with MR-MPI

This paper presents a modular-redundant Message Passing Interface (MPI) solution, MR-MPI, for transparently executing high-performance computing (HPC) applications in a redundant fashion. The presented work addresses the deficiencies of recovery-oriented HPC, i.e., checkpoint/restart to/from a parallel file system, at extreme scale by adding the redundancy approach to the HPC resilience portfolio. It utilizes the MPI performance tool interface, PMPI, to transparently intercept MPI calls from an application and to hide all redundancy-related mechanisms. A redundantly executed application runs with r*m native MPI processes, where r is the number of MPI ranks visible to the application and m is the replication degree. Messages between redundant nodes are replicated. Partial replication for tunable resilience is supported. The performance results clearly show the negative impact of the O(m^m) messages between replicas. For low-level, point-to-point benchmarks, the impact can be as high as the replication degree. For applications, performance highly depends on the actual communication types and counts. On single-core systems, the overhead can be 0% for embarrassingly parallel applications independent of the employed redundancy configuration or up to 70-90% for communication-intensive applications in a dual-redundant configuration. On multi-core systems, the overhead can be significantly higher due to the additional communication contention.

Engelmann, Christian↗

DOE OSTI2021

Autotuning PolyBench benchmarks with LLVM Clang/Polly loop optimization pragmas using Bayesian optimization

Here, we develop a ytopt autotuning framework that leverages Bayesian optimization to explore the parameter space search and compare four different supervised learning methods within Bayesian optimization and evaluate their effectiveness. We select six of the most complex PolyBench benchmarks and apply the newly developed LLVM Clang/Polly loop optimization pragmas to the benchmarks to optimize them. We then use the autotuning framework to optimize the pragma parameters to improve their performance. The experimental results show that our autotuning approach outperforms the other compiling methods to provide the smallest execution time for the benchmarks syr2k, 3mm, heat-3d, lu, and covariance with two large datasets in 200 code evaluations for effectively searching the parameter spaces with up to 170,368 different configurations. We find that the Floyd-Warshall benchmark did not benefit from autotuning. To cope with this issue, we provide some compiler option solutions to improve the performance. Then we present loop autotuning without a user's knowledge using a simple mctree autotuning framework to further improve the performance of the Floyd-Warshall benchmark. We also extend the ytopt autotuning framework to tune a deep learning application.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Employing Whisper in selecting benchmarks for traditional validation methods

The Nuclear Criticality Safety Program at Sandia National Laboratories (SNL) uses a collection of benchmarks developed from the International Handbook of Evaluated Criticality Safety Benchmark Experiments for validation of MCNP. In early 2016, an effort began to expand the benchmark collection to cover a broader range of materials and neutron spectra. The program undertook the task of updating current benchmarks to reflect best practices from Los Alamos National Laboratory (LANL) for MCNP calculations. Spring of 2016, LANL shared the Whisper code with SNL in a collaborated effort to investigate application of the code to activities at SNL. Whisper is a statistical package developed to support nuclear criticality safety validation efforts. It measures how well benchmarks correlate to a system or process and calculates a USL. Whisper has begun to develop into an asset for the SNL Nuclear Criticality Safety team to determine and reassure benchmarks selected for validation truly correlate process parameters (i.e., fall within an acceptable Area of Applicability). SNL's use of traditional statistical methods, with the abilities of Whisper to identify correlating benchmarks, has facilitated in ensuring confidence in validation and USL determination. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Multi-Purpose, Application-Centric, Scalable I/O Proxy Application

MACSio is a Multi-purpose, Application-Centric, Scalable I/O proxy application. It is designed to support a number of goals with respect to parallel I/O performance testing and benchmarking including the ability to test and compare various I/O libraries and I/O paradigms, to predict scalable performance of real applications and to help identify where improvements in I/O performance can be made within the HPC I/O software stack.

Miller, M.C.↗

DOE OSTI2021

High-order algorithmic developments and optimizations for large-scale GPU-accelerated simulations (Milestone CEED-MS36)

The goal of this milestone was to improve the high-order software ecosystem for CEED-enabled ECP applications by making progress on efficient matrix-free kernels targeting forthcoming ECP architectures. These kernels included matrix-free preconditioning and the development of new set of CEED solver bake-off problems. As part of this milestone, we also released the next version of the CEED software stack, CEED-4.0, reported on results from several application collaborations, and documented the efforts of porting to AMD GPUs for Frontier and other modern architectures, such as Fugaku. The specific tasks addressed in this milestone were: (1) Port and run CEED benchmarks/miniapps on Frontier EA systems; (2) Demonstrate performant libCEED integration in MFEM, Nek and applications; (3) Matrix-free preconditioning of high-order operators; (4) Benchmark problems for fast high-order solvers on GPU platforms; and (5) Public release of CEED-4.0. The artifacts delivered include the next version of the CEED software stack, CEED-4.0, the next libCEED release, libCEED-0.8, and a number of developments integrated within applications to improve their GPU and CPU performance and capabilities. See the CEED website, https://ceed.exascaleproject.org and the CEED GitHub organization, https://github.com/ceed for more details.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

A SECOND-ORDER DIVERGENCE-CONSTRAINED MULTIDIMENSIONAL NUMERICAL SCHEME FOR RELATIVISTIC TWO-FLUID ELECTRODYNAMICS

A new multidimensional simulation code for relativistic two-fluid electrodynamics (RTFED) is described. The basic equations consist of the full set of Maxwell’s equations coupled with relativistic hydrodynamic equations for separate two charged fluids, representing the dynamics of either an electron–positron or an electron–proton plasma. It can be recognized as an extension of conventional relativistic magnetohydrodynamics (RMHD). Finite resistivity may be introduced as a friction between the two species, which reduces to resistive RMHD in the long wavelength limit without suffering from a singularity at infinite conductivity. A numerical scheme based on HLL (Harten–Lax–Van Leer) Riemann solver is proposed that exactly preserves the two divergence constraints for Maxwell’s equations simultaneously. Several benchmark problems demonstrate that it is capable of describing RMHD shocks/discontinuities at long wavelength limit, as well as dispersive characteristics due to the two-fluid effect appearing at small scales. This shows that the RTFED model is a promising tool for high energy astrophysics application.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Multi-Purpose, Application-Centric, Scalable I/O Proxy Application

Miller, M. C.↗

NASA NTRS2004

Benchmarking Memory Performance with the Data Cube Operator

Data movement across a computer memory hierarchy and across computational grids is known to be a limiting factor for applications processing large data sets. We use the Data Cube Operator on an Arithmetic Data Set, called ADC, to benchmark capabilities of computers and of computational grids to handle large distributed data sets. We present a prototype implementation of a parallel algorithm for computation of the operatol: The algorithm follows a known approach for computing views from the smallest parent. The ADC stresses all levels of grid memory and storage by producing some of 2d views of an Arithmetic Data Set of d-tuples described by a small number of integers. We control data intensity of the ADC by selecting the tuple parameters, the sizes of the views, and the number of realized views. Benchmarking results of memory performance of a number of computer architectures and of a small computational grid are presented.

Frumkin, Michael A.↗

NASA NTRS1982

Applications of perturbation techniques

Two perturbation techniques were applied to two singular perturbation problems in heat transfer to obtain uniformly valid solutions which can serve as benchmarks for finite difference and finite element techniques. In the first problem, the method of strained parameters coupled with the application of a solvability condition is used to obtain a uniform solution for the problem of unsteady heat conduction in a long nearly circular cylinder. In the second problem, the method of matched asymptotic expansion coupled with Van Dyke's matching principle is used to obtain a uniform solution for the problem of one dimensional conduction-convection heat transfer of a uniform fluid flow.

Kandil, O. A.↗

DOE OSTI2022

Two-step neutronics calculations with Shift and Griffin for advanced reactor systems

This research develops the initial coupling of the Shift Monte Carlo (MC) code and the Griffin reactor physics code for reactor analysis of non–light-water reactor systems. The novelty of this work is twofold. It is the first application of Shift to produce the multigroup cross sections needed for Griffin as applied to a non–light-water reactor system; and, the first investigation and analysis of characteristics of the Empire microreactor benchmark that should be considered for steady state and transient reactor physics calculations. This application uses the previously developed two-step neutronics analysis workflow to demonstrate this initial coupling. Here, we outline the two-step neutronics analysis workflow in which the Shift MC code is used to generate the multigroup cross sections and fluxes needed by the Griffin deterministic solver. Details on how these multigroup cross sections are generated using MC tallies are given, as well as the practicalities and limitations of the two-step neutronics workflow. The Empire microreactor benchmark was used to investigate and validate this coupling. Results using this benchmark show good agreement between Griffin calculations using Serpent-generated cross sections and Shift-generated cross sections. Analysis of the characteristics of this Empire benchmark show larger eigenvalue differences between heterogeneous and pin–homogenized solutions compared to those of traditional light-water reactor (LWR) designs, thus requiring super homogenization factor corrections for accurate eigenvalue and power distribution predictions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Non-local Thermodynamic Equilibrium Stellar Spectroscopy with 1D and 〈3D〉 Models. I. Methods and Application to Magnesium Abundances in Standard Stars

We determine Mg abundances in six Gaia benchmark stars using theoretical one-dimensional (1D) hydrostatic model atmospheres, as well as temporally and spatially averaged three-dimensional (〈3D〉) model atmospheres. The stars cover a range of T{sub eff} from 4700 to 6500 K, logg from 1.6 to 4.4 dex, and [Fe/H] from −3.0 dex to solar. Spectrum synthesis calculations are performed in local thermodynamic equilibrium (LTE) and in non-LTE (NLTE) using the oscillator strengths recently published by Pehlivan Rhodin et al. We find that: (a) Mg abundances determined from the infrared spectra are as accurate as the optical diagnostics, (b) the NLTE effects on Mg i line strengths and abundances in this sample of stars are minor (although for a few Mg i lines the NLTE effects on abundance exceed 0.6 dex in 〈3D〉 and 0.1 dex in 1D, (c) the solar Mg abundance is 7.56±0.05 dex (total error), in excellent agreement with the Mg abundance measured in CI chondritic meteorites, (d) the 1D NLTE and 〈3D〉 NLTE approaches can be used with confidence to analyze optical Mg i lines in spectra of dwarfs and sub-giants, but for red giants the Mg i 5711 Å line should be preferred, (e) low-excitation Mg i lines are sensitive to the atmospheric structure; for these lines, LTE calculations with 〈3D〉 models lead to significant systematic abundance errors. The methods developed in this work will be used to study Mg abundances of a large sample of stars in the next paper in the series.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

LANL-SNL Collaboration on NCS Validation.

During 2016, nuclear criticality safety (NCS) practitioners from SNL and code developers from LANL collaborated in several areas of interest to the DOE/NNSA Nuclear Criticality Safety Program (NCSP). This collaboration involved. Testing of the preliminary release of the MCNP6- Whisper methodology, with feedback to the developers, Sharing of the benchmark catalogs (the collection of MCNP input files and benchmark results), with 1101 cases from LANL and 866 cases from SNL, Comparison and analysis of 357 benchmarks common to both catalogs, Investigation of the impact of the different benchmark catalogs on sensitivity-uncertainty based NCS validation results from MCNP6-Whisper, Investigation of the impact of randomized selections from the benchmark catalog on sensitivity-uncertainty based validation results from MCNP6-Whisper. Investigation of the use of MCNP6-Whisper in selecting benchmarks for use in NCS validation for unique, nonstandard, legacy fuel applications. This paper summarizes the collaboration work and initial results. It must be noted that the results described herein are preliminary and need further research and detailed analysis. However, the initial results are very interesting, and it is important to share them with the NCSP community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2011

Comparing, optimizing, and benchmarking quantum-control algorithms in a unifying programming framework

For paving the way to novel applications in quantum simulation, computation, and technology, increasingly large quantum systems have to be steered with high precision. It is a typical task amenable to numerical optimal control to turn the time course of pulses, i.e., piecewise constant control amplitudes, iteratively into an optimized shape. Here, we present a comparative study of optimal-control algorithms for a wide range of finite-dimensional applications. We focus on the most commonly used algorithms: GRAPE methods which update all controls concurrently, and Krotov-type methods which do so sequentially. Guidelines for their use are given and open research questions are pointed out. Moreover, we introduce a unifying algorithmic framework, DYNAMO (dynamic optimization platform), designed to provide the quantum-technology community with a convenient matlab-based tool set for optimal control. In addition, it gives researchers in optimal-control techniques a framework for benchmarking and comparing newly proposed algorithms with the state of the art. It allows a mix-and-match approach with various types of gradients, update and step-size methods as well as subspace choices. Open-source code including examples is made available at http://qlib.info.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2014

Assessment of the Accuracy of the Conventional Ray-Tracing Technique: Implications in Remote Sensing and Radiative Transfer Involving Ice Clouds.

A fundamental problem in remote sensing and radiative transfer simulations involving ice clouds is the ability to compute accurate optical properties for individual ice particles. While relatively simple and intuitively appealing, the conventional geometric-optics method (CGOM) is used frequently for the solution of light scattering by ice crystals. Due to the approximations in the ray-tracing technique, the CGOM accuracy is not well quantified. The result is that the uncertainties are introduced that can impact many applications. Improvements in the Invariant Imbedding T-matrix method (II-TM) and the Improved Geometric-Optics Method (IGOM) provide a mechanism to assess the aforementioned uncertainties. The results computed by the II-TMþIGOM are considered as a benchmark because the IITM solves Maxwell's equations from first principles and is applicable to particle size parameters ranging into the domain at which the IGOM has reasonable accuracy. To assess the uncertainties with the CGOM in remote sensing and radiative transfer simulations, two independent optical property datasets of hexagonal columns are developed for sensitivity studies by using the CGOM and the II-TMþIGOM, respectively. Ice cloud bulk optical properties obtained from the two datasets are compared and subsequently applied to retrieve the optical thickness and effective diameter from Moderate Resolution Imaging Spectroradiometer (MODIS) measurements. Additionally, the bulk optical properties are tested in broadband radiative transfer (RT) simulations using the general circulation model (GCM) version of the Rapid Radiative Transfer Model (RRTMG) that is adopted in the National Center for Atmospheric Research (NCAR) Community Atmosphere Model (CAM, version 5.1). For MODIS retrievals, the mean bias of uncertainties of applying the CGOM in shortwave bands (0.86 and 2.13 micrometers) can be up to 5% in the optical thickness and as high as 20% in the effective diameter, depending on cloud optical thickness and effective diameter. In the MODIS infrared window bands centered at 8.5, 11, and 12 micrometers biases in the optical thickness and effective diameter are up to 12% and 10%, respectively. The CGOM-based simulation errors in ice cloud radiative forcing calculations are on the order of 10Wm(exp 2).

remote sensing↗