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At least 523 records · Page 29

Criticality Safety Validation of SCALE 6.1 (Revised)

The computational bias of criticality safety computer codes must be established through the validation of the codes to critical experiments. A large collection of suitable experiments has been vetted by the International Criticality Safety Benchmark Experiment Program (ICSBEP) and made available in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (IHECSBE). A total of more than 350 cases from this reference have been prepared and reviewed within the Verified, Archived Library of Inputs and Data (VALID) maintained by the Reactor and Nuclear Systems Division at Oak Ridge National Laboratory. The performance of the KENO V.a and KENO-VI Monte Carlo codes within the SCALE 6.1 code system with ENDF/B-VII.0 cross-section data in 238-group and continuous energy is assessed using the VALID models of benchmark experiments. The TSUNAMI tools for sensitivity and uncertainty analysis are utilized to examine some systems further in an attempt to identify potential causes of unexpected results. The critical experiments available for validation of the KENO V.a code cover eight different broad categories of systems. These systems use a range of fissile materials including a range of uranium enrichments, various plutonium isotopic vectors, and mixed uranium/plutonium oxides. The physical form of the fissile material also varies and is represented as metal, solutions, or arrays of rods or plates in a water moderator. The neutron energy spectra of the systems also vary and cover both fast and thermal spectra. Over 300 of the total cases used utilize the KENO V.a code. The critical experiments available for the validation of the KENO-VI code cover three broad categories of systems. The fissile materials in the systems vary and include high- and intermediate-enrichment uranium and mixed uranium/plutonium oxides. The physical form of the fissile material is either metal or rod arrays in water. As with KENO V.a, both fast and thermal neutron energy spectra are represented in the systems considered. The results indicate generally good performance of both the KENO V.a and KENO-VI codes across the range of systems analyzed. The bias of calculated k eff from expected values is less than 0.9% Δk in all cases. All eight categories of experiments show biases of less than 0.5% Δk in KENO V.a with the exception of intermediate enrichment metal systems using the 238-group library. The continuous energy library generally manifests lower biases than the multigroup data. The KENO-VI results show slightly larger biases, though this may primarily be the result of modeling systems with more geometric complexity, which are more difficult to describe accurately, even with a generalized geometry code like KENO-VI. Several additional conclusions can be drawn from the results of this validation effort. These conclusions include that the TSUNAMI tools can be used successfully to explain the cause of aberrant results, that some evaluations in the IHECSBE should be updated to provide more rigorous expected k eff values and uncertainties, and that potential cross-section errors can be identified by detailed review of the results of this validation. It also appears that the overall cross-section uncertainty as quantified through the SCALE covariance library is overestimated. Overall, the KENO V.a and KENO-VI codes are shown to provide consistent, low-bias results for a wide range of physical systems of potential interest in criticality safety applications.

Marshall, William (BJ) J.↗

Silicon Damage Response Function Derivation and Verification: Assessment of Impact on ASTM Standard E722

Unsuccessful attempts by members of the radiation effects community to independently derive the Norgett-Robinson-Torrens (NRT) damage energy factors for silicon in ASTM standard E722-14 led to an investigation of the software coding and data that produced those damage energy factors. The ad hoc collaboration to discover the reason for lack of agreement revealed a coding error and resulted in a report documenting the methodology to produce the response function for the standard. The recommended changes in the NRT damage energy factors for silicon are shown to have significant impact for a narrow energy region of the 1-MeV(Si) equivalent fluence response function. However, when evaluating integral metrics over all neutrons energies in various spectra important to the SNL electronics testing community, the change in the response results in a small decrease in the total 1- MeV(Si) equivalent fluence of ~0.6% compared to the E722-14 response. Response functions based on the newly recommended NRT damage energy factors have been produced and are available for users of both the NuGET and MCNP codes.

36 MATERIALS SCIENCE↗

Program Correctness, Verification and Testing for Exascale (Corvette)

The goal of this project is to provide tools to assess the correctness of parallel programs written using hybrid parallelism. There is a dire lack of both theoretical and engineering know-how in the area of finding bugs in hybrid or large scale parallel programs, which our research aims to change. In the project we have demonstrated novel approaches in several areas: 1. Low overhead automated and precise detection of concurrency bugs at scale. 2. Using low overhead bug detection tools to guide speculative program transformations for performance. 3. Techniques to reduce the concurrency required to reproduce a bug using partial program restart/replay. 4. Techniques to provide reproducible execution of floating point programs. 5. Techniques for tuning the floating point precision used in codes.

97 MATHEMATICS AND COMPUTING↗

SNL ATDM Visualization (ECP ST Capability Assessment Report)

The SNL ATDM Data and Visualization work consolidates existing ATDM activities in scalable data management and visualization. Part of the responsibilities of the SNL ATDM Data and Visualization Project is the maintenance and development of visualization resources for ATDM applications on Exascale platforms. The ATDM Scalable Visualization project provides visualization and analysis required to satisfy the needs of the ASC/ATDM applications on next-generation, many-core platforms. This involves many activities including the re-engineering of visualization algorithms, services, and tools that enable ASC customers to carry out data analysis on ASC systems and ACES platforms. Current tools include scalable data analysis software released open source through ParaView, VTK, and Catalyst. We are also both leveraging and contributing to VTK-m, a many-core visualization library, to satisfy our visualization needs on advanced architectures. The scope of the Scalable Visualization under ATDM at SNL is R&D for the programming model and implementation of visualization code for ASC/ATDM projects and ASC/ATDM application support.

97 MATHEMATICS AND COMPUTING↗

DCA_Tools

HPC software for ab-initio, condensed-matter physics, quantum mechanics calculations needs to be built on top of well tested libraries some of which address requirements unique to the programming domain. During the development of the DCA++ code, that we use in our research, we have developed a collection of libraries that may be of use to other computational scientists working in the same or similar domains. The libraries include: a) a pythonic input-language system, b) tensors whose shape is constructed from generalized dimension objects such at time domains. frequency domains, momentum domains, vertex domains et. al. and c) linear algebra operations that resolve to BLA/LAPACK operations when possible. This supports the implementation of Greens functions and operations on them such as are used in condensed matter physics.

Summers, Michael S↗

PandAna: A Python Analysis Framework for Scalable High Performance Computing in High Energy Physics

Modern experiments in high energy physics analyze millions of events recorded in particle detectors to select the events of interest and make measurements of physics parameters. These data can often be stored as tabular data in files with detector information and reconstructed quantities. Current techniques for event selection in these files lack the scalability needed for high performance computing environments. We describe our work to develop a high energy physics analysis framework suitable for high performance computing. This new framework utilizes modern tools for reading files and implicit data parallelism. Framework users analyze tabular data using standard, easy-to-use data analysis techniques in Python while the framework handles the file manipulations and parallelism without the user needing advanced experience in parallel programming. In future versions, we hope to provide a framework that can be utilized on a personal computer or a high performance computing cluster with little change to the user code.

Groh, Micah↗

On fast reactor kinetics studies

The results and the program of fast reactor core time and space kinetics experiments performed and planned to be performed at the IPPE critical facility is presented. The TIMER code was taken as computation support of the experimental work, which allows transient equations to be solved in 3-D geometry with multi-group diffusion approximation. The number of delayed neutron groups varies from 6 to 8. The code implements the solution of both transient neutron transfer problems: a direct one, where neutron flux density and its derivatives, such as reactor power, etc, are determined at each time step, and an inverse one for the point kinetics equation form, where such a parameter as reactivity is determined with a well-known reactor power time variation function. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Final Technical Report for: A Unified Data-Driven Approach for Programming In Situ Analysis and Visualization

The placement and movement of data is becoming the key limiting factor on both performance and energy efficiency of high performance computations. As systems generate more data, it is becoming increasingly difficult to actually move that data elsewhere for post-processing, as the rate of improvements in supporting I/O infrastructure is not keeping pace. Together, these trends are creating a shift in how we think about exascale computations, from a viewpoint that focuses on FLOPS to one that focuses on data and data-centric operations as fundamental to the reasoning about, and optimization of, scientific workflows on extreme-scale architectures. The overarching goal of our effort was the study of a unified data-driven approach for programming applications and in situ analysis and visualization. Our work was to understand the interplay between data-centric programming model requirements at extreme-scale and the overall impact of those requirements on the design, capabilities, flexibility, and implementation details for both applications and the supporting in situ infrastructure. In this context, we made many improvements to the Legion programming system (one of the leading data-centric models today) and demonstrated in situ analyses on real application codes using these improvements.

97 MATHEMATICS AND COMPUTING↗

COMPUTATION FLUID DYNAMICS ANALYSIS FOR GENERIC SMALL MODULAR REACTOR CONTAINMENT SEPARATE EFFECTS TEST

It is desirable for fourth-generation Small Modular Reactors to be passively cooled in standard and accident operations. Passive Containment Cooling Systems can reject heat from the containment structure, without using pumps or blowers. The targeted design containment structure is a large, domed, stainless steel, cylindrical vessel. In a postulated Design Basis Accident, steam will flash inside containment. Steam condensation occurs on the inner containment wall and transfers heat through the steel containment into a large body of water known as the annular reservoir (AR) surrounding the vessel serving as the ultimate heat sink. Natural circulation drives the flow in the AR and heat will be released to the environment by evaporation of water. Unique containment geometry requires a separate effects test (SET) facility for the verification and validation of the computer code and evaluation model development and assessment for reactor licensing efforts. In this study, STAR-CCM+, a computational fluid dynamics (CFD) code was used to inform the decision-making process on the design of the SET. The CFD simulation modeled, a two-phase turbulent flow with fluid film development and heat transfer for different containment geometries. The Reactor Excursion and Leak Analysis Program will also be used in a code-to-code verification against the CFD results.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Numerical Analysis of Liquid Metal MHD Flow and Heat Transfer for Open-Surface Li Divertor in FNSF

Within the ongoing U.S.-based program on the development of liquid metal plasma-facing components, numerical simulations and analyses are performed to address the feasibility of the open-surface Li divertor. In the previous scoping studies (Smolentsev, 2021), heat-removal capabilities of the divertor were assessed using a simplified flow model for a slug-type velocity profile and constant flow thickness. Here, new analyses take into account forces acting on the flowing Li layer. Three reduced-order mathematical models are applied under the conditions of the U.S. Fusion Nuclear Science Facility (FNSF) to access magnetohydrodynamic (MHD) flow development effects, velocity distribution, and surface waves: 1) fully developed MHD flow; 2) quasi-2-D developing MHD flow; and 3) multiphase MHD flow. The obtained results for MHD flows and the surface heat flux computed with the plasma code scrape-off layer plasma simulation for ITER (SOLPS-ITER) are then used as input data to compute the temperature distribution in the divertor by solving the convection–diffusion energy equation.

Smolentsev, Sergey↗

CREST Cost of Renewable Energy Spreadsheet Tool: A Model for Developing Cost-Based Incentives in the United States; User Manual Version 4, August 2009 - March 2011 (Updated July 2013)

The objective of this document is to help model users understand how to use the CREST model to support renewable energy incentives, FITs, and other renewable energy rate-setting processes. This user manual will walk the reader through the spreadsheet tool, including its layout and conventions, offering context on how and why it was created. This user manual will also provide instructions on howto populate the model with inputs that are appropriate for a specific jurisdiction's policymaking objectives and context. Finally, the user manual will describe the results and outline how these results may inform decisions about long-term renewable energy support programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

WinPSSP : a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

The direct-space methods software Powder Structure Solution Program ( PSSP ) [Pagola & Stephens (2010). J. Appl. Cryst. 43 , 370–376] has been migrated to the Windows OS and the code has been optimized for fast runs. WinPSSP is a user-friendly graphical user interface that allows the input of preliminary crystal structure information, integrated intensities of the reflections and FWHM, the definition of structural parameters and a simulated annealing schedule, and the visualization of the calculated and experimental diffraction data overlaid for each individual solution. The solutions are reported as filename.cif files, which can be used to analyze packing motifs and chemical bonding, and to input the atomic coordinates into the Rietveld analysis software GSAS. WinPSSP performance in straightforward crystal structure determinations has been evaluated using 18 molecular solids with 6–20 degrees of freedom. The free-distribution program as well as multimedia tutorials can be accessed at http://users.uoi.gr/nkourkou/winpssp/.

60 APPLIED LIFE SCIENCES↗

Decaf: Decoupled Dataflows for In Situ High-Performance Workflows

Decaf is a dataflow system for the parallel communication of coupled tasks in an HPC workflow. The dataflow can perform arbitrary data transformations ranging from simply forwarding data to complex data redistribution. Decaf does this by allowing the user to allocate resources and execute custom code in the dataflow. All communication through the dataflow is efficient parallel message passing over MPI. The runtime for calling tasks is entirely message-driven; Decaf executes a task when all messages for the task have been received. Such a messagedriven runtime allows cyclic task dependencies in the workflow graph, for example, to enact computational steering based on the result of downstream tasks. Decaf includes a simple Python API for describing the workflow graph. This allows Decaf to stand alone as a complete workflow system, but Decaf can also be used as the dataflow layer by one or more other workflow systems to form a heterogeneous task-based computing environment. In one experiment, we couple a molecular dynamics code with a visualization tool using the FlowVR and Damaris workflow systems and Decaf for the dataflow. In another experiment, we test the coupling of a cosmology code with Voronoi tessellation and density estimation codes using MPI for the simulation, the DIY programming model for the two analysis codes, and Decaf for the dataflow. Such workflows consisting of heterogeneous software infrastructures exist because components are developed separately with different programming models and runtimes, and this is the first time that such heterogeneous coupling of diverse components was demonstrated in situ on HPC systems.

97 MATHEMATICS AND COMPUTING↗

Generating and Analyzing Program Call Graphs using Ontology

Call graph or caller-callee relationships have been used for various kinds of static program analysis, performance analysis and profiling, and for program safety or security analysis such as detecting anomalies of program execution or code injection attacks. However, different tools generate call graphs in different formats, which prevents efficient reuse of call graph results. In this paper, we present an approach of using ontology and resource description framework (RDF) to create knowledge graphs for specifying call graphs to facilitate the construction of full-fledged and complex call graphs of computer programs, realizing more interoperable and scalable program analyses than conventional approaches. We create a formal ontology-based specification of call graph information to capture concepts and properties of both static and dynamic call graphs so different tools can collaboratively contribute to more comprehensive analysis results. Our experiments show that ontology enables merging of call graphs generated from different tools and flexible queries using a standard query interface. Index Terms—Callgraph, ontology, knowl

Dorta, E.↗

Solution of the C5G7 Benchmark using the MOCUM Transport Code with ANSYS Unstructured Mesh

The objective of this research is to use finite element analysis (FEA) software to perform the unstructured meshing for reactor geometries and port the mesh information to MOCUM code. This workflow takes the advantage of the mature meshing module of the mainstream FEA; reduces the development effort for nuclear codes; and increases the nuclear code accuracy by using high quality meshes. In this work, ANSYS is used to build the reactor model and perform the unstructured meshing. The mesh information is then imported to the MOCUM code, a method of characteristic (MOC) transport program supporting unstructured meshes, using a developed MATLAB script. This procedure is verified by modeling the C5G7 benchmark problem. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

MODELS FOR METAL-POOR STARS WITH ENHANCED ABUNDANCES OF C, N, O, Ne, Na, Mg, Si, S, Ca, AND Ti, IN TURN, AT CONSTANT HELIUM AND IRON ABUNDANCES

Recent work has shown that most globular clusters have at least two chemically distinct components, as well as cluster-to-cluster differences in the mean [O/Fe], [Mg/Fe], and [Si/Fe] ratios at similar [Fe/H] values. In order to investigate the implications of variations in the abundances of these and other metals for H-R diagrams and predicted ages, grids of evolutionary sequences have been computed for scaled solar and enhanced {alpha}-element metal abundances, and for mixtures in which the assumed [m/Fe] value for each of the metals C, N, O, Ne, Na, Mg, Si, S, Ca, and Ti has been increased, in turn, by 0.4 dex at constant [Fe/H]. These tracks, together with isochrones for ages from Almost-Equal-To 5 to 14 Gyr, have been computed for -3.0 {<=} [Fe/H] {<=}-0.6, with helium abundances Y = 0.25, 0.29, and 0.33 at each [Fe/H] value, using upgraded versions of the Victoria stellar structure program and the Regina interpolation code, respectively. Turnoff luminosity versus age relations from isochrones are found to depend almost entirely on the importance of the CNO cycle, and thereby mainly on the abundance of oxygen. Since C, N, and O, as well as Ne and S, do not contribute significantly to the opacities at low temperatures and densities, variations in their abundances do not impact the predicted T{sub eff} scale of red giants. The latter is a strong function of the abundances of only Mg and Si (and Fe, possibly to a lesser extent) because they are so abundant and because they are strong sources of opacity at low temperatures. For these reasons, Mg and Si also have important effects on the temperatures of main-sequence stars. Due to their low abundances, Na, Ca, and Ti are of little consequence for stellar models. The effects of varying the adopted solar metals mixture and the helium abundance at a fixed [Fe/H] are also briefly discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

Comparison of Fission Product Release Predictions Using PARFUME with Results from the AGR-1 Irradiation Experiment

This report documents comparisons between post-irradiation examination measurements and model predictions of silver (Ag), cesium (Cs), and strontium (Sr) release from selected tristructural isotropic (TRISO) fuel particles and compacts during the first irradiation test of the Advanced Gas Reactor program that occurred from December 2006 to November 2009 in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). The modeling was performed using the particle fuel model computer code PARFUME (PARticle FUel ModEl) developed at INL. PARFUME is an advanced gas-cooled reactor fuel performance modeling and analysis code (Miller 2009). It has been developed as an integrated mechanistic code that evaluates the thermal, mechanical, and physico-chemical behavior of fuel particles during irradiation to determine the failure probability of a population of fuel particles given the particle-to-particle statistical variations in physical dimensions and material properties that arise from the fuel fabrication process, accounting for all viable mechanisms that can lead to particle failure. The code also determines the diffusion of fission products from the fuel through the particle coating layers, and through the fuel matrix to the coolant boundary. The subsequent release of fission products is calculated at the compact level (release of fission products from the compact) but it can be assessed at the particle level by adjusting the diffusivity in the fuel matrix to very high values. Furthermore, the diffusivity of each layer can be individually set to a high value (typically 10-6 m2/s) to simulate a failed layer with no capability of fission product retention. In this study, the comparison to PIE focused on fission product release and because of the lack of failure in the irradiation, the probability of particle failure was not calculated. During the AGR-1 irradiation campaign, the fuel kernel produced and released fission products, which migrated through the successive layers of the TRISO-coated particle and potentially through the compact matrix. The release of these fission products was measured in PIE and modeled with PARFUME.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗