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DOE OSTI2022

Towards Digital and Performance-Based Supervisory HVAC Control Delivery

Upgrading supervisory HVAC control in commercial buildings is one of the most attractive decarbonization tools at our disposal. Modern controls are software programs and can in theory be deployed at scale and with a low up-front carbon "pulse". In practice, however, control delivery is a disjointed and inefficient process, dominated by manual handoffs of imprecise English language documents. A particularly high barrier exists between control implementation and building energy modeling (BEM) which results in control sequences typically not being tested for correctness or performance before implementation. Together with industry partners, DOE and the national labs are developing an ecosystem of tools and standards that can support fully digital performance-based control delivery workflows. This paper describes this ecosystem, which consists of three mutually supportive efforts. Semantic models of buildings and their systems enable automatic configuration and installation of control software. Platform-neutral control descriptions separate control algorithms from control platforms and enable the creation of libraries of reference control implementations. Dynamic whole-building energy-control simulation that can execute physically realistic control sequences makes it possible to test and evaluate the performance of control sequences and then directly compile them for installation and execution in control systems. In addition to digitizing and streamlining project-level control delivery, these standards and related software support benchmarking of control algorithms, both rule-based and optimization-based, and help to both advance the state of the art and to implement ratings and programs that encourage the adoption of high-performance control.

building controls↗

DOE OSTI2022

Retracted: Monitoring Hatchery Broodstock Composition and Genetic Variation of Spring/Summer Chinook Salmon in the Columbia River Basin with Multigeneration Pedigrees

Abstract Hatchery production of Chinook Salmon Oncorhynchus tshawytscha in the Columbia River basin comprises most of the anadromous salmonid production in this region. Hatchery facilities and programs serve to mitigate for impacts to salmonids due to the construction and operation of hydropower dams and habitat impacts from development in addition to the conservation and restoration of natural populations. A genetic method referred to as parentage-based tagging (PBT) enables highly reliable detection of hatchery-origin fish and inference of multigeneration pedigrees. This study compiles 11 years of PBT data from nearly 125,000 interior stream-type Chinook Salmon from 24 spawning hatcheries located in tributaries of the mid- and upper Columbia River as well as the Salmon, Clearwater, and Grande Ronde River subbasins. Multigenerational pedigrees allowed investigation of the proportion of natural- and hatchery-origin broodstock (pNOB and pHOB, respectively) for each hatchery and enumeration of the scale of production between segregated and integrated programs. We then compared how pHOB and the scale of production influenced the number of stray fish observed, genetic diversity, relatedness, and age-class compositions within broodstocks. Over 91.0% of hatchery broodstock could be assigned back to their parents, and there was an overall rate of less than 1.0% of broodstock that were unintentionally incorporated into nonnatal hatchery programs. We evaluated 14 segregated programs with 0.0–10.0% pNOB, 7 intermediate programs (10.1–50.0% pNOB), and 3 integrated programs (>50.0% pNOB). There was no correlation between the scale of production or pNOB with the level of genetic diversity, but as production size increased, so did the effective number of breeders. This study demonstrates the utility of PBT as a monitoring tool for hatchery broodstocks, and results suggest that segregated and integrated programs have tradeoffs that generally align with their intended broodstock management purpose of providing fish for harvest and/or fish for supplementation or reintroduction.

Horn, Rebekah L.↗

DOE OSTI2023

Multigeneration Pedigrees to Monitor Hatchery Broodstock Composition and Genetic Variation of Spring/Summer Chinook Salmon in the Columbia River Basin

Abstract Hatchery production of Chinook Salmon Oncorhynchus tshawytscha in the Columbia River basin comprises most of the anadromous salmonid production in this region. Hatchery facilities and programs serve to mitigate for impacts to salmonids due to the construction and operation of hydropower dams and habitat impacts from development in addition to the conservation and restoration of natural populations. A genetic method referred to as parentage-based tagging (PBT) enables highly reliable detection of hatchery-origin fish and inference of multigeneration pedigrees. This study compiles 11 years of PBT data from nearly 125,000 interior stream-type Chinook Salmon from 24 spawning hatcheries located on tributaries of the mid- and upper Columbia River and in the Salmon, Clearwater, and Grande Ronde River subbasins. Multigenerational pedigrees allowed for investigation of the proportions of natural- and hatchery-origin broodstock (pNOB and pHOB, respectively) for each hatchery and enumeration of the scale of production between segregated and integrated programs. We then compared how pHOB and the scale of production influenced the number of stray fish observed, genetic diversity, relatedness, and age-class compositions within broodstocks. Over 91.0% of hatchery broodstock could be assigned back to their parents, and overall less than 1.0% of broodstock consisted of fish that were unintentionally incorporated into nonnatal hatchery programs. We evaluated 11 segregated programs with 0.0–10.0% pNOB, 9 intermediate programs (10.1–50.0% pNOB), and 3 integrated programs (>50.0% pNOB). There was no correlation between the scale of production or pNOB with the level of genetic diversity, but as production size increased, so did the effective number of breeders. This study demonstrates the utility of PBT as a monitoring tool for hatchery broodstocks, and results suggest that segregated and integrated programs have tradeoffs that generally align with their intended broodstock management purpose of providing fish for harvest and/or fish for supplementation or reintroduction.

Horn, Rebekah L.↗

DOE OSTI2017

A program to generate a Fortran interface for a C++ library

Shroud is a utility to create a Fortran and C interface for a C++ library. An existing C++ library API is described in an input file. Shroud reads the file and creates source files which can be compiled to provide a Fortran API for the library.

Taylor, Lee↗

DOE OSTI2023

Incentivizing Cold-Climate Efficiency in Juneau (Final Report)

This is the final technical report for the DOE EERE BTO project Incentivizing Cold-Climate Efficiency in Juneau. The project implemented a community energy campaign to deploy heat pumps and efficiency for residents of Juneau, in Southeast Alaska. The project helped Juneau make progress towards its renewable energy goal of reaching 80% renewable energy for space heating by 2045. The Incentivizing Cold-Climate Efficiency in Juneau (ICE-Juneau) project began in 2020 and concluded three years later in 2023. During that time, a group of implementation partners and a research advisory team instituted a beneficial electrification campaign to promote energy savings and carbon reduction in residences of Juneau, Alaska. The campaign, Thermalize Juneau, focused on the installation of single head ductless mini-split heat pumps along with other efficiency upgrades. Thermalize Juneau was the first campaign of its kind in Alaska. After several months of planning, registration opened to the public in early 2021, and over the course of six months 164 participants enrolled. Campaign staff provided education to homeowners on heat pumps and efficiency, and each participant received a one-on-one heat pump assessment using a custom Microsoft Excel-based calculator that estimated energy savings for their residence based on building characteristics and past utility bills. Participants could also obtain a free energy audit from one of the two local energy auditors to further inform their decision. A heat pump installer, electrician, and builder were selected via a competitive RFP process. Participants who felt ready to install a heat pump or other efficiency upgrades received a site visit and custom quote from each of these contractors free of charge, and if they still felt energy upgrades were right for them, could move forward with an individual contract. Participants received a $400 heat pump installation rebate, offered by the installer if 40 heat pump installations occurred through the campaign. Overall, the campaign facilitated 75 heat pump installations (including participants that went with another contractor or heat pump model) and 30 efficiency upgrades (including participants that went with another builder or did DIY upgrades). The campaign created 3 new jobs as the heat pump installer hired an administrative assistant and two apprentices over the course of the campaign. It also helped Juneau work toward achieving its renewable energy goal of 80% renewable energy for space heating by 2045 by upgrading houses from fuel oil to heat pumps powered by the hydropower electric grid. Researchers conducted four surveys to inform Thermalize Juneau and future energy campaigns. The first surveyed existing and prospective heat pump owners in Juneau to identify barriers the campaign could address and inform recruitment efforts. Entry and exit surveys provided information on participant demographics, goals, outcomes, and suggestions for improving future campaigns. And a final survey of community members who had not participated in Thermalize Juneau gave insight on ways future campaigns could include a greater diversity of participants so they could realize similar benefits. Researchers also used pre-campaign energy modeling to predict energy savings, which was then compared to the savings estimated through aggregation of heat pump assessments and energy audits, and later to actual energy savings of 10 participants who installed a heat pump and were able to provide complete energy use data sets. In addition to energy savings, and to assist the electric utility in future planning efforts, researchers analyzed the overall change in electric use across participants with energy data and heat pump installations. They also completed a life cycle cost analysis, showing positive net present values for those displacing a fuel oil appliance, and a more mixed case for those switching from electric baseboard. This project proved the feasibility of energy campaigns, with a goal of beneficial electrification, in cold, remote locations. The Thermalize Juneau team compiled a Guidebook to Thermalize Campaigns, available online. In addition to documenting what occurred in Alaska’s first thermalize campaign, it provides tips and resources for other communities wishing to implement a similar program.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

WHONDRS-GUI: a web application for global survey of surface water metabolites

Background The Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) is a consortium that aims to understand complex hydrologic, biogeochemical, and microbial connections within river corridors experiencing perturbations such as dam operations, floods, and droughts. For one ongoing WHONDRS sampling campaign, surface water metabolite and microbiome samples are collected through a global survey to generate knowledge across diverse river corridors. Metabolomics analysis and a suite of geochemical analyses have been performed for collected samples through the Environmental Molecular Sciences Laboratory (EMSL). The obtained knowledge and data package inform mechanistic and data-driven models to enhance predictions of outcomes of hydrologic perturbations and watershed function, one of the most critical components in model-data integration. To support efforts of the multi-domain integration and make the ever-growing data package more accessible for researchers across the world, a Shiny/R Graphical User Interface (GUI) called WHONDRS-GUI was created. Results The web application can be run on any modern web browser without any programming or operational system requirements, thus providing an open, well-structured, discoverable dataset for WHONDRS. Together with a context-aware dynamic user interface, the WHONDRS-GUI has functionality for searching, compiling, integrating, visualizing and exporting different data types that can easily be used by the community. The web application and data package are available at https://data.ess-dive.lbl.gov/view/doi:10.15485/1484811 , which enables users to simultaneously obtain access to the data and code and to subsequently run the web app locally. The WHONDRS-GUI is also available for online use at Shiny Server ( https://xmlin.shinyapps.io/whondrs/ ).

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Recent SCALE Activities Within the Nuclear Criticality Safety Program

The role of SCALE in the Department of Energy’s Nuclear Criticality Safety Program (NCSP) is defined according to the Five-Year Plan, and summarized as follows. 1. Sustain/improve SCALE NCS features through user driven enhancements, software quality assurance (SQA) and validation and verification (V&V). 2. Assure adaptability to various computing platforms and compilers. 3. Improve user interfaces/documentation consistent with modern engineering software. 4. Support responsive communication to SCALE criticality safety users through SCALE Newsletters, email notices, and updates on the SCALE website. 5. Modernize software infrastructure and capabilities to improve quality and reliability and to ensure long term sustainability of the NCS capabilities. This paper describes the specific activities which have been performed within each area above for the NCSP in the fiscal year (FY) 2018, from October 1, 2017, to September 30, 2018.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Applying Best Practices to Florida Local Government Retrofit Programs, Central Florida (Fact Sheet)

In some communities, local government and non-profit entities have funds to purchase and renovate distressed, foreclosed homes for resale in the affordable housing market. Numerous opportunities to improve whole house energy efficiency are inherent in these comprehensive renovations. BA-PIRC worked together in a multi-year field study making recommendations in individual homes, meanwhile compiling improvement costs, projected energy savings, practical challenges, and labor force factors surrounding common energy-related renovation measures. The field study, Phase 1 of this research, resulted in a set of best practices appropriate to the current labor pool and market conditions in central Florida to achieve projected annual energy savings of 15-30% and higher. This report describes Phase 2 of the work where researchers worked with a local government partner to implement and refine the "current best practices". A simulation study was conducted to characterize savings potential under three sets of conditions representing varying replacement needs for energy-related equipment and envelope components. The three scenarios apply readily to the general remodeling industry as for renovation of foreclosed homes for the affordable housing market. Our new local government partner, the City of Melbourne, implemented the best practices in a community-scale renovation program that included ten homes in 2012.

30% SAVINGS↗

DOE OSTI2019

Graph Algorithms in PGAS: Chapel and UPC++

The Partitioned Global Address Space (PGAS) programming model can be implemented «««< HEAD either with programming language features or with runtime library APIs, each implementation favoring different aspects (e.g., productivity, abstraction, flexibility, or performance). Certain language and runtime features, such as collectives, explicit and asynchronous communication primitives, and constructs facilitating overlap of communication and computation (such as futures and conjoined futures) can enable better performance and scaling for irregular applications, in particular for distributed graph analytics. We compare graph algorithms in one of each of these environments: the Chapel PGAS programming language and the UPC++ PGAS runtime library. We implement algorithms for breadth-first search and triangle counting graph kernels in both environments. We discuss the code in each of the environments, and compile performance data on a Cray Aries and an Infiniband platform. Our results show that the library-based approach of UPC++ currently provides strong performance while Chapel provides a high-level abstraction that, harder to optimize, still provides comparable performance. We argue that various language primitives and runtime library features should be considered in conjunction with each other to design future graph analytics libraries so as to incorporate the best of both worlds.

Distributed Algorithms, Graph algorithms, HPC↗

DOE OSTI2022

The SODA Approach: Leveraging High-Level Synthesis for Hardware/Software Co-design and Hardware Specialization: Invited

Novel "converged" applications combine phases of scientific simulation with data analysis and machine learning. Each computational phase can benefit from specialized accelerators. However, algorithms evolve so quickly that mapping them on existing accelerators is suboptimal or even impossible. This paper presents the SODA (Software Defined Accelerators) framework, a modular, multi-level, open-source, no-human-in-the-loop, hardware synthesizer that enables end-to-end generation of specialized accelerators. SODA is composed of SODA-Opt, a high-level frontend developed in MLIR that interfaces with domain-specific programming frameworks and allows performing system level design, and Bambu, a state-of-the-art high-level synthesis engine that can target different device technologies. The framework implements design space exploration as compiler optimization passes. We show how the modular, yet tight, integration of the high-level optimizer and lower-level HLS tools enables the generation of accelerators optimized for the computational patterns of converged applications. We then discuss some of the research opportunities that such a framework allows, including system-level design, profile driven optimization, and supporting new optimization metrics.

Bohm Agostini, Nicolas↗

DOE OSTI2020

miniWeather

The code “miniWeather” solves the 2-D Euler equations with a Finite-Volume method on a regular Cartesian grid with Runge-Kutta time stepping, 4th-order hypervisocisty, and 4th-order spatial accuracy. The code is primarily a parallel programming training mini application in Fortran, C, and C++ with MPI, OpenMP, OpenMP offload, OpenACC, and C++ portability approaches. It can also serve as a mini application for acceptance testing for new machines and compilers for both functionality and performance.

Norman, MatthewR↗

DOE OSTI2019

A Report on the Implementation of Smart Grids in Mexico

As part of Mexico's implementation of its constitutional energy reform and the transformation of its electric power industry, Mexico is addressing the central importance of a modernized grid. The energy sector reform laws establish a Smart Grid Program to make Mexico's power grid capable of meeting the country's lofty clean energy goals while improving efficiencies, maintaining system reliability, and increasing its security. Implementing Smart Grids in Mexico required a compilation of data and information from many sources that document Mexico's progress in implementing a Smart Grid. In this report, various knowledge experts contribute with an assessment on the topics of the legislation that created the sectoral transformation now underway; the state of smart grid technology in Mexico's power sector and the efforts undertaken to date; a review of policy in the power sector describing the development of the Smart Grid Implementation Plan by the Ministry of Energy; a review of Mexico's priorities for smart grid deployment; the mapping of several smart grid measures to the specific smart grid drivers; substantial detail from smart grid experts from NREL and from Swedish smart grid research centers describing smart grid measures to assist Mexico's move to a cleaner, more-efficient grid; institutional policies that are recommended for smart grid growth; discussion of some of the barriers to smart grid deployment, including cybersecurity concerns and consumer receptivity.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

OpenACC Profiling Support for Clang and LLVM using Clacc and TAU

Since its launch in 2010, OpenACC has evolved into one of the most widely used portable programming models for accelerators on HPC systems today. Clacc is a project funded by the US Exascale Computing Project (ECP) to bring OpenACC support for C and C++ to the popular Clang and LLVM compiler infrastructure. In this paper, we describe Clacc's support for the OpenACC Profiling Interface, a critical component of the OpenACC specification that standardizes an interface that profiling tools and libraries can depend upon across OpenACC implementations. As part of Clacc's general strategy to build OpenACC support upon OpenMP, we describe how Clacc builds OpenACC Profiling Interface support upon an extended version of OMPT. We then describe how a major profiling and tracing toolkit within ECP, the TAU Performance System, takes advantage of this support. We also describe TAU's selective instrumentation support for OpenACC. Finally, using Clacc and TAU, we present example visualizations for several SPEC ACCEL OpenACC benchmarks running on an IBM AC922 node, and we show that the associated performance overhead is negligible.

Coti, Camille↗

DOE OSTI2018

Verification and Analysis of Spent Fuel Safety Information Database in Korea - 18252

The Public Engagement Commission on SNF management (PECOS) published the recommendation report on the spent fuel management of Korea in June, 2015. Based on this report, the national basic policy for high level radioactive waste management of Korea was established and promulgated, taking into consideration the national/international trends on policy and technology development. According to the national plan, the siting for deep geological disposal facility of high level radioactive waste will be proceeded by 2028. Once the site is selected at somewhere, centralized spent fuel storage facility will be constructed by 2035 at the same site while research program is ongoing to determine the compatibility of the site for disposal facility. According to the enforcement decree of the nuclear safety act, the definition of 'interim storage' is that a safe storage of spent fuel which is received from NPP operator for a specified period, until it is processed or permanently disposed of. It means that spent fuels should be taken over with integrated information of spent fuel from NPP operator to the KORAD (Korea Radioactive waste agency). The aim of this study is to confirm and analyze present and future spent fuel data in order to provide the basic information to the safety research on the transport and storage of spent fuel in Korea. AMORES (Automatic Multi-batch ORIGEN Runner for Evaluation of Spent fuel) was used for the aim of this study. All 16,160 bundles of PWR spent fuel database as of the end of 2015 and the expected spent fuel which will be generated from 2016 to 2053 are evaluated and verified based on national basic plan. Through scenario analysis, it was estimated that approximately 15,000 MTU of spent fuel will be transported to intermediate storage facilities by 2052. Therefore, 44%, 6%, and 33% of spent fuel will be left in Kori, Hanbit and Hanul sites, respectively. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Low-GWP HVAC System with Ultra-small Centrifugal Compression

Mechanical Solutions, Incorporated (MSI) was awarded a contract from the United States Department of Energy under Contract DE-EE0007042 to advance the potential of vapor compression utilizing an advanced high speed centrifugal compressor with an advanced heat exchanger design. The design was mandated to maintain high efficiency while utilizing a low GWP refrigerant. The specific goal of this program was to develop an advanced 5 ton air conditioning system. The target of the air conditioner is residential and commercial. To accomplish these goals, MSI teamed with Lennox International, a leading air conditioning manufacturer. MSI would design, oversee manufacturing, assemble, and test the compressor, while Lennox designed the heat exchanger and tested the overall air conditioner. Lennox initiated the project with a detailed cycle analysis that examined systems and refrigerants. At various break points, MSI performed a preliminary compressor design to identify realizable targets. Initially, the refrigerant that was targeted was R1234ze(E), but this was subsequently rejected over concerns of flammability. R515a was ultimately accepted as a qualified fluid based upon its GWP and flammability rating. MSI performed a complete design of the centrifugal compressor based upon the cycle system design and analysis. The design was based upon advanced aerodynamics utilizing transient Computational Fluid Dynamics (CFD), as well as mechanical and rotordynamic analysis. A detailed materials investigation was conducted to ensure mechanical integrity and refrigerant compatibility. To achieve the high rotational speed required by the compressor (105,300 rpm), foil bearings were designed by MSI, as was a high speed motor to provide the required torque for the compressor. All elements of the design complied with Design for Manufacturing and Assembly (DFMA) principles. The compressor was manufactured in components, utilizing specializing subcontractors throughout the country. The components were assembled into an operational compressor in MSI’s Albany facility, where it was tested in the MSI refrigeration test loop. The compressor achieved 90% of its maximum speed during testing at MSI. The interaction between the inverter and the high speed motor was the reason that full speed could not be attained. The compressor operated smoothly and quietly at all speeds, with the bearings performing as expected. The compressor was then shipped to Lennox’s facilities in Texas, where it was tested in the entire air conditioning system. Lennox was able to achieve 95% of the maximum rotational speed. They employed the same inverter as MSI. Lennox compiled the results of the testing and based upon the results, a go forward plan has been developed to correct the issues with the inverter, as well as redesign some parts that proved to be a challenge during the program. The consensus of the team is that a fully functional air conditioning system can be developed to achieve all of the goals identified in this program.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

The Kokkos OpenMPTarget Backend: Implementation and Lessons Learned

As the supercomputing landscape diversifies, solutions such as Kokkos to write vendor agnostic applications and libraries have risen in popularity. Kokkos provides a programming model designed for performance portability, which allows developers to write a single source implementation that can run efficiently on various architectures. At its heart, Kokkos maps parallel algorithms to architecture and vendor specific backends written in lower level programming models such as CUDA and HIP. Another approach to writing vendor agnostic parallel code is using OpenMP’s directives based approach, which lets developers annotate code to express parallelism. It is implemented at the compiler level and is supported by all major high performance computing vendors, as well as the primary Open Source toolchains GNU and LLVM. Since its inception, Kokkos has used OpenMP to parallelize on CPU architectures. In this paper, we explore leveraging OpenMP for a GPU backend and discuss the challenges we encountered when mapping the Kokkos APIs and semantics to OpenMP target constructs. As an exemplar workload we chose a simple conjugate gradient solver for sparse matrices. We find that performance on NVIDIA and AMD GPUs varies widely based on details of the implementation strategy and the chosen compiler. Furthermore, the performance of the OpenMP implementations decreases with increasing complexity of the investigated algorithms.

Gayatri, Rahulkumar↗

DOE OSTI2023

NbTaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.

36 MATERIALS SCIENCE↗

DOE OSTI2019

REBUS-PC v1.5 Verification Test Summary

Motivated in part by its usage for analysis of the University of Missouri Research Reactor (MURR), the verification of the REBUS-PC software for θ-R-Z geometries is discussed and displayed in this manuscript. Of particular importance is to show that the eigenvalue, flux, power, and burnup outputs of the software given a user problem is correct. REBUS-PC contains many features and MURR only makes use of some of those aspects. As an example, the use of region specific cross section sets, interpolation of the cross section data with respect to burnup, and automatic movement of control rods during the fuel cycle is discussed and displayed. To demonstrate the accuracy, 22 verification tests based upon 7 physical geometries are discussed. Geometry descriptions are provided in Section 2 and the REBUS-PC results for each verification test are discussed in Section 3. These verification tests consist of both analytic problems with known solutions and a more complicated input consistent with usage of REBUS-PC on the MURR reactor itself called STRZ. In this verification test summary report, the REBUS-PC software is repeatedly demonstrated to reproduce, or closely match, the eigenvalue, flux, and power distributions from analytic test problem solutions, demonstrating that the implemented finite difference approximation in θ-R-Z is working as intended. Several additional REBUS-PC features are tested, such as control rod movement by detailed comparisons of the results against reference solutions obtained using an auxiliary implemented MatLab program. As expected, the REBUS-PC software produces results that are 100% consistent with the stated capabilities and thus the verification exercise is completed. These verification tests should be executed with each re-compilation of the REBUS-PC source and after any source code changes. All output results from any such new work should be rigorously compared against the stored output of the 22 verification tests cited in this report that forms the basis of the verification process.

97 MATHEMATICS AND COMPUTING↗