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The Accelerator Neutrino Neutron InteractionExperiment: Design, Construction and Preparationfor First Physics

This thesis covers work performed for the Accelerator Neutrino Neutron Interaction Experiment (ANNIE) between 2015 and 2020. ANNIE is a beamline neutrino experiment located at the Fermi National Accelerator Laboratory in Chicago. Its primary physics goals are the measurement of neutrino interaction cross-sections on oxygen, and a measurement of the multiplicity of final state neutrons from these interactions, both as functions of final state kinematics. In order to achieve these goals ANNIE will be pioneering the use of Large Area Picosecond Photodetectors and the use of gadolinium doping to enhance neutron visibility in a water Cherenkov detector. Over the time period of this thesis the ANNIE detector was constructed, an initial 'Phase I' background run was completed, the detector was decommissioned and then substantially upgraded in preparation for the main 'Phase II' physics run. At the time of writing ANNIE is being re-commissioned, with Phase II data taking anticipated to begin in 2021. During this time I spent 21/2 years on-site contributing to almost all aspects of hardware work, while performing software development for the simulation and analysis frameworks. As my first software task I developed Monte Carlo simulations of the detector response, based on the WCSim framework. While thismore » framework provided a starting point for the tank simulation significant modifications were required to implement the complete ANNIE detector system. This included a rewrite of the geometry, along with modifications to the photosensor definitions, hit collections, digitization, triggering, input and output interfaces, etc. To take advantage of improved modelling of neutrons in Geant4.10 the physics lists were also reimplemented in the new version format. As part of this work I determined performance metrics based on the output files, calculating kinematic acceptance, detector efficiency and expected event rates. My contributions on reconstruction focused primarily on the MRD, for which I implemented two track reconstruction algorithms, specialised for high and low energy muons. The high energy algorithm achieves >90% efficiency for tracks with at least 8 hits, and is robust against dead paddles and unrelated hits. The low energy algorithm performs a search in combination with tank information to provide sensitivity down to a single MRD hit. Early data handling work for the Phase I background run included writing the code for handling TDC hits and performing studies on neutron detection without the requirement of multi-hit coincidence. As the collaboration moved to a new framework for the Phase II analysis I performed a substantial amount of work to develop the codebase, implementing tools to perform tasks such as file IO, data parsing, waveform processing, event building, timestamp alignment, time clustering, hit residual calculation, event visualisation etc. I helped develop the python API for integrating multi-language tools, and ported the framework into a Singularity container to provide a self-contained environment that…« less

43 PARTICLE ACCELERATORS↗

Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NMR Exchange Format: a unified and open standard for representation of NMR restraint data

The efforts presented here show that the biological NMR community is ready to resolve the issues of representation and exchange of experimental NMR data. We encourage developers of current and future NMR software to support the NEF, and we invite the wider community of NMR-software developers and other stakeholders to participate in its development and maintenance.

59 BASIC BIOLOGICAL SCIENCES↗

Cubit SDK

SAND2021-3052 O CUBIT SDK is a software development kit for customizing the CUBIT software. The SDK provides the ability to customize the CUBIT GUI and to program custom commands to add to the CUBIT application. The SDK also provides the ability to integrate CUBIT into another application. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Stimpson, Clinton↗

Research in Elementary Particle Physics

This report details the accomplishments and research results for the High Energy Physics Group at the University of Texas at Arlington at the Energy and Intensity Frontiers. For the Energy Frontier we have made fundamental contributions in the search for supersymmetric particles, proposed to explain the stabilization of the mass of the Higgs Boson – the agent giving mass to all known particles. We have also made major contributions to the search for additional Higgs Bosons and to the planning for future searches. This work has been carried out in the context of the ATLAS Experiment at CERN (European Nuclear Research Laboratory) and for which we have made major contributions to computing and data distribution and processing, and have worked to calibrate the detector and prepare upgraded electronics for the future. Our other contribution to the Energy Frontier has been to the International Linear Collider (ILC) project, potentially hosted by Japan, and to the Silicon Detector Concept (SiD) in particular. We have lead the development of the SiD Concept and have worked on a new form of precise energy measurement for particles from the high energy collisions of electrons and positrons at the ILC. For the Intensity Frontier, we have worked to develop the concept of Long Baseline Neutrino Experiment(s) (LBNE) at the Fermi National Accelerator Laboratory. Our contributions to detector development, neutrino beam studies, particle identification, software development will facilitate future studies of the oscillation of one type of neutrino into other type(s), establish the order of the neutrino masses, and, through an innovative new idea, allow us to create a beam of dark matter particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Pandora multi-algorithm approach to automated pattern recognition in LAr TPC detectors

Pattern recognition is the identification of structures and regularities in data. In high energy physics, it is a vital stage in the reconstruction of events recorded by fine-granularity detectors. The development and operation of Liquid Argon Time Projection Chambers (LAr TPCs) for neutrino physics has created a need for new approaches to pattern recognition, in order to fully exploit the superb imaging capabilities offered by this technology. Whereas the human brain excels at identifying features in the recorded events, it is a significant challenge to develop an automated solution. The Pandora Software Development Kit (SDK) provides functionality to aid the process of designing, implementing and running pattern recognition algorithms. In particular, it promotes the use of a multi-algorithm approach to pattern recognition: individual algorithms each aim to address a specific task in a particular topology; a series of many tens of algorithms then carefully build-up a picture of the event and, together, provide a robust automated pattern recognition solution. Building on successful use of the Pandora SDK for pattern recognition at collider experiments, a sophisticated chain of algorithms has been created to perform pattern recognition for neutrino experiments utilising LAr TPCs like MicroBooNE. The input to the Pandora pattern recognition is a list of 2D Hits. The output from the chain of over 70 algorithms is a hierarchy of reconstructed 3D Particles, each with an identified particle type, vertex and direction. In this document, we present details of the Pandora pattern recognition algorithms used to reconstruct cosmic-ray and neutrino events in LAr TPCs. We also present metrics that assess the current reconstruction performance using simulated data from MicroBooNE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

GDSA PFLOTRAN Development (FY2021)

The Spent Fuel & Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2021 advances of the PFLOTRAN Development group of the SFWST Campaign. The mission of this group is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of generic disposal concepts. In FY 2021, development proceeded along three main thrusts: software infrastructure, code performance, and process model advancement. Software infrastructure improvements included implementing an Agile software development framework and making improvements to the QA Test Suite. Code performance improvements included development of advanced linear and nonlinear solvers as well as design of flexible smoothing algorithms for capillary pressure functions. Process modeling advancements included the addition of flexible thermal conductivity function definitions and refinement of multi-continuum reactive transport to support Sandia’s participation in DECOVALEX

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

PFLOTRAN Development FY2021

The Spent Fuel & Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for valuating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2021 advances of the PFLOTRAN Development group of the SFWST Campaign. The mission of this group is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of generic disposal concepts. In FY 2021, development proceeded along three main thrusts: software infrastructure, code performance, and process model advancement. Software infrastructure improvements included implementing an Agile software development framework and making improvements to the QA Test Suite. Code performance improvements included development of advanced linear and nonlinear solvers as well as design of flexible smoothing algorithms for capillary pressure functions. Process modeling advancements included the addition of flexible thermal conductivity function definitions and refinement of multi-continuum reactive transport to support Sandia’s participation in DECOVALEX. This report fulfills the GDSA PFLOTRAN Development Work Package Level 3 Milestone – PFLOTRAN Development, FY2021, M3SF-21SN010304072.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Broadband Heating Rate Profile Project (BBHRP) - SGP 1bbhrpripbe1mcfarlane

The objective of the ARM Broadband Heating Rate Profile (BBHRP) Project is to provide a structure for the comprehensive assessment of our ability to model atmospheric radiative transfer for all conditions. Required inputs to BBHRP include surface albedo and profiles of atmospheric state (temperature, humidity), gas concentrations, aerosol properties, and cloud properties. In the past year, the Radiatively Important Parameters Best Estimate (RIPBE) VAP was developed to combine all of the input properties needed for BBHRP into a single gridded input file. Additionally, an interface between the RIPBE input file and the RRTM was developed using the new ARM integrated software development environment (ISDE) and effort was put into developing quality control (qc) flags and provenance information on the BBHRP output files so that analysis of the output would be more straightforward. This new version of BBHRP, sgp1bbhrpripbeC1.c1, uses the RIPBE files as input to RRTM, and calculates broadband SW and LW fluxes and heating rates at 1-min resolution using the independent column approximation. The vertical resolution is 45 m in the lower and middle troposphere to match the input cloud properties, but is at coarser resolution in the upper atmosphere. Unlike previous versions, the vertical grid is the same for both clear-sky and cloudy-sky calculations.

1bbhrpripbe1mcfarlane↗

Broadband Heating Rate Profile Project (BBHRP) - SGP ripbe1mcfarlane

The objective of the ARM Broadband Heating Rate Profile (BBHRP) Project is to provide a structure for the comprehensive assessment of our ability to model atmospheric radiative transfer for all conditions. Required inputs to BBHRP include surface albedo and profiles of atmospheric state (temperature, humidity), gas concentrations, aerosol properties, and cloud properties. In the past year, the Radiatively Important Parameters Best Estimate (RIPBE) VAP was developed to combine all of the input properties needed for BBHRP into a single gridded input file. Additionally, an interface between the RIPBE input file and the RRTM was developed using the new ARM integrated software development environment (ISDE) and effort was put into developing quality control (qc) flags and provenance information on the BBHRP output files so that analysis of the output would be more straightforward. This new version of BBHRP, sgp1bbhrpripbeC1.c1, uses the RIPBE files as input to RRTM, and calculates broadband SW and LW fluxes and heating rates at 1-min resolution using the independent column approximation. The vertical resolution is 45 m in the lower and middle troposphere to match the input cloud properties, but is at coarser resolution in the upper atmosphere. Unlike previous versions, the vertical grid is the same for both clear-sky and cloudy-sky calculations.

54 ENVIRONMENTAL SCIENCES↗

Broadband Heating Rate Profile Project (BBHRP) - SGP ripbe370mcfarlane

The objective of the ARM Broadband Heating Rate Profile (BBHRP) Project is to provide a structure for the comprehensive assessment of our ability to model atmospheric radiative transfer for all conditions. Required inputs to BBHRP include surface albedo and profiles of atmospheric state (temperature, humidity), gas concentrations, aerosol properties, and cloud properties. In the past year, the Radiatively Important Parameters Best Estimate (RIPBE) VAP was developed to combine all of the input properties needed for BBHRP into a single gridded input file. Additionally, an interface between the RIPBE input file and the RRTM was developed using the new ARM integrated software development environment (ISDE) and effort was put into developing quality control (qc) flags and provenance information on the BBHRP output files so that analysis of the output would be more straightforward. This new version of BBHRP, sgp1bbhrpripbeC1.c1, uses the RIPBE files as input to RRTM, and calculates broadband SW and LW fluxes and heating rates at 1-min resolution using the independent column approximation. The vertical resolution is 45 m in the lower and middle troposphere to match the input cloud properties, but is at coarser resolution in the upper atmosphere. Unlike previous versions, the vertical grid is the same for both clear-sky and cloudy-sky calculations.

54 ENVIRONMENTAL SCIENCES↗

Broadband Heating Rate Profile Project (BBHRP) - SGP 1bbhrpripbe1mcfarlane

The objective of the ARM Broadband Heating Rate Profile (BBHRP) Project is to provide a structure for the comprehensive assessment of our ability to model atmospheric radiative transfer for all conditions. Required inputs to BBHRP include surface albedo and profiles of atmospheric state (temperature, humidity), gas concentrations, aerosol properties, and cloud properties. In the past year, the Radiatively Important Parameters Best Estimate (RIPBE) VAP was developed to combine all of the input properties needed for BBHRP into a single gridded input file. Additionally, an interface between the RIPBE input file and the RRTM was developed using the new ARM integrated software development environment (ISDE) and effort was put into developing quality control (qc) flags and provenance information on the BBHRP output files so that analysis of the output would be more straightforward. This new version of BBHRP, sgp1bbhrpripbeC1.c1, uses the RIPBE files as input to RRTM, and calculates broadband SW and LW fluxes and heating rates at 1-min resolution using the independent column approximation. The vertical resolution is 45 m in the lower and middle troposphere to match the input cloud properties, but is at coarser resolution in the upper atmosphere. Unlike previous versions, the vertical grid is the same for both clear-sky and cloudy-sky calculations.

1bbhrpripbe1mcfarlane↗

Microstructure-Oriented Scientific Analysis of Irradiated Concrete

The inventors are continuing development of this technology expanding a database of concrete irradiation samples. Said software may help the recertification process for nuclear power plants and may find use in characterization of cement infrastructure. UT-Battelle tech transfer will work with the inventors to identify software developers in the nuclear industry that may be interested in further development of this software.

Giorla, Alain B↗

Challenges and Strategies for Testing Automation Practices at Sandia National Laboratories

Sandia National Laboratories is a premier United States national security laboratory which develops science-based technologies in areas such as nuclear deterrence, energy production, and climate change. Computing plays a key role in its diverse missions, and within that environment, Research Software Engineers (RSEs) and other scientific software developers utilize testing automation to ensure quality and maintainability of their work. We conducted a Participatory Action Research study to explore the challenges and strategies for testing automation through the lens of academic literature. Through the experiences collected and comparison with open literature, we identify these challenges in testing automation and then present strategies for mitigation grounded in evidence-based practice and experience reports that other, similar institutions can assess for their automation needs.

97 MATHEMATICS AND COMPUTING↗

The Virtual Environment for Reactor Applications (VERA): Design and architecture

VERA, the Virtual Environment for Reactor Applications, is the system of physics capabilities being developed and deployed by the Consortium for Advanced Simulation of Light Water Reactors (CASL). CASL was established for the modeling and simulation of commercial nuclear reactors. VERA consists of integrating and interfacing software together with a suite of physics components adapted and/or refactored to simulate relevant physical phenomena in a coupled manner. VERA also includes the software development environment and computational infrastructure needed for these components to be effectively used. We describe the architecture of VERA from both software and numerical perspectives, along with the goals and constraints that drove major design decisions, and their implications. We explain why VERA is an environment rather than a framework or toolkit, why these distinctions are relevant (particularly for coupled physics applications), and provide an overview of results that demonstrate the use of VERA tools for a variety of challenging applications within the nuclear industry.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Quantitative Analysis Guidance in Safety Software Validation

Quantitative analysis in software development has been a challenging topic over the years in safety software. While qualitative processes for vigorous safety software verification and validation (V and V) have been provided through standard such as IEEE 1012, quantitative analysis for V and V tasks such as correctness, completeness or accuracy evaluation have not been formally defined. In practice, there are quantitative analyses in terms of using software metrics. Many of these software metrics are useful in analyzing the test results. Some of them are used for providing guidance in code evaluation activities e.g. numbers of line of codes not exceeding certain limits, recursive calls are not allowed, etc. However, few can be used for providing quantitative analysis guidance for the V and V tasks such as completeness evaluation. AREVA Federal Services (AFS) has provided services for many nuclear projects in US. Through compliance with IEEE 1012, AFS V and V processes have provided vigorous qualitative processes ensuring quality level of the software products used in the project meeting the required nuclear software level. In addition, quantitative analysis is developed to provide structured validation framework ensuring 'zero defect' in the software products. This paper describes some aspects of the quantitative approaches using a sample safety application. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Increasing Software Testing Coverage and Portability with Spack

Adequate testing coverage is critical for successful scientific software development. For numerically intensive codes, the test matrix should cover a variety of machines, compilers, third-party library dependencies, as well as possible other features such as memory testing, parallelization paradigms, and application options that may be enabled or disabled, as some examples. Such coverage can be a major burden on developers without powerful methods for managing the matrix. Spack is a great tool developed by Lawrence Livermore National Lab for managing software on a Unix-based system and in addition to this, we are leveraging Spack to simplify application testing development and management. Here we demonstrate exploiting many of Spack's features to orchestrate the test coverage for the Nalu-Wind application we are developing under the Exascale Computing Project. By using Spack underneath our testing infrastructure, we have increased our testing coverage, portability, robustness, and software quality. While we use our Nalu-Wind application as an example, the benefits of exploiting Spack for application testing can be had for other applications as well.

97 MATHEMATICS AND COMPUTING↗

EXAGRAPH: Graph and combinatorial methods for enabling exascale applications

Combinatorial algorithms in general and graph algorithms in particular play a critical enabling role in numerous scientific applications. However, the irregular memory access nature of these algorithms makes them one of the hardest algorithmic kernels to implement on parallel systems. With tens of billions of hardware threads and deep memory hierarchies, the exascale computing systems in particular pose extreme challenges in scaling graph algorithms. The codesign center on combinatorial algorithms, ExaGraph, was established to design and develop methods and techniques for efficient implementation of key combinatorial (graph) algorithms chosen from a diverse set of exascale applications. Algebraic and combinatorial methods have a complementary role in the advancement of computational science and engineering, including playing an enabling role on each other. In this paper, we survey the algorithmic and software development activities performed under the auspices of ExaGraph from both a combinatorial and an algebraic perspective. In particular, we detail our recent efforts in porting the algorithms to manycore accelerator (GPU) architectures. We also provide a brief survey of the applications that have benefited from the scalable implementations of different combinatorial algorithms to enable scientific discovery at scale. We believe that several applications will benefit from the algorithmic and software tools developed by the ExaGraph team.

97 MATHEMATICS AND COMPUTING↗