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OpenEIS. Developer Guide

The Department of Energy’s (DOE’s) Building Technologies Office (BTO) is supporting the development of an open-source software tool for analyzing building energy and operational data: OpenEIS (open energy information system). This tool addresses the problems of both owners of building data and developers of tools to analyze this data. Building owners and managers have data but lack the tools to analyze it while tool developers lack data in a common format to ease development of reusable data analysis tools. This document is intended for developers of applications and explains the mechanisms for building analysis applications, accessing data, and displaying data using a visualization from the included library. A brief introduction to the visualizations can be used as a jumping off point for developers familiar with JavaScript to produce their own. Several example applications are included which can be used along with this document to implement algorithms for performing energy data analysis.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Improving Translation Models for Predicting the Energy Yield of Photovoltaic Power Systems. Cooperative Research and Development Final Report, CRADA Number CRD-13-526

The project under this CRADA will analyze field data of various flat-plate and concentrator module technologies and cell measurements at the laboratory level. The field data will consist of current versus voltage data collected over many years on a latitude tilt test bed for Si, CdTe, amorphous silicon, and CIGS technologies. The concentrator data will be for mirror- and lens-based module designs using multijunction cells. The laboratory data will come from new measurements of cell performance with systematic variation of irradiance, temperature and spectral composition. These measurements will be labor-intensive and the aim will be to cover the widest possible parameter space for as many different PV samples as possible. The data analysis will require software tools to be developed. These tools will be customized for use with the specific NREL datasets and will be unsuitable for commercial release. The tools will be used to evaluate different translation equations against NREL outdoor datasets.

14 SOLAR ENERGY↗

Ocean Thermal Extractable Energy Visualization

The Ocean Thermal Extractable Energy Visualization (OTEEV) project focuses on assessing the Maximum Practicably Extractable Energy (MPEE) from the world’s ocean thermal resources. MPEE is defined as being sustainable and technically feasible, given today’s state-of-the-art ocean energy technology. Under this project the OTEEV team developed a comprehensive Geospatial Information System (GIS) dataset and software tool, and used the tool to provide a meaningful assessment of MPEE from the global and domestic U.S. ocean thermal resources.

16 TIDAL AND WAVE POWER↗

Microgrid Design Toolkit (MDT) Technical Documentation and Component Summaries

The Microgrid Design Toolkit (MDT) is a decision support software tool for microgrid designers to use during the microgrid design process. The models that support the two main capabilities in MDT are described. The first capability, the Microgrid Sizing Capability (MSC), is used to determine the size and composition of a new microgrid in the early stages of the design process. MSC is a mixed-integer linear program that is focused on developing a microgrid that is economically viable when connected to the grid. The second capability is focused on refining a microgrid design for operation in islanded mode. This second capability relies on two models: the Technology Management Optimization (TMO) model and Performance Reliability Model (PRM). TMO uses a genetic algorithm to create and refine a collection of candidate microgrid designs. It uses PRM, a simulation based reliability model, to assess the performance of these designs. TMO produces a collection of microgrid designs that perform well with respect to one or more performance metrics.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Framework Development Supporting the Safety Portal

In a collaborating scientific research arena it is important to have an environment where analysts have access to a shared repository of information, documents, and software tools, and be able to accurately maintain and track historical changes in models. The new Safety Portal cloud-based environment will be accessible remotely from anywhere regardless of computing platforms given that the platform has available Internet access and proper browser capabilities. Information stored at this environment would be restricted based on user assigned credentials. This report discusses current development of a cloud-based web portal for PRA tools.

97 MATHEMATICS AND COMPUTING↗

RVA. 3-D Visualization and Analysis Software to Support Management of Oil and Gas Resources

A free software application, RVA, has been developed as a plugin to the US DOE-funded ParaView visualization package, to provide support in the visualization and analysis of complex reservoirs being managed using multi-fluid EOR techniques. RVA, for Reservoir Visualization and Analysis, was developed as an open-source plugin to the 64 bit Windows version of ParaView 3.14. RVA was developed at the University of Illinois at Urbana-Champaign, with contributions from the Illinois State Geological Survey, Department of Computer Science and National Center for Supercomputing Applications. RVA was designed to utilize and enhance the state-of-the-art visualization capabilities within ParaView, readily allowing joint visualization of geologic framework and reservoir fluid simulation model results. Particular emphasis was placed on enabling visualization and analysis of simulation results highlighting multiple fluid phases, multiple properties for each fluid phase (including flow lines), multiple geologic models and multiple time steps. Additional advanced functionality was provided through the development of custom code to implement data mining capabilities. The built-in functionality of ParaView provides the capacity to process and visualize data sets ranging from small models on local desktop systems to extremely large models created and stored on remote supercomputers. The RVA plugin that we developed and the associated User Manual provide improved functionality through new software tools, and instruction in the use of ParaView-RVA, targeted to petroleum engineers and geologists in industry and research. The RVA web site (http://rva.cs.illinois.edu) provides an overview of functions, and the development web site (https://github.com/shaffer1/RVA) provides ready access to the source code, compiled binaries, user manual, and a suite of demonstration data sets. Key functionality has been included to support a range of reservoirs visualization and analysis needs, including: sophisticated connectivity analysis, cross sections through simulation results between selected wells, simplified volumetric calculations, global vertical exaggeration adjustments, ingestion of UTChem simulation results, ingestion of Isatis geostatistical framework models, interrogation of joint geologic and reservoir modeling results, joint visualization and analysis of well history files, location-targeted visualization, advanced correlation analysis, visualization of flow paths, and creation of static images and animations highlighting targeted reservoir features.

97 MATHEMATICS AND COMPUTING↗

NARAC Dispersion Model Product Integration With RadResponder

Work on enhanced cooperation and interoperability of Nuclear Incident Response Teams (NIRT) is a joint effort between DHS/FEMA, DOE/NNSA and EPA. One such effort was the integration between the RadResponder Network, a resource sponsored by FEMA for the management of radiological data during an emergency, and the National Atmospheric Advisory Center (NARAC), a DOE/NNSA modeling resource whose predictions are used to aid radiological emergency preparedness and response. Working together under a FEMA-sponsored project these two radiological response assets developed a capability to read and display plume model prediction results from the NARAC computer system in the RadResponder software tool. As a result of this effort, RadResponder users have been provided with NARAC modeling predictions of contamination areas, radiological dose levels, and protective action areas (e.g., areas warranting worker protection or sheltering/evacuation) to help guide protective action decisions and field monitoring surveys, and gain key situation awareness following a radiological/nuclear accident or incident (e.g., nuclear power plant accident, radiological dispersal device incident, or improvised nuclear detonation incident). This document describes the details of this integration effort.

54 ENVIRONMENTAL SCIENCES↗

Final Project Report: Data Locality Enhancement of Dynamic Simulations for Exascale Computing

The goal of this project is to develop a set of techniques and software tools to enhance the matching between memory accesses in dynamic simulations and the prominent features of modern and future manycore systems, alleviating the memory performance issues for exascale computing. In the first three years, the PI and his group have achieves some significant progress towards the goal, producing a set of novel techniques for improving the memory performance and data locality in manycore systems, yielding 18 conference and workshop papers and 4 journal papers and graduating 6 Ph.Ds. This report summarizes the research results of this project through that period.

97 MATHEMATICS AND COMPUTING↗

Validation of a FAST Model of the SWAY Prototype Floating Wind Turbine

As part of a collaboration of the National Renewable Energy Laboratory (NREL) and SWAY AS, NREL installed scientific wind, wave, and motion measurement equipment on the spar-type 1/6.5th-scale prototype SWAY floating offshore wind system. The equipment enhanced SWAY's data collection and allowed SWAY to verify the concept and NREL to validate a FAST model of the SWAY design in an open-water condition. Nanyang Technological University (NTU), in collaboration with NREL, assisted with the validation. This final report gives an overview of the SWAY prototype and NREL and NTU's efforts to validate a model of the system. The report provides a summary of the different software tools used in the study, the modeling strategies, and the development of a FAST model of the SWAY prototype wind turbine, including justification of the modeling assumptions. Because of uncertainty in system parameters and modeling assumptions due to the complexity of the design, several system properties were tuned to better represent the system and improve the accuracy of the simulations. Calibration was performed using data from a static equilibrium test and free-decay tests.

17 WIND ENERGY↗

“Exploring High Energy Interactions with CMS at the LHC”

This High Energy Physics research project achieved its goal of exploring high-energy interactions with 7, 8 and 13 TeV data accumulated by CMS at the Energy Frontier. For the original hadron calorimeter (HCAL) and for its upgrade during Long Shutdown 1 (LS1), the PI helped propose and implement the upgrading the phototubes, new electronics, and fast timing of the hadronic forward (HF) and hadronic outer (HO) calorimeters of CMS, projects which he had forcefully advocated since the inception of CMS. The PI and his colleagues Prof. J. Rohlf and chief electronics engineer E. Hazen, his post-docs A. Heister and S. Girgis, and his graduate students (P. Lawson and D. Arcaro) contributed software tools used in perfecting of μTCA and Advanced Mezzanine Card (AMC13) electronics, the PC board that provides clock, timing and DAQ service for HCAL (and now many other subdetectors and central systems in the upgraded CMS detector). This Task reaped the benefits of these hardware contributions 1) to hermiticity for missing energy searches, and 2) to forward tagging jets for Vector Boson Fusion processes by analyzing and publishing early data, including that for the Higgs discovery and for exotic and supersymmetric searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Moving Toward an Optimal and Automated Geospatial Network for CCUS Infrastructure

Modifications in the global climate are being driven by the anthropogenic release of greenhouse gases (GHG) including carbon dioxide (CO 2 ) (Middleton et al. 2014). CO 2 emissions have, for example, been directly linked to an increase in total global temperature (Seneviratne et al. 2016). Strategies that limit CO 2 emissions—like CO 2 capture, utilization, and storage (CCUS) technology—can greatly reduce emissions by capturing CO 2 before it is released to the atmosphere. However, to date CCUS technology has not been developed at a large commercial scale despite several promising high profile demonstration projects (Middleton et al. 2015). Current CCUS research has often focused on capturing CO 2 emissions from coal-fired power plants, but recent research at Los Alamos National Laboratory (LANL) suggests focusing CCUS CO 2 capture research upon industrial sources might better encourage CCUS deployment. To further promote industrial CCUS deployment, this project builds off current LANL research by continuing the development of a software tool called SimCCS, which estimates a regional system of transport to inject CO 2 into sedimentary basins. The goal of SimCCS, which was first developed by Middleton and Bielicki (2009), is to output an automated and optimal geospatial industrial CCUS pipeline that accounts for industrial source and sink locations by estimating a Delaunay triangle network which also minimizes topographic and social costs (Middleton and Bielicki 2009). Current development of SimCCS is focused on creating a new version that accounts for spatial arrangements that were not available in the previous version. This project specifically addresses the issue of non-unique Delaunay triangles by adding additional triangles to the network, which can affect how the CCUS network is calculated.

54 ENVIRONMENTAL SCIENCES↗

Automated metadata--final project report

This report summarizes the work of the Automated Metadata, Provenance Cataloging, and Navigable Interfaces: Ensuring the Usefulness of Extreme-Scale Data Project (MPO Project) funded by the United States Department of Energy (DOE), Offices of Advanced Scientific Computing Research and Fusion Energy Sciences. Initially funded for three years starting in 2012, it was extended for 6 months with additional funding. The project was a collaboration between scientists at General Atomics, Lawrence Berkley National Laboratory (LBNL), and Massachusetts Institute of Technology (MIT). The group leveraged existing computer science technology where possible, and extended or created new capabilities where required. The MPO project was able to successfully create a suite of software tools that can be used by a scientific community to automatically document their scientific workflows. These tools were integrated into workflows for fusion energy and climate research illustrating the general applicability of the project’s toolkit. Feedback was very positive on the project’s toolkit and the value of such automatic workflow documentation to the scientific endeavor.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

LANL Summer 2016 Report

The Monte Carlo N-Particle (MCNP) transport code developed at Los Alamos National Laboratory (LANL) utilizes nuclear cross-section data in a compact ENDF (ACE) format. The accuracy of MCNP calculations depends on the accuracy of nuclear ACE data tables, which depends on the accuracy of the original ENDF files. There are some noticeable differences in ENDF files from one generation to the next, even among the more common fissile materials. As the next generation of ENDF files is being prepared, several software tools were developed to simulate a large number of benchmarks in MCNP (over 1000), collect data from these simulations, and visually represent the results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Turbine Aeration Design Software for Mitigating Adverse Environmental Impacts Resulting From Conventional Hydropower Turbines

Conventional hydropower turbine aeration test-bed for computational routines and software tools for improving environmental mitigation technologies for conventional hydropower systems. In achieving this goal, we have partnered with Alstom, a global leader in energy technology development and United States power generation, with additional funding from the Initiative for Renewable Energy and the Environment (IREE) and the College of Science and Engineering (CSE) at the UMN

13 HYDRO ENERGY↗

Assessment of SFR Wire Wrap Simulation Uncertainties

Predictive modeling and simulation of nuclear reactor performance and fuel are challenging due to the large number of coupled physical phenomena that must be addressed. Models that will be used for design or operational decisions must be analyzed for uncertainty to ascertain impacts to safety or performance. Rigorous, structured uncertainty analyses are performed by characterizing the model’s input uncertainties and then propagating the uncertainties through the model to estimate output uncertainty. This project is part of the ongoing effort to assess modeling uncertainty in Nek5000 simulations of flow configurations relevant to the advanced reactor applications of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. Three geometries are under investigation in these preliminary assessments: a 3-D pipe, a 3-D 7-pin bundle, and a single pin from the Thermal-Hydraulic Out-of-Reactor Safety (THORS) facility. Initial efforts have focused on gaining an understanding of Nek5000 modeling options and integrating Nek5000 with Dakota. These tasks are being accomplished by demonstrating the use of Dakota to assess parametric uncertainties in a simple pipe flow problem. This problem is used to optimize performance of the uncertainty quantification strategy and to estimate computational requirements for assessments of complex geometries. A sensitivity analysis to three turbulent models was conducted for a turbulent flow in a single wire wrapped pin (THOR) geometry. Section 2 briefly describes the software tools used in this study and provides appropriate references. Section 3 presents the coupling interface between Dakota and a computational fluid dynamic (CFD) code (Nek5000 or STARCCM+), with details on the workflow, the scripts used for setting up the run, and the scripts used for post-processing the output files. In Section 4, the meshing methods used to generate the THORS and 7-pin bundle meshes are explained. Sections 5, 6 and 7 present numerical results for the 3-D pipe, the single pin THORS mesh, and the 7-pin bundle mesh, respectively.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

ALE3D: An Arbitrary Lagrangian-Eulerian Multi-Physics Code

ALE3D is a multi-physics numerical simulation software tool utilizing arbitrary-Lagrangian- Eulerian (ALE) techniques. The code is written to address both two-dimensional (2D plane and axisymmetric) and three-dimensional (3D) physics and engineering problems using a hybrid finite element and finite volume formulation to model fluid and elastic-plastic response of materials on an unstructured grid. As shown in Figure 1, ALE3D is a single code that integrates many physical phenomena.

42 ENGINEERING↗

Code Verification Capabilities and Assessments in Support of ASC V&V Level 2 Milestone #6035

This document provides a summary of the code verification activities supporting the FY17 Level 2 V&V milestone entitled “Deliver a Capability for V&V Assessments of Code Implementations of Physics Models and Numerical Algorithms in Support of Future Predictive Capability Framework Pegposts.” The physics validation activities supporting this milestone are documented separately. The objectives of this portion of the milestone are: 1) Develop software tools to support code verification analysis; 2) Document standard definitions of code verification test problems; and 3) Perform code verification assessments (focusing on error behavior of algorithms). This report and a set of additional standalone documents serve as the compilation of results demonstrating accomplishment of these objectives.

97 MATHEMATICS AND COMPUTING↗

Scientific Computation Application Partnerships in Materials and Chemical Sciences, Charge Transfer and Charge Transport in Photoactivated Systems, Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite

Charge transfer and charge transport in photoactivated systems are fundamental processes that underlie solar energy capture, solar energy conversion, and photoactivated catalysis, both organometallic and enzymatic. We developed methods, algorithms, and software tools needed for reliable treatment of the underlying physics for charge transfer and charge transport, an undertaking with broad applicability to the goals of the fundamental-interaction component of the Department of Energy Office of Basic Energy Sciences and the exascale initiative of the Office of Advanced Scientific Computing Research.

14 SOLAR ENERGY↗