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DOE OSTI2015

ASC-ATDM Performance Portability Requirements for 2015-2019

This report outlines the research, development, and support requirements for the Advanced Simulation and Computing (ASC ) Advanced Technology, Development, and Mitigation (ATDM) Performance Portability (a.k.a., Kokkos) project for 2015 - 2019 . The research and development (R&D) goal for Kokkos (v2) has been to create and demonstrate a thread - parallel programming model a nd standard C++ library - based implementation that enables performance portability across diverse manycore architectures such as multicore CPU, Intel Xeon Phi, and NVIDIA Kepler GPU. This R&D goal has been achieved for algorithms that use data parallel pat terns including parallel - for, parallel - reduce, and parallel - scan. Current R&D is focusing on hierarchical parallel patterns such as a directed acyclic graph (DAG) of asynchronous tasks where each task contain s nested data parallel algorithms. This five y ear plan includes R&D required to f ully and performance portably exploit thread parallelism across current and anticipated next generation platforms (NGP). The Kokkos library is being evaluated by many projects exploring algorithm s and code design for NGP. Some production libraries and applications such as Trilinos and LAMMPS have already committed to Kokkos as their foundation for manycore parallelism an d performance portability. These five year requirements includes support required for current and antic ipated ASC projects to be effective and productive in their use of Kokkos on NGP. The greatest risk to the success of Kokkos and ASC projects relying upon Kokkos is a lack of staffing resources to support Kokkos to the degree needed by these ASC projects. This support includes up - to - date tutorials, documentation, multi - platform (hardware and software stack) testing, minor feature enhancements, thread - scalable algorithm consulting, and managing collaborative R&D.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

An Update on Improvements to NiCE Support for RELAP-7

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is a framework that facilitates the development of applications that rely on finite-element analysis to solve a coupled, nonlinear system of partial differential equations. RELAP-7 represents an update to the venerable RELAP-5 simulator that is built upon this framework and attempts to model the balance-of-plant concerns in a full nuclear plant. This report details the continued support and integration of RELAP-7 and the NEAMS Integrated Computational Environment (NiCE). RELAP-7 is fully supported by the NiCE due to on-going work to tightly integrate NiCE with the MOOSE framework, and subsequently the applications built upon it. NiCE development throughout the first quarter of FY15 has focused on improvements, bug fixes, and feature additions to existing MOOSE-based application support. Specifically, this report will focus on improvements to the NiCE MOOSE Model Builder, the MOOSE application job launcher, and the 3D Nuclear Plant Viewer. This report also includes a comprehensive tutorial that guides RELAP-7 users through the basic NiCE workflow: from input generation and 3D Plant modeling, to massively parallel job launch and post-simulation data visualization.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Application Note: Power Grid Modeling With Xyce™

This application note describes how to model steady-state power flows and transient events in electric power grids with the SPICE-compatible Xyce™ Parallel Electronic Simulator developed at Sandia National Labs. This application notes provides a brief tutorial on the basic devices (branches, bus shunts, transformers and generators) found in power grids. The focus is on the features supported and assumptions made by the Xyce models for power grid elements. It then provides a detailed explanation, including working Xyce netlists, for simulating some simple power grid examples such as the IEEE 14-bus test case.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2014

Xyce TM Parallel Electronic Simulator Reference Guide, Version 6.1

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

42 ENGINEERING↗

DOE OSTI2014

Introduction to Reading and Visualizing ARM Data

Atmospheric Radiation Measurement (ARM) Program standard data format is NetCDF 3 (Network Common Data Form). The object of this tutorial is to provide a basic introduction to NetCDF with an emphasis on aspects of the ARM application of NetCDF. The goal is to provide basic instructions for reading and visualizing ARM NetCDF data with the expectation that these examples can then be applied to more complex applications.

Mather, James↗

DOE OSTI2015

Xyce Parallel Electronic Simulator Reference Guide Version 6.4

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide [1] . Trademarks The information herein is subject to change without notice. Copyright c 2002-2015 Sandia Corporation. All rights reserved. Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Portions of the Xyce TM code are: Copyright c 2002, The Regents of the University of California. Produced at the Lawrence Livermore National Laboratory. Written by Alan Hindmarsh, Allan Taylor, Radu Serban. UCRL-CODE-2002-59 All rights reserved. Orcad, Orcad Capture, PSpice and Probe are registered trademarks of Cadence Design Systems, Inc. Microsoft, Windows and Windows 7 are registered trademarks of Microsoft Corporation. Medici, DaVinci and Taurus are registered trademarks of Synopsys Corporation. Amtec and TecPlot are trademarks of Amtec Engineering, Inc. Xyce 's expression library is based on that inside Spice 3F5 developed by the EECS Department at the University of California. The EKV3 MOSFET model was developed by the EKV Team of the Electronics Laboratory-TUC of the Technical University of Crete. All other trademarks are property of their respective owners. Contacts Bug Reports (Sandia only) http://joseki.sandia.gov/bugzilla http://charleston.sandia.gov/bugzilla World Wide Web http://xyce.sandia.gov http://charleston.sandia.gov/xyce (Sandia only) Email xyce@sandia.gov (outside Sandia) xyce-sandia@sandia.gov (Sandia only)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Organization of the 16th Advanced Accelerator Concepts (AAC) Workshop by Stanford University

Essentially all we know today and will learn in the future about the fundamental nature of matter is derived from probing it with directed beams of particles such as electrons, protons, neutrons, heavy ions, and photons. The resulting ability to “see” the building blocks of matter has had an immense impact on society and our standard of living. Over the last century, particle accelerators have changed the way we look at nature and the universe we live in and have become an integral part of the Nation’s technical infrastructure. Today, particle accelerators are essential tools of modern science and technology. The cost and capabilities of accelerators would be greatly enhanced by breakthroughs in acceleration methods and technology. For the last 32 years, the Advanced Accelerator Concepts (AAC) Workshop has acted as the focal point for discussion and development of the most promising acceleration physics and technology. It is a particularly effective forum where the discussion is leveraged and promoted by the unique and demanding feature of the AAC Workshop: the working group structure, in which participants are asked to consider their contributions in terms of even larger problems to be solved. The 16th Advanced Accelerator Concepts (AAC2014) Workshop was organized by Stanford University from July 13 - 18, 2014 at the Dolce Hays Mansion in San Jose, California. The conference had a record 282 attendees including 62 students. Attendees came from 11 countries representing 66 different institutions. The workshop format consisted of plenary sessions in the morning with topical leaders from around the world presenting the latest breakthroughs to the entire workshop. In the late morning and afternoons attendees broke out into eight different working groups for more detailed presentations and discussions that were summarized on the final day of the workshop. In addition, there were student tutorial presentations on two afternoons to provide in depth education and training for the next generation of accelerator scientists. This is the final technical report on the organization and outcome of AAC2014.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

Nuclear Energy Infrastructure Database Description and User’s Manual

In 2014, the Deputy Assistant Secretary for Science and Technology Innovation initiated the Nuclear Energy (NE)–Infrastructure Management Project by tasking the Nuclear Science User Facilities, formerly the Advanced Test Reactor National Scientific User Facility, to create a searchable and interactive database of all pertinent NE-supported and -related infrastructure. This database, known as the Nuclear Energy Infrastructure Database (NEID), is used for analyses to establish needs, redundancies, efficiencies, distributions, etc., to best understand the utility of NE’s infrastructure and inform the content of infrastructure calls. The Nuclear Science User Facilities developed the database by utilizing data and policy direction from a variety of reports from the U.S. Department of Energy, the National Research Council, the International Atomic Energy Agency, and various other federal and civilian resources. The NEID currently contains data on 802 research and development instruments housed in 377 facilities at 84 institutions in the United States and abroad. The effort to maintain and expand the database is ongoing. Detailed information on many facilities must be gathered from associated institutions and added to complete the database. The data must be validated and kept current to capture facility and instrumentation status as well as to cover new acquisitions and retirements. This document provides a short tutorial on the navigation of the NEID web portal at NSUF-Infrastructure.INL.gov.

42 ENGINEERING↗

DOE OSTI2016

Stream Classification Tool User Manual: For Use in Applications in Hydropower-Related Evironmental Mitigation

Stream classifications are an inventory of different types of streams. Classifications help us explore similarities and differences among different types of streams, make inferences regarding stream ecosystem behavior, and communicate the complexities of ecosystems. We developed a nested, layered, and spatially contiguous stream classification to characterize the biophysical settings of stream reaches within the Eastern United States (~ 900,000 reaches). The classification is composed of five natural characteristics (hydrology, temperature, size, confinement, and substrate) along with several disturbance regime layers, and each was selected because of their relevance to hydropower mitigation. We developed the classification at the stream reach level using the National Hydrography Dataset Plus Version 1 (1:100k scale). The stream classification is useful to environmental mitigation for hydropower dams in multiple ways. First, it creates efficiency in the regulatory process by creating an objective and data-rich means to address meaningful mitigation actions. Secondly, the SCT addresses data gaps as it quickly provides an inventory of hydrology, temperature, morphology, and ecological communities for the immediate project area, but also surrounding streams. This includes identifying potential reference streams as those that are proximate to the hydropower facility and fall within the same class. These streams can potentially be used to identify ideal environmental conditions or identify desired ecological communities. In doing so, the stream provides some context for how streams may function, respond to dam regulation, and an overview of specific mitigation needs. Herein, we describe the methodology in developing each stream classification layer and provide a tutorial to guide applications of the classification (and associated data) in regulatory settings, such as hydropower (re)licensing.

13 HYDRO ENERGY↗

DOE OSTI2015

Enhancements to the TOUGH2 Simulator as Implemented in iTOUGH2

iTOUGH2 is a program for parameter estimation, sensitivity analysis, and uncertainty propagation analysis. It is based on the TOUGH2 simulator for non-isothermal multiphase, multicomponent flow and transport in fractured and porous media [Pruess, 1987, 1991, 2005, 2011; Falta et al., 1995; Pruess et al., 1999, 2002, 2012; Doughty, 2013]. The core of iTOUGH2 contains slightly modified versions of TOUGH2 modules. Most code modifications are editorial and do not affect the simulation results. As a result, standard TOUGH2 input files can be used in iTOUGH2, and identical results are obtained if iTOUGH2 is run in forward mode. However, a number of modifications have been made as described in this report. They enhance the functionality, flexibilitu, and eas-of-use of the forward simulator. This report complements the reports iTOUGH2 User's Guide, iTOUGH2 Command Referecne, and the collection of tutorial examples in iTOUGH2 Sample Problems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

ORIGAMI Automator Primer. Automated ORIGEN Source Terms and Spent Fuel Storage Pool Analysis

Source terms and spent nuclear fuel (SNF) storage pool decay heat load analyses for operating nuclear power plants require a large number of Oak Ridge Isotope Generation and Depletion (ORIGEN) calculations. SNF source term calculations also require a significant amount of bookkeeping to track quantities such as core and assembly operating histories, spent fuel pool (SFP) residence times, heavy metal masses, and enrichments. The ORIGEN Assembly Isotopics (ORIGAMI) module in the SCALE code system provides a simple scheme for entering these data. However, given the large scope of the analysis, extensive scripting is necessary to convert formats and process data to create thousands of ORIGAMI input files (one per assembly) and to process the results into formats readily usable by follow-on analysis tools. This primer describes a project within the SCALE Fulcrum graphical user interface (GUI) called ORIGAMI Automator that was developed to automate the scripting and bookkeeping in large-scale source term analyses. The ORIGAMI Automator enables the analyst to (1) easily create, view, and edit the reactor site and assembly information, (2) automatically create and run ORIGAMI inputs, and (3) analyze the results from ORIGAMI. ORIGAMI Automator uses the standard ORIGEN binary concentrations files produced by ORIGAMI, with concentrations available at all time points in each assembly’s life. The GUI plots results such as mass, concentration, activity, and decay heat using a powerful new ORIGEN Post-Processing Utility for SCALE (OPUS) GUI component. This document includes a description and user guide for the GUI, a step-by-step tutorial for a simplified scenario, and appendices that document the file structures used.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Xyce™ Parallel Electronic Simulator Reference Guide, Version 6.5

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users’ Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users’ Guide. The information herein is subject to change without notice. Copyright © 2002-2016 Sandia Corporation. All rights reserved.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Xyce Parallel Electronic Simulator Reference Guide Version 6.6.

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide [1] . The information herein is subject to change without notice. Copyright c 2002-2016 Sandia Corporation. All rights reserved. Acknowledgements The BSIM Group at the University of California, Berkeley developed the BSIM3, BSIM4, BSIM6, BSIM-CMG and BSIM-SOI models. The BSIM3 is Copyright c 1999, Regents of the University of California. The BSIM4 is Copyright c 2006, Regents of the University of California. The BSIM6 is Copyright c 2015, Regents of the University of California. The BSIM-CMG is Copyright c 2012 and 2016, Regents of the University of California. The BSIM-SOI is Copyright c 1990, Regents of the University of California. All rights reserved. The Mextram model has been developed by NXP Semiconductors until 2007, Delft University of Technology from 2007 to 2014, and Auburn University since April 2015. Copyrights c of Mextram are with Delft University of Technology, NXP Semiconductors and Auburn University. The MIT VS Model Research Group developed the MIT Virtual Source (MVS) model. Copyright c 2013 Massachusetts Institute of Technology (MIT). The EKV3 MOSFET model was developed by the EKV Team of the Electronics Laboratory-TUC of the Technical University of Crete. Trademarks Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Orcad, Orcad Capture, PSpice and Probe are registered trademarks of Cadence Design Systems, Inc. Microsoft, Windows and Windows 7 are registered trademarks of Microsoft Corporation. Medici, DaVinci and Taurus are registered trademarks of Synopsys Corporation. Amtec and TecPlot are trademarks of Amtec Engineering, Inc. All other trademarks are property of their respective owners. Contacts World Wide Web http://xyce.sandia.gov https://info.sandia.gov/xyce (Sandia only) Email xyce@sandia.gov (outside Sandia) xyce-sandia@sandia.gov (Sandia only) Bug Reports (Sandia only) http://joseki-vm.sandia.gov/bugzilla http://morannon.sandia.gov/bugzilla

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

Annotations on the virtual element method for second-order elliptic problems

This document contains working annotations on the Virtual Element Method (VEM) for the approximate solution of diffusion problems with variable coefficients. To read this document you are assumed to have familiarity with concepts from the numerical discretization of Partial Differential Equations (PDEs) and, in particular, the Finite Element Method (FEM). This document is not an introduction to the FEM, for which many textbooks (also free on the internet) are available. Eventually, this document is intended to evolve into a tutorial introduction to the VEM (but this is really a long-term goal).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Introduction to Shock Waves and Shock Wave Research

M-9 and a number of other organizations at LANL and elsewhere study materials in dynamic processes. Often, this is described as “shock wave research,” but in reality is broader than is implied by that term. Most of our work is focused on dynamic compression and associated phenomena, but you will find a wide variety of things we do that, while related, are not simple compression of materials, but involve a much richer variety of phenomena. This tutorial will introduce some of the underlying physics involved in this work, some of the more common types of phenomena we study, and common techniques. However, the list will not be exhaustive by any means.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Release Notes for Whisper-1.1

Whisper is a statistical analysis package developed in 2014 to support nuclear criticality safety (NCS) validation [1-3]. It uses the sensitivity profile data for an application as computed by MCNP6 [4-6] along with covariance files [7,8] for the nuclear data to determine a baseline upper-subcritical-limit (USL) for the application. Whisper version 1.0 was first developed and used at LANL in 2014 [3]. During 2015-2016, Whisper was updated to version 1.1 [9] and is to be included with the upcoming release of MCNP6.2. This document describes the Whisper-1.1 package that will be included with the MCNP6.2 release during 2017. Specific details are provided on the computer systems supported, the software quality assurance (SQA) procedures, installation, and testing. This document does not address other important topics, such as the importance of sensitivity-uncertainty (SU) methods to NCS validation, the theory underlying SU methodology, tutorials on the usage of MCNP-Whisper, practical approaches to using SU methodology to support and extend traditional validation, etc. There are over 50 documents included with Whisper-1.1 and available in the MCNP Reference Collection on the MCNP website (mcnp.lanl.gov) that address all of those topics and more. In this document, however, a complete bibliography of relevant MCNP-Whisper references is provided.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Final Technical Report: Quantification of Uncertainty in Extreme Scale Computations (QUEST)

QUEST is a SciDAC Institute comprising Sandia National Laboratories, Los Alamos National Laboratory, University of Southern California, Massachusetts Institute of Technology, University of Texas at Austin, and Duke University. The mission of QUEST is to: (1) develop a broad class of uncertainty quantification (UQ) methods/tools, and (2) provide UQ expertise and software to other SciDAC projects, thereby enabling/guiding their UQ activities. The Duke effort focused on the development of algorithms and utility software for non-intrusive sparse UQ representations, and on participation in the organization of annual workshops and tutorials to disseminate UQ tools to the community, and to gather input in order to adapt approaches to the needs of SciDAC customers. In particular, fundamental developments were made in (a) multiscale stochastic preconditioners, (b) gradient-based approaches to inverse problems, (c) adaptive pseudo-spectral approximations, (d) stochastic limit cycles, and (e) sensitivity analysis tools for noisy systems. In addition, large-scale demonstrations were performed, namely in the context of ocean general circulation models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Xyce Parallel Electronic Simulator Reference Guide Version 6.7.

97 MATHEMATICS AND COMPUTING↗