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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

Planning for Pre-Exascale Platform Environment (Fiscal Year 2015 Level 2 Milestone 5216)

This Plan for ASC Pre-Exascale Platform Environments document constitutes the deliverable for the fiscal year 2015 (FY15) Advanced Simulation and Computing (ASC) Program Level 2 milestone Planning for Pre-Exascale Platform Environment. It acknowledges and quantifies challenges and recognized gaps for moving the ASC Program towards effective use of exascale platforms and recommends strategies to address these gaps. This document also presents an update to the concerns, strategies, and plans presented in the FY08 predecessor document that dealt with the upcoming (at the time) petascale high performance computing (HPC) platforms. With the looming push towards exascale systems, a review of the earlier document was appropriate in light of the myriad architectural choices currently under consideration. The ASC Program believes the platforms to be fielded in the 2020s will be fundamentally different systems that stress ASC’s ability to modify codes to take full advantage of new or unique features. In addition, the scale of components will increase the difficulty of maintaining an errorfree system, thus driving new approaches to resilience and error detection/correction. The code revamps of the past, from serial- to vector-centric code to distributed memory to threaded implementations, will be revisited as codes adapt to a new message passing interface (MPI) plus “x” or more advanced and dynamic programming models based on architectural specifics. Development efforts are already underway in some cases, and more difficult or uncertain aspects of the new architectures will require research and analysis that may inform future directions for program choices. In addition, the potential diversity of system architectures may require parallel if not duplicative efforts to analyze and modify environments, codes, subsystems, libraries, debugging tools, and performance analysis techniques as well as exploring new monitoring methodologies. It is difficult if not impossible to selectively eliminate some of these activities until more information is available through simulations of potential architectures, analysis of systems designs, and informed study of commodity technologies that will be the constituent parts of future platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Assessment Report Sandia National Laboratories Fuel Cycle Technologies Quality Assurance Evaluation of FY15 SNL FCT M2 Milestone Deliverables

Sandia National Laboratories (SNL) Fuel Cycle Technologies (FCT) program activities are conducted in accordance with FCT Quality Assurance Program Document (FCT-QAPD) requirements. The FCT-QAPD interfaces with SNL approved Quality Assurance Program Description (SNL-QAPD) as explained in the Sandia National Laboratories QA Program Interface Document for FCT Activities (Interface Document). This plan describes SNL's FY16 assessment of SNL's FY15 FCT M2 milestone deliverable's compliance with program QA requirements, including SNL R&A requirements. The assessment is intended to confirm that SNL's FY15 milestone deliverables contain the appropriate authenticated review documentation and that there is a copy marked with SNL R&A numbers.

99 GENERAL AND MISCELLANEOUS↗

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

Bioinjection Performance Review for the Building 100 Area and 4.5 Acre Site at the Pinellas County, Florida, Site

This document provides a summary of a review of the performance of bioinjection activities at the Building 100 Area and the 4.5 Acre Site at the Pinellas County, Florida, Site since 2010, determines how best to optimize future injection events, and identifies the approach for the bioinjection event in 2016 at (1) the 4.5 Acre Site and (2) the Essentra property at the Building 100 Area. Because this document describes the next bioinjection event at the 4.5 Acre Site, it also serves as an addendum to the Interim Remedial Action Plan for Emulsified Edible Oil Injection at the 4.5 Acre Site (DOE 2013). In addition, this document revises the injection layout and injection intervals for the Essentra property that were originally described in the Interim Corrective Measure Work Plan for Source and Plume Treatment at the Building 100 Area (DOE 2014), and is a de facto update of that document. Bioinjection consists of injection of emulsified vegetable oil (EVO) and the microorganism Dehalococcoides mccartyi (DHM; formerly known as Dehalococcoides ethenogenes) into the subsurface to enhance biodegradation of trichloroethene (TCE), dichloroethene (DCE), and vinyl chloride (VC). VC is the only contaminant that exceeds its maximum contaminant level (10 micrograms per liter onsite and 1 microgram per liter onsite) on the 4.5 Acre Site and the Essentra property. Bioinjection was conducted at the 4.5 Acre Site in 2010 and 2013. Approximately 49,900 gallons of EVO and DHM were injected at 95 injection points in February 2010, and approximately 22,900 gallons of EVO and DHM were injected at 46 injection points in July 2013. The injection locations are shown on Figure 1. The goal of bioinjection at the 4.5 Acre Site is to decrease contaminant concentrations to maximum contaminant levels along the west and southwest property boundaries (to meet risk–based corrective action requirements) and to minimize the extent of the contaminant plume in the interior of the site. Bioinjection was conducted at the Building 100 Area in 3 phases from October 2014 through November 2015 (Figures 2–4). Approximately 32,850 gallons of EVO and DHM were injected using 62 temporary injection points in the onsite plumes in October and November 2014, 16,500 gallons were injected using 33 temporary injection points in the offsite plumes in February 2015, and 51,000 gallons were injected beneath the building using 8 horizontal wells in November 2015. The goal of bioinjection at the Building 100 Area is to enhance contaminant biodegradation to stabilize or shrink the contaminant plumes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Infrastructure for Multiphysics Software Integration in High Performance Computing-Aided Science and Engineering

The project described in this report constructed and exercised an innovative multiphysics coupling toolkit called the Illinois Rocstar MultiPhysics Application Coupling Toolkit (IMPACT). IMPACT is an open source, flexible, natively parallel infrastructure for coupling multiple uniphysics simulation codes into multiphysics computational systems. IMPACT works with codes written in several high-performance-computing (HPC) programming languages, and is designed from the beginning for HPC multiphysics code development. It is designed to be minimally invasive to the individual physics codes being integrated, and has few requirements on those physics codes for integration. The goal of IMPACT is to provide the support needed to enable coupling existing tools together in unique and innovative ways to produce powerful new multiphysics technologies without extensive modification and rewrite of the physics packages being integrated. There are three major outcomes from this project: 1) construction, testing, application, and open-source release of the IMPACT infrastructure, 2) production of example open-source multiphysics tools using IMPACT, and 3) identification and engagement of interested organizations in the tools and applications resulting from the project. This last outcome represents the incipient development of a user community and application echosystem being built using IMPACT. Multiphysics coupling standardization can only come from organizations working together to define needs and processes that span the space of necessary multiphysics outcomes, which Illinois Rocstar plans to continue driving toward. The IMPACT system, including source code, documentation, and test problems are all now available through the public gitHUB.org system to anyone interested in multiphysics code coupling. Many of the basic documents explaining use and architecture of IMPACT are also attached as appendices to this document. Online HTML documentation is available through the gitHUB site. There are over 100 unit tests provided that run through the Illinois Rocstar Application Development (IRAD) lightweight testing infrastructure that is also supplied along with IMPACT. The package as a whole provides an excellent base for developing high-quality multiphysics applications using modern software development practices. To facilitate understanding how to utilize IMPACT effectively, two multiphysics systems have been developed and are available open-source through gitHUB. The simpler of the two systems, named ElmerFoamFSI in the repository, is a multiphysics, fluid-structure-interaction (FSI) coupling of the solid mechanics package Elmer with a fluid dynamics module from OpenFOAM. This coupling illustrates how to combine software packages that are unrelated by either author or architecture and combine them into a robust, parallel multiphysics system. A more complex multiphysics tool is the Illinois Rocstar Rocstar Multiphysics code that was rebuilt during the project around IMPACT. Rocstar Multiphysics was already an HPC multiphysics tool, but now that it has been rearchitected around IMPACT, it can be readily expanded to capture new and different physics in the future. In fact, during this project, the Elmer and OpenFOAM tools were also coupled into Rocstar Multiphysics and demonstrated. The full Rocstar Multiphysics codebase is also available on gitHUB, and licensed for any organization to use as they wish. Finally, the new IMPACT product is already being used in several multiphysics code coupling projects for the Air Force, NASA and the Missile Defense Agency, and initial work on expansion of the IMPACT-enabled Rocstar Multiphysics has begun in support of a commercial company. These initiatives promise to expand the interest and reach of IMPACT and Rocstar Multiphysics, ultimately leading to the envisioned standardization and consortium of users that was one of the goals of this project.

42 ENGINEERING↗

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 OSTI2016

Helios: Understanding Solar Evolution Through Text Analytics

This proof-of-concept project focused on developing, testing, and validating a range of bibliometric, text analytic, and machine-learning based methods to explore the evolution of three photovoltaic (PV) technologies: Cadmium Telluride (CdTe), Dye-Sensitized solar cells (DSSC), and Multi-junction solar cells. The analytical approach to the work was inspired by previous work by the same team to measure and predict the scientific prominence of terms and entities within specific research domains. The goal was to create tools that could assist domain-knowledgeable analysts in investigating the history and path of technological developments in general, with a focus on analyzing step-function changes in performance, or “breakthroughs,” in particular. The text-analytics platform developed during this project was dubbed Helios. The project relied on computational methods for analyzing large corpora of technical documents. For this project we ingested technical documents from the following sources into Helios: Thomson Scientific Web of Science (papers), the U.S. Patent & Trademark Office (patents), the U.S. Department of Energy (technical documents), the U.S. National Science Foundation (project funding summaries), and a hand curated set of full-text documents from Thomson Scientific and other sources.

14 SOLAR ENERGY↗

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

Export Control Requirements for Tritium Processing Design and R&D

This document will address requirements of export control associated with tritium plant design and processes. Los Alamos National Laboratory has been working in the area of tritium plant system design and research and development (R&D) since the early 1970’s at the Tritium Systems Test Assembly (TSTA). This work has continued to the current date with projects associated with the ITER project and other Office of Science Fusion Energy Science (OS-FES) funded programs. ITER is currently the highest funding area for the DOE OS-FES. Although export control issues have been integrated into these projects in the past a general guidance document has not been available for reference in this area. To address concerns with currently funded tritium plant programs and assist future projects for FES, this document will identify the key reference documents and specific sections within related to tritium research. Guidance as to the application of these sections will be discussed with specific detail to publications and work with foreign nationals.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2017

Schema for the LANL infrasound analysis tool, infrapy

The purpose of this document is to define the schema used for the operation of the infrasound analysis tool, infrapy. The tables described by this document extend the CSS3.0 or KB core schema to include information required for the operation of infrapy. This document is divided into three sections, the first being this introduction. Section two defines eight new, infrasonic data processing-specific database tables. Both internal (ORACLE) and external formats for the attributes are defined, along with a short description of each attribute. Section three of the document shows the relationships between the different tables by using entity-relationship diagrams.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

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

SME Acceptability Determination For DWPF Process Control (U)

The statistical system described in this document is called the Product Composition Control System (PCCS). K. G. Brown and R. L. Postles were the originators and developers of this system as well as the authors of the first three versions of this technical basis document for PCCS. PCCS has guided acceptability decisions for the processing at the Defense Waste Processing Facility (DWPF) at the Savannah River Site (SRS) since the start of radioactive operations in 1996. The author of this revision to the document gratefully acknowledges the firm technical foundation that Brown and Postles established to support the ongoing successful operation at the DWPF. Their integration of the glass propertycomposition models, developed under the direction of C. M. Jantzen, into a coherent and robust control system, has served the DWPF well over the last 20+ years, even as new challenges, such as the introduction into the DWPF flowsheet of auxiliary streams from the Actinide Removal Process (ARP) and other processes, were met. The purpose of this revision is to provide a technical basis for modifications to PCCS required to support the introduction of waste streams from the Salt Waste Processing Facility (SWPF) into the DWPF flowsheet. An expanded glass composition region is anticipated by the introduction of waste streams from SWPF, and property-composition studies of that glass region have been conducted. Jantzen, once again, directed the development of glass property-composition models applicable for this expanded composition region. The author gratefully acknowledges the technical contributions of C.M. Jantzen leading to the development of these glass property-composition models. The integration of these models into the PCCS constraints necessary to administer future acceptability decisions for the processing at DWPF is provided by this sixth revision of this document.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Xyce Parallel Electronic Simulator Reference Guide Version 6.7.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

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↗

DOE OSTI2017

Solid-State Lighting 2017 Suggested Research Topics Supplement: Technology and Market Context

A 2017 update to the Solid-State Lighting R&D Plan that is divided into two documents. The first document describes a list of suggested SSL priority research topics and the second document provides context and background, including information drawn from technical, market, and economic studies. Widely referenced by industry and government both here and abroad, these documents reflect SSL stakeholder inputs on key R&D topics that will improve efficacy, reduce cost, remove barriers to adoption, and add value for LED and OLED lighting solutions over the next three to five years, and discuss those applications that drive and prioritize the specific R&D.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Solid-State Lighting 2017 Suggested Research Topics

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

GridAPPS-D Conceptual Design v1.0

The purpose of this document is to provide a conceptual design of the distribution system application development platform being developed for the U.S. Department of Energy’s Advanced Distribution Management System (ADMS) Program by the Grid Modernization Laboratory Consortium project GM0063. The platform will be referred to as GridAPPS-D. This document provides a high level, conceptual view of the platform and provides related background and contextual information. This document is intended to both educate readers about the technical work of the project and to serve as a point of reference for the project team. The document will be updated as the project progresses.

97 MATHEMATICS AND COMPUTING↗