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Xyce parallel electronic simulator : reference guide.

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 Xyce Parallel Electronic Simulator has been written to support, in a rigorous manner, the simulation needs of the Sandia National Laboratories electrical designers. It is targeted specifically to run on large-scale parallel computing platforms but also runs well on a variety of architectures including single processor workstations. It also aims to support a variety of devices and models specific to Sandia needs. This document is intended to complement the Xyce Users Guide. It contains comprehensive, detailed information about a number of topics pertinent to the usage of Xyce. Included in this document is a netlist reference for the input-file commands and elements supported within Xyce; a command line reference, which describes the available command line arguments for Xyce; and quick-references for users of other circuit codes, such as Orcad's PSpice and Sandia's ChileSPICE.

99 GENERAL AND MISCELLANEOUS↗

A Roadmap for NEAMS Capability Transfer

The vision of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is to bring truly predictive modeling and simulation (M&S) capabilities to the nuclear engineering community in order to enable a new approach to the design and analysis of nuclear energy systems. From its inception, the NEAMS program has always envisioned a broad user base for its software and scientific products, including researchers within the DOE complex, nuclear industry technology developers and vendors, and operators. However activities to date have focused almost exclusively on interactions with NEAMS sponsors, who are also near-term users of NEAMS technologies. The task of the NEAMS Capability Transfer (CT) program element for FY2011 is to develop a comprehensive plan to support the program's needs for user outreach and technology transfer. In order to obtain community input to this plan, a 'NEAMS Capability Transfer Roadmapping Workshop' was held 4-5 April 2011 in Chattanooga, TN, and is summarized in this report. The 30 workshop participants represented the NEAMS program, the DOE and industrial user communities, and several outside programs. The workshop included a series of presentations providing an overview of the NEAMS program and presentations on the user outreach and technology transfer experiences of (1) The Advanced Simulation and Computing (ASC) program, (2) The Standardized Computer Analysis for Licensing Evaluation (SCALE) project, and (3) The Consortium for Advanced Simulation of Light Water Reactors (CASL), followed by discussion sessions. Based on the workshop and other discussions throughout the year, we make a number of recommendations of key areas for the NEAMS program to develop the user outreach and technology transfer activities: (1) Engage not only DOE, but also industrial users sooner and more often; (2) Engage with the Nuclear Regulatory Commission to facilitate their understanding and acceptance of NEAMS approach to predictive M&S; (3) Place requirements gathering from prospective users on a more formal footing, updating requirements on a regular basis and incorporate them into planning and execution of the project in a traceable fashion; (4) Seek out the best available data for validation purposes, and work with experimental programs to design and carry out new experiments that satisfy the need for data suitable for validation of high-fidelity M&S codes; (5) Develop and implement program-wide plans and policies for export control, licensing, and distribution of NEAMS software products; (6) Establish a program of sponsored alpha testing by experienced users in order to obtain feedback on NEAMS codes; (7) Provide technical support for NEAMS software products; (8) Develop and deliver documentation, tutorial materials, and live training classes; and (9) Be prepared to support outside users who wish to contribute to the codes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Image processing and reconstruction [Slides]

This talk will examine some mathematical methods for image processing and the solution of underdetermined, linear inverse problems. The talk will have a tutorial flavor, mostly accessible to undergraduates, while still presenting research results. The primary approach is the use of optimization problems. We will find that relaxing the usual assumption of convexity will give us much better results.

97 MATHEMATICS AND COMPUTING↗

STEM Recruitment, Education, Retention, and Graduate Scholarship Program (Final Report)

The state of science, technology, engineering and math (STEM) education in the United States has seen some unfavorable assessments over the past decade. In early February, 2010 the House of Representatives heard testimony on undergraduate and graduate education. The message from the panel, which included experts from academia, STEM-based industries, and the National Science Foundation (NSF) was dire and required an urgent response. The experts along with the committee's chairperson, U. S. Representative Daniel Lipinski (D-IL) cited that the complexity of Science, Technology, Engineering, and Mathematics applications and coursework and the methodology utilized to teach these subjects are forcing students out of these disciplines. As the National Academies described in its 2007 report Rising Above the Gathering Storm, successful STEM education is not just an academic pursuit it's a necessity for competing in the knowledge-based economy that the United States had a key role in creating. The potential for action is being made available again as the America COMPETES Act of 2007 is up for reauthorization. Its initial focus was on STEM education at the K-12 levels, but efforts at the undergraduate and graduate levels are needed to retain students to fill the jobs left vacant as baby boomers retire. The Educational Advancement Alliance, Inc. (EAA) has for two decades created programs that have not only addressed the issues of ensuring that students are aptly prepared for college but have focused its efforts over the past decade on increasing the number of students who pursue degrees in STEM disciplines. For the EAA, the introduction of the wonders of science begins at the elementary and middle school level via the Learning Lab, a state-of-the-art mobile science laboratory that visits students in grades 4-6 at the various schools throughout Philadelphia and The Math/Tech Academy which meets on Saturdays for students in grades 5-7. For the past two years the EAA has assisted college graduates in their quest to attain advanced degrees in STEM by providing fellowships. The EAA continued this effort by recruiting and providing fellowships to students who aspired to continue their education at the graduate level. The fellowships provided funding for tuition, fees, books, technology, and stipends to assist with room, board, and living expenses during the academic year and salary, transportation, and living expenses to those students who secured internships with the Department of Energy. Additionally the EAA designed and implemented needed support systems to ensure successful completion of the Masters degree programs, including but not limited to membership in professional associations, attendance at industry and academic conferences, and professional development workshops, and tutorial assistance if needed. This program assisted over 80 students directly and society-at-large by helping to educate and develop future physicists, engineers, biostatisticians, and researchers who will have the necessary skillsets to fill the increasing numbers of positions that require such expertise.

99 GENERAL AND MISCELLANEOUS↗

Unique Methodologies for Nano/Micro Manufacturing Job Training Via Desktop Supercomputer Modeling and Simulation

This project establishes an initiative in high speed (Teraflop)/large-memory desktop supercomputing for modeling and simulation of dynamic processes important for energy and industrial applications. It provides a training ground for employment of current students in an emerging field with skills necessary to access the large supercomputing systems now present at DOE laboratories. It also provides a foundation for NIU faculty to quantum leap beyond their current small cluster facilities. The funding extends faculty and student capability to a new level of analytic skills with concomitant publication avenues. The components of the Hewlett Packard computer obtained by the DOE funds create a hybrid combination of a Graphics Processing System (12 GPU/Teraflops) and a Beowulf CPU system (144 CPU), the first expandable via the NIU GAEA system to ~60 Teraflops integrated with a 720 CPU Beowulf system. The software is based on access to the NVIDIA/CUDA library and the ability through MATLAB multiple licenses to create additional local programs. A number of existing programs are being transferred to the CPU Beowulf Cluster. Since the expertise necessary to create the parallel processing applications has recently been obtained at NIU, this effort for software development is in an early stage. The educational program has been initiated via formal tutorials and classroom curricula designed for the coming year. Specifically, the cost focus was on hardware acquisitions and appointment of graduate students for a wide range of applications in engineering, physics and computer science.

Kimball, Clyde↗

Xyce TM Parallel Electronic Simulator: Reference Guide, Version 5.3

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↗

Scientific Data Management (SDM) Center for Enabling Technologies. 2007-2012

Over the past five years, our activities have both established Kepler as a viable scientific workflow environment and demonstrated its value across multiple science applications. We have published numerous peer-reviewed papers on the technologies highlighted in this short paper and have given Kepler tutorials at SC06,SC07,SC08,and SciDAC 2007. Our outreach activities have allowed scientists to learn best practices and better utilize Kepler to address their individual workflow problems. Our contributions to advancing the state-of-the-art in scientific workflows have focused on the following areas. Progress in each of these areas is described in subsequent sections. Workflow development. The development of a deeper understanding of scientific workflows "in the wild" and of the requirements for support tools that allow easy construction of complex scientific workflows; Generic workflow components and templates. The development of generic actors (i.e.workflow components and processes) which can be broadly applied to scientific problems; Provenance collection and analysis. The design of a flexible provenance collection and analysis infrastructure within the workflow environment; and, Workflow reliability and fault tolerance. The improvement of the reliability and fault-tolerance of workflow environments.

97 MATHEMATICS AND COMPUTING↗

Xyce parallel electronic simulator reference guide, version 6.0.

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] .

Keiter, Eric R↗

Xyce™ Parallel Electronic Simulator: Reference Guide (Version 5.1.2)

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↗

PISTON

This presentation was a part of the guest lecture series for graduate classes at the University of Oregon on many-core visualization. It discussed a practical introduction to high-level data parallelism using thrust and PISTON; presented an overview of PISTON and PINION; provided tutorial examples; additional details on research results.

97 MATHEMATICS AND COMPUTING↗

A Full-Featured User Friendly CO 2 -EOR and Sequestration Planning Software

A Full-Featured, User Friendly CO 2 -EOR and Sequestration Planning Software This project addressed the development of an integrated software solution that includes a graphical user interface, numerical simulation, visualization tools and optimization processes for reservoir simulation modeling of CO 2 -EOR. The objective was to assist the industry in the development of domestic energy resources by expanding the application of CO 2 -EOR technologies, and ultimately to maximize the CO 2 } sequestration capacity of the U.S. The software resulted in a field-ready application for the industry to address the current CO 2 -EOR technologies. The software has been made available to the public without restrictions and with user friendly operating documentation and tutorials. The software (executable only) can be downloaded from NITEC’s website at www.nitecllc.com. This integrated solution enables the design, optimization and operation of CO 2 -EOR processes for small and mid-sized operators, who currently cannot afford the expensive, time intensive solutions that the major oil companies enjoy. Based on one estimate, small oil fields comprise 30% of the of total economic resource potential for the application of CO 2 -EOR processes in the U.S. This corresponds to 21.7 billion barrels of incremental, technically recoverable oil using the current “best practices”, and 31.9 billion barrels using “next-generation” CO 2 -EOR techniques. The project included a Case Study of a prospective CO 2 -EOR candidate field in Wyoming by a small independent, Linc Energy Petroleum Wyoming, Inc. NITEC LLC has an established track record of developing innovative and user friendly software. The Principle Investigator is an experienced manager and engineer with expertise in software development, numerical techniques, and GUI applications. Unique, presently-proprietary NITEC technologies have been integrated into this application to further its ease of use and technical functionality.

54 ENVIRONMENTAL SCIENCES↗

NetMOD version 1.0 user's manual

NetMOD (Network Monitoring for Optimal Detection) is a Java-based software package for conducting simulation of seismic networks. Specifically, NetMOD simulates the detection capabilities of seismic monitoring networks. Network simulations have long been used to study network resilience to station outages and to determine where additional stations are needed to reduce monitoring thresholds. NetMOD makes use of geophysical models to determine the source characteristics, signal attenuation along the path between the source and station, and the performance and noise properties of the station. These geophysical models are combined to simulate the relative amplitudes of signal and noise that are observed at each of the stations. From these signal-to-noise ratios (SNR), the probability of detection can be computed given a detection threshold. This manual describes how to configure and operate NetMOD to perform seismic detection simulations. In addition, NetMOD is distributed with a simulation dataset for the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO) International Monitoring System (IMS) seismic network for the purpose of demonstrating NetMOD's capabilities and providing user training. The tutorial sections of this manual use this dataset when describing how to perform the steps involved when running a simulation.

58 GEOSCIENCES↗

Performance Refactoring of Instrumentation, Measurement, and Analysis Technologies for Petascale Computing. The PRIMA Project

The growing number of cores provided by today’s high-­end computing systems present substantial challenges to application developers in their pursuit of parallel efficiency. To find the most effective optimization strategy, application developers need insight into the runtime behavior of their code. The University of Oregon (UO) and the Juelich Supercomputing Centre of Forschungszentrum Juelich (FZJ) develop the performance analysis tools TAU and Scalasca, respectively, which allow high-­performance computing (HPC) users to collect and analyze relevant performance data – even at very large scales. TAU and Scalasca are considered among the most advanced parallel performance systems available, and are used extensively across HPC centers in the U.S., Germany, and around the world. The TAU and Scalasca groups share a heritage of parallel performance tool research and partnership throughout the past fifteen years. Indeed, the close interactions of the two groups resulted in a cross-­fertilization of tool ideas and technologies that pushed TAU and Scalasca to what they are today. It also produced two performance systems with an increasing degree of functional overlap. While each tool has its specific analysis focus, the tools were implementing measurement infrastructures that were substantially similar. Because each tool provides complementary performance analysis, sharing of measurement results is valuable to provide the user with more facets to understand performance behavior. However, each measurement system was producing performance data in different formats, requiring data interoperability tools to be created. A common measurement and instrumentation system was needed to more closely integrate TAU and Scalasca and to avoid the duplication of development and maintenance effort. The PRIMA (Performance Refactoring of Instrumentation, Measurement, and Analysis) project was proposed over three years ago as a joint international effort between UO and FZJ to accomplish these objectives: (1) refactor TAU and Scalasca performance system components for core code sharing and (2) integrate TAU and Scalasca functionality through data interfaces, formats, and utilities. As presented in this report, the project has completed these goals. In addition to shared technical advances, the groups have worked to engage with users through application performance engineering and tools training. In this regard, the project benefits from the close interactions the teams have with national laboratories in the United States and Germany. We have also sought to enhance our interactions through joint tutorials and outreach. UO has become a member of the Virtual Institute of High-­Productivity Supercomputing (VI-­HPS) established by the Helmholtz Association of German Research Centres as a center of excellence, focusing on HPC tools for diagnosing programming errors and optimizing performance. UO and FZJ have conducted several VI-­HPS training activities together within the past three years.

97 MATHEMATICS AND COMPUTING↗

Xyce parallel electronic simulator reference guide, Version 6.0.1.

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] .

Keiter, Eric R↗

Proceedings of the National Renewable Energy Laboratory Wind Energy Systems Engineering Workshop

The second National Renewable Energy Laboratory (NREL) Wind Energy Systems Engineering Workshop was held in Broomfield, Colorado, from January 29 to February 1, 2013. The event included a day-and-a-half workshop exploring a wide variety of topics related to system modeling and design of wind turbines and plants. Following the workshop, 2 days of tutorials were held at NREL, showcasing software developed at Sandia National Laboratories, the National Aeronautics and Space Administration's Glenn Laboratories, and NREL. This document provides a brief summary of the various workshop activities and includes a review of the content and evaluation results from attendees.

17 WIND ENERGY↗

Theoretical and Computational Modeling of Magnetically Ordered Molecules & Electronic Nano-Transport of Spins: State of Art and Unanswered Questions : Workshop

As a culmination of a five-year Nordforsk Network project entitled “Nanospintronics: Theory and Simulations”, Professor Carlo Canali (Linneaus University, Sweden) and members of the network, and Vincenza Benza (Local Organizer Milan) organized a summer workshop in conjunction with the A. Volta Scientific Cultural Exchange program. This workshop took place 24-30 August 2013. Several Basic Energy Scientists from the US conducted lectures and also provided hands-on tutorials to developing materials and chemicals scientists. We have received a total of $10,000 of support to offset the travel expenses of US-based participants for this workshop.

36 MATERIALS SCIENCE↗

Investigations of Beam Dynamics Issues at Current and Future Hadron Accelerators (Final Report)

There is a synergy between the fields of Beam Dynamics (BD) in modern particle accelerators and Applied Mathematics (AMa). We have formulated significant problems in BD and have developed and applied tools within the contexts of dynamical systems, topological methods, numerical analysis and scientific computing, probability and stochastic processes, and mathematical statistics. We summarize the three main areas of our AMa work since 2011. First, we continued our study of Vlasov-Maxwell systems. Previously, we developed a state of the art algorithm and code (VM3@A) to calculate coherent synchrotron radiation in single pass systems. In this cycle we carefully analyzed the major expense, namely the integral-over-history (IOH), and developed two approaches to speed up integration. The first strategy uses a representation of the Bessel function J0 in terms of exponentials. The second relies on “local sequences” developed recently for radiation boundary conditions, which are used to reduce computational domains. Although motivated by practicality, both strategies involve interesting and rather deep analysis and approximation theory. As an alternative to VM3@A, we are integrating Maxwell’s equations by a time-stepping method, bypass- ing the IOH, using a Discontinuous Galerkin (DG) method. DG is a generalization of Finite Element and Finite Volume methods. It is spectrally convergent, unlike the commonly used Finite Difference methods, and can handle complicated vacuum chamber geometries. We have applied this in several contexts and have obtained very nice results including an explanation of an experiment at the Canadian Light Source, where the geometry is quite complex. Second, we continued our study of spin dynamics in storage rings. There is much current and proposed activity where spin polarized beams are being used in testing the Standard Model and its modifications. Our work has focused on invariant spin fields (ISFs) and amplitude dependent spin tunes (ADSTs), which are essential for estimating beam polarization. Several algorithms have been developed since the 1980s for computing the ISF, among them the Heinemann- Hoffstaetter method of stroboscopic averaging (SA) which is implemented in the code SPRINT. SA, which computes the ISF by using spin tracking data, can find the ISF to computer precision if it exists and thus can give evidence for existence of the ISF. Central to our work is resolving the ISF conjecture, which says that, off orbital resonance, an ISF exists. Thus Heinemann developed, in his 2010 PhD thesis, a new framework which unifies and generalizes the notions of ISF and ADST by using bundle theory. This lead to a long paper which was a major collaborative effort during the recent cycle. In a nutshell, our bundle approach elegantly unifies the dynamics of spin-1/2 and spin-1 particles, e.g., protons and deuterons. In fact it is well known that these two kinds of dynamics are driven by the same spin transfer matrix and in our approach one sees the deeper reason for this: the spin transfer matrix carries the natural dynamics of a principal bundle whereas the difference between the spin-1/2 and spin-1 dynamics lies in their different geometrical situation, i.e., different underlying associated bundles. Thus one arrives at new results for polarized beams, among them the Invariant Reduction Theorem (IRT) and the Cross Section Theorem (CST). The IRT gives a necessary and sufficient condition for the ISF to exist. The SA technique revealed, 20 years ago, that each ISF can be viewed as a complex agglomerate of spin tracking data. The bundle approach goes one step further by using the IRT and the CST to glue spin tracking data into agglomerates which are candidates for ISFs. We gain insight because the “good” agglomerates, in the presence of an ISF, are very different from the “bad” ones. Finally we mention that the bundle approach has analogies to the approach used in geometrical Yang-Mills theory. Third, we studied X-Ray Free Electron Lasers (FELs), which are electron accelerators producing coherent undulator radiation over a wide range of frequencies from microwaves to x-rays. The photon beams produced in FEL undulators are used to study material samples in biology, material science etc. We developed a mathematical analysis, based on the 6D Lorentz system, of energetic electrons moving through a planar undulator excited by a Maxwell traveling wave field of wavelength λ. Our Method of Averaging perturbation analysis yields non-resonant and near-to-resonant normal form approximations as a function of λ, which we present in two averaging theorems. We prove the theorems in detail, error bounds and giving a tutorial on mathematically rigorous perturbation theory in a context where proofs are easily understood. To our knowledge the planar problem has not been analyzed with the generality here nor has the standard FEL pendulum system, which appears on resonance, been derived with error bounds. In addition to the domains of validity of the normal forms we obtain new insights that require further study, including a more general low gain theory. With a firm foundation in the non-collective case above we are studying the 3D collective case from start up from noise to high gain and saturation. We have formulated the noise start up as a problem of going from the microscopic Klimontovich-Maxwell to the macroscopic Vlasov-Maxwell with a Vlasov correction term. In the 1D setting, we seek an alternative to the phenomenological Vlasov approach which models shot noise by a perturbation on an initial “smooth” density. The 1D wave equation with a Klimontovich source is often the starting point for the 1D FEL high gain theory. We have a new representation of solutions which may lead to new insights.

43 PARTICLE ACCELERATORS↗

Institute for Ultralscale Visualization (Final Report)

The SciDAC Institute for Ultrascale Visualization brought together leading experts from visualization, high-performance computing, and science application areas to make advanced visualization solutions for SciDAC scientists and the broader community. Over the five-year project, the Institute introduced many new enabling visualization techniques, which have significantly enhanced scientists’ ability to validate their simulations, interpret their data, and communicate with others about their work and findings. This Institute project involved a large number of junior and student researchers, who received the opportunities to work on some of the most challenging science applications and gain access to the most powerful high-performance computing facilities in the world. They were readily trained and prepared for facing the greater challenges presented by extreme-scale computing. The Institute’s outreach efforts, through publications, workshops and tutorials, successfully disseminated the new knowledge and technologies to the SciDAC and the broader scientific communities. The scientific findings and experience of the Institute team helped plan the SciDAC3 program.

97 MATHEMATICS AND COMPUTING↗