The following table constitutes an initial assessment of feature coverage across the regression test suite used for DYNA3D and ParaDyn. It documents the regression test suite at the time of production release 10.1 in September 2010. The columns of the table represent groupings of functionalities, e.g., material models. Each problem in the test suite is represented by a row in the table. All features exercised by the problem are denoted by a check mark in the corresponding column. The definition of ''feature'' has not been subdivided to its smallest unit of user input, e.g., algorithmic parameters specific to a particular type of contact surface. This represents a judgment to provide code developers and users a reasonable impression of feature coverage without expanding the width of the table by several multiples. All regression testing is run in parallel, typically with eight processors. Many are strictly regression tests acting as a check that the codes continue to produce adequately repeatable results as development unfolds, compilers change and platforms are replaced. A subset of the tests represents true verification problems that have been checked against analytical or other benchmark solutions. Users are welcomed to submit documented problems for inclusion in the test suite, …

We report an extensive study on the intrinsic bulk electronic structure of the high-temperature superconductor CeFeAsO{sub 0.89}F{sub 0.11} and its parent compound CeFeAsO by soft and hard x-ray photoemission, x-ray absorption and soft-x-ray emission spectroscopies. The complementary surface/bulk probing depth, and the elemental and chemical sensitivity of these techniques allows resolving the intrinsic electronic structure of each element and correlating it with the local structure, which has been probed by extended-x-ray absorption fine structure spectroscopy. The measurements indicate a predominant 4f{sup 1} (i.e. Ce{sup 3+}) initial state configuration for Cerium and an effective valence-band-to-4f charge-transfer screening of the core hole. The spectra also reveal the presence of a small Ce f{sup 0} initial state configuration, which we assign to the occurrence of an intermediate valence state. The data reveal a reasonably good agreement with the partial density of states as obtained in standard density functional calculations over a large energy range. Implications for the electronic structure of these materials are discussed.

The greenhouse gas (GHG) emissions from fuel-based lighting are substantial given the paltry levels of lighting service provided to users, leading to a great opportunity for GHG mitigation byencouraging the switch from fuel-based to rechargeable LED lighting. However, as with most new energy technology, switching to efficient lighting requires an up-front investment of energy(and GHGs) embedded in the manufacture of replacement components. We studied a population of off-grid lighting users in 2008-2009 in Kenya who were given the opportunity to adopt LEDlighting. Based on their use patterns with the LED lights and the levels of kerosene offset we observed, we found that the embodied energy of the LED lamp was"paid for" in only one month for grid charged products and two months for solar charged products. Furthermore, the energyreturn-on investment-ratio (energy produced or offset over the product's service life divided by energy embedded) for off-grid LED lighting ranges from 12 to 24, which is on par with on-gridsolar and large-scale wind energy. We also found that the energy embodied in the manufacture of a typical hurricane lantern is about one-half to one-sixth of that embodied in the particular LEDlights that we evaluated, indicating that the energy payback time would be …

Dynamical properties of magnetic vortices in arrays of magnetostatically coupled ferromagnetic disks are studied by means of a broadband ferromagnetic-resonance (FMR) setup. Magnetic force microscopy and magnetic transmission soft X-ray microscopy are used to image the core polarizations and the chiralities which are both found to be randomly distributed. The resonance frequency of vortex-core motion strongly depends on the magnetostatic coupling between the disks. The parameter describing the relative broadening of the absorption peak observed in the FMR transmission spectra for a given normalized center-to-center distance between the elements is shown to depend on the size of the array.

Multiconfigurational, intermediate valent ground states are established in several methyl-substituted bipyridine complexes of bispentamethylcyclopentadienylytterbium, Cp*{sub 2} Yb(Me{sub x}-bipy). In contrast to Cp*{sub 2} Yb(bipy) and other substituted-bipy complexes, the nature of both the ground state and the first excited state are altered by changing the position of the methyl or dimethyl substitutions on the bipyridine rings. In particular, certain substitutions result in multiconfigurational, intermediate valent open-shell singlet states in both the ground state and the first excited state. These conclusions are reached after consideration of single-crystal x-ray diffraction (XRD), the temperature dependence of x-ray absorption near-edge structure (XANES), extended x-ray absorption fine-structure (EXAFS), and magnetic susceptibility data, and are supported by CASSCF-MP2 calculations. These results place the various Cp*{sub 2}Yb(bipy) complexes in a new tautomeric class, that is, intermediate-valence tautomers.

Observations of NO{sub x} in the Sacramento, CA region show that mixing ratios decreased by 30% between 2001 and 2008. Here we use an observation-based method to quantify net ozone production rates in the outflow from the Sacramento metropolitan region and examine the O{sub 3} decrease resulting from reductions in NO{sub x} emissions. This observational method does not rely on assumptions about detailed chemistry of ozone production, rather it is an independent means to verify and test these assumptions. We use an instantaneous steady-state model as well as a detailed 1-D plume model to aid in interpretation of the ozone production inferred from observations. In agreement with the models, the observations show that early in the plume, the NO{sub x} dependence for O{sub x} (O{sub x} = O{sub 3}+NO{sub 2}) production is strongly coupled with temperature, suggesting that temperature dependent biogenic VOC emissions can drive O{sub x} production between NO{sub x}-limited and NO{sub x}-suppressed regimes. As a result, NO{sub x} reductions were found to be most effective at higher temperatures over the 7 year period. We show that violations of the California 1-hour O{sub 3} standard (90 ppb) in the region have been decreasing linearly with decreases in NO{sub x} …

The Small Column Ion Exchange (SCIX) process is being developed to remove cesium, strontium, and select actinides from Savannah River Site (SRS) Liquid Waste using an existing waste tank (i.e., Tank 41H) to house the process. Savannah River National Laboratory (SRNL) is conducting pilot-scale mixing tests to determine the pump requirements for suspending monosodium titanate (MST), crystalline silicotitanate (CST), and simulated sludge. The purpose of this pilot scale testing is to determine the requirements for the pumps to suspend the MST particles so that they can contact the strontium and actinides in the liquid and be removed from the tank. The pilot-scale tank is a 1/10.85 linear scaled model of SRS Tank 41H. The tank diameter, tank liquid level, pump nozzle diameter, pump elevation, and cooling coil diameter are all 1/10.85 of their dimensions in Tank 41H. The pump locations correspond to the proposed locations in Tank 41H by the SCIX program (Risers B5 and B2 for two pump configurations and Risers B5, B3, and B1 for three pump configurations). The conclusions from this work follow: (i) Neither two standard slurry pumps nor two quad volute slurry pumps will provide sufficient power to initially suspend MST in an SRS waste …

In this report, we provide an overview of scientific/technical literature on information visualization and VA. Topics discussed include an update and overview of the extensive literature search conducted for this study, the nature and purpose of the field, major research thrusts, and scientific foundations. We review methodologies for evaluating and measuring the impact of VA technologies as well as taxonomies that have been proposed for various purposes to support the VA community. A cognitive science perspective underlies each of these discussions.

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The era of petascale computing brought machines with hundreds of thousands of processors. The next generation of exascale supercomputers will make available clusters with millions of processors. In those machines, mean time between failures will range from a few minutes to few tens of minutes, making the crash of a processor the common case, instead of a rarity. Parallel applications running on those large machines will need to simultaneously survive crashes and maintain high productivity. To achieve that, fault tolerance techniques will have to go beyond checkpoint/restart, which requires all processors to roll back in case of a failure. Incorporating some form of message logging will provide a framework where only a subset of processors are rolled back after a crash. In this paper, we discuss why a simple causal message logging protocol seems a promising alternative to provide fault tolerance in large supercomputers. As opposed to pessimistic message logging, it has low latency overhead, especially in collective communication operations. Besides, it saves messages when more than one thread is running per processor. Finally, we demonstrate that a simple causal message logging protocol has a faster recovery and a low performance penalty when compared to checkpoint/restart. Running NAS Parallel Benchmarks …

Since the spring of 2009, billions of federal dollars have been allocated to state and local governments as grants for energy efficiency and renewable energy projects and programs. The scale of this American Reinvestment and Recovery Act (ARRA) funding, focused on 'shovel-ready' projects to create and retain jobs, is unprecedented. Thousands of newly funded players - cities, counties, states, and tribes - and thousands of programs and projects are entering the existing landscape of energy efficiency programs for the first time or expanding their reach. The nation's experience base with energy efficiency is growing enormously, fed by federal dollars and driven by broader objectives than saving energy alone. State and local officials made countless choices in developing portfolios of ARRA-funded energy efficiency programs and deciding how their programs would relate to existing efficiency programs funded by utility customers. Those choices are worth examining as bellwethers of a future world where there may be multiple program administrators and funding sources in many states. What are the opportunities and challenges of this new environment? What short- and long-term impacts will this large, infusion of funds have on utility customer-funded programs; for example, on infrastructure for delivering energy efficiency services or on customer …

The northern Tien Shan of Central Asia is an area of active mid-continent deformation. Although far from a plate boundary, this region has experienced 5 earthquakes larger than magnitude 7 in the past century and includes one event that may as be as large as Mw 8.0. Previous studies based on GPS measurements indicate on the order of 23 mm/yr of shortening across the entire Tien Shan and up to 15 mm/year in the northern Tien Shan (Figure 1). The seismic moment release rate appears comparable with the geodetic measured slip, at least to first order, suggesting that geodetic rates can be considered a proxy for accumulation rates of stress for seismic hazard estimation. Interferometric synthetic aperture radar may provide a means to make detailed spatial measurements and hence in identifying block boundaries and assisting in seismic hazard. Therefore, we hoped to define block boundaries by direct measurement and by identifying and resolving earthquake slip. Due to political instability in Kyrgzystan, the existing seismic network has not performed as well as required to precisely determine earthquake hypocenters in remote areas and hence InSAR is highly useful. In this paper we present the result of three earthquake studies and show that …

YAHSGS LLC and Oak Ridge National Laboratory (ORNL) established a CRADA in an attempt to develop a predictive system using a pre-existing ORNL computational neural network and wavelets format. This was in the interest of addressing national needs for toxicity prediction system to help overcome the significant drain of resources (money and time) being directed toward developing chemical agents for commerce. The research project has been supported through an STTR mechanism and funded by the National Institute of Environmental Health Sciences beginning Phase I in 2004 (CRADA No. ORNL-04-0688) and extending Phase II through 2007 (ORNL NFE-06-00020). To attempt the research objectives and aims outlined under this CRADA, state-of-the-art computational neural network and wavelet methods were used in an effort to design a predictive toxicity system that used two independent areas on which to base the system’s predictions. These two areas were quantitative structure-activity relationships and gene-expression data obtained from microarrays. A third area, using the new Massively Parallel Signature Sequencing (MPSS) technology to assess gene expression, also was attempted but had to be dropped because the company holding the rights to this promising MPSS technology went out of business. A research-scale predictive toxicity database system called Multi-Intelligent System for …

The scope of the Apps WG covers three areas of interest: Physics and Engineering Models (PEM), multi-physics Integrated Codes (IC), and Verification and Validation (V&V). Each places different demands on the exascale environment. The exascale challenge will be to provide environments that optimize all three. PEM serve as a test bed for both model development and 'best practices' for IC code development, as well as their use as standalone codes to improve scientific understanding. Rapidly achieving reasonable performance for a small team is the key to maintaining PEM innovation. Thus, the environment must provide the ability to develop portable code at a higher level of abstraction, which can then be tuned, as needed. PEM concentrate their computational footprint in one or a few kernels that must perform efficiently. Their comparative simplicity permits extreme optimization, so the environment must provide the ability to exercise significant control over the lower software and hardware levels. IC serve as the underlying software tools employed for most ASC problems of interest. Often coupling dozens of physics models into very large, very complex applications, ICs are usually the product of hundreds of staff-years of development, with lifetimes measured in decades. Thus, emphasis is placed on portability, …

The purpose of this study was to find compositions that increase waste loading of high-alumina wastes beyond what is currently acceptable while avoiding crystallization of nepheline (NaAlSiO4) on slow cooling. Nepheline crystallization has been shown to have a large impact on the chemical durability of high-level waste glasses. It was hypothesized that there would be some composition regions where high-alumina would not result in nepheline crystal production, compositions not currently allowed by the nepheline discriminator. Optical basicity (OB) and the nepheline discriminator (ND) are two ways of describing a given complex glass composition. This report presents the theoretical and experimental basis for these models. They are being studied together in a quadrant system as metrics to explore nepheline crystallization and chemical durability as a function of waste glass composition. These metrics were calculated for glasses with existing data and also for theoretical glasses to explore nepheline formation in Quadrant IV (passes OB metric but fails ND metric), where glasses are presumed to have good chemical durability. Several of these compositions were chosen, and glasses were made to fill poorly represented regions in Quadrant IV. To evaluate nepheline formation and chemical durability of these glasses, quantitative X-ray diffraction (XRD) analysis and …

We have conducted electronic-structure calculations for Am metal under pressure to investigate the behavior of the 5f-electron states. Density-functional theory (DFT) does not reproduce the experimental photoemission spectra for the ground-state phase where the 5f electrons are localized, but the theory is expected to be correct when 5f delocalization occurs under pressure. The DFT prediction is that peak structures of the 5f valence band will merge closer to the Fermi level during compression indicating presence of itinerant 5f electrons. Existence of such 5f bands is argued to be a prerequisite for the phase transitions, particularly to the primitive orthorhombic AmIV phase, but does not agree with modern dynamical-mean-field theory (DMFT) results. Our DFT model further suggests insignificant changes of the 5f valence under pressure in agreement with recent resonant x-ray emission spectroscopy, but in contradiction to the DMFT predictions. The influence of pressure on the 5f valency in the actinides is discussed and is shown to depend in a non-trivial fashion on 5f band position and occupation relative to the spd valence bands.

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To address the {sup 65}Zn contamination issue in the TEF, a multi-task experimental program was initiated. The first experimental task was completed and is reported in Ref. 1. The results of the second experimental task are reported here. This task examined the effect of filter temperature on trapping efficiency and deposit morphology. Based on the first experimental tasks that examined filter pore size and trapping efficiency, stainless steel filter media with a 20 {micro}m pore size was selected. A series of experiments using these filters was conducted during this second task to determine the effect of filter temperature on zinc vapor trapping efficiency, adhesion and morphology. The tests were conducted with the filters heated to 60, 120, and 200 C; the zinc source material was heated to 400 C for all the experiments to provide a consistent zinc source. The samples were evaluated for mass change, deposit adhesion and morphology. As expected from the physical vapor deposition literature, a difference in deposit morphology and appearance was observed between the three filter temperatures. The filter held at 60 C had the largest average mass gain while the 120 and 200 C filters exhibited similar but lower weight gains. The standard deviations …

This is a feasibility study of using a modern Graphics Processing Unit (GPU) to parallelize the accelerator particle tracking code. To demonstrate the massive parallelization features provided by GPU computing, a simplified TracyGPU program is developed for dynamic aperture calculation. Performances, issues, and challenges from introducing GPU are also discussed. General purpose Computation on Graphics Processing Units (GPGPU) bring massive parallel computing capabilities to numerical calculation. However, the unique architecture of GPU requires a comprehensive understanding of the hardware and programming model to be able to well optimize existing applications. In the field of accelerator physics, the dynamic aperture calculation of a storage ring, which is often the most time consuming part of the accelerator modeling and simulation, can benefit from GPU due to its embarrassingly parallel feature, which fits well with the GPU programming model. In this paper, we use the Tesla C2050 GPU which consists of 14 multi-processois (MP) with 32 cores on each MP, therefore a total of 448 cores, to host thousands ot threads dynamically. Thread is a logical execution unit of the program on GPU. In the GPU programming model, threads are grouped into a collection of blocks Within each block, multiple threads share the …

The ultimate goal of batch-melting studies, laboratory-scale, large-scale, or mathematical modeling is to increase the rate of glass processing in an energy-efficient manner. Mathematical models are not merely an intermediate step between laboratory-scale and large-scale studies, but are also an important tool for assessing the responses of melters to vast combinations of process parameters. In the simplest melting situation considered in this study, a cold cap of uniform thickness rests on a pool of molten glass from which it receives a steady uniform heat flux. Thus, as the feed-to-glass conversion proceeds, the temperature, velocity, and extent of feed reactions are functions of the position along the vertical coordinate, and these functions do not vary with time. This model is used for the sensitivity analyses on the effects of key parameters on the cold-cap behavior.

The National Ignition Facility (NIF) at the Lawrence Livermore National Laboratory (LLNL) in Livermore, CA, is a Nd:Glass laser facility capable of producing 1.8 MJ and 500 TW of ultraviolet light. This world's most energetic laser system is now operational with the goals of achieving thermonuclear burn in the laboratory and exploring the behavior of matter at extreme temperatures and energy densities. By concentrating the energy from its 192 extremely energetic laser beams into a mm{sup 3}-sized target, NIF can produce temperatures above 100 million K, densities of 1,000 g/cm{sup 3}, and pressures 100 billion times atmospheric pressure - conditions that have never been created in a laboratory and emulate those in the interiors of planetary and stellar environments. On September 29, 2010, NIF performed the first integrated ignition experiment which demonstrated the successful coordination of the laser, the cryogenic target system, the array of diagnostics and the infrastructure required for ignition. Many more experiments have been completed since. In light of this strong progress, the U.S. and the international communities are examining the implication of achieving ignition on NIF for inertial fusion energy (IFE). A laser-based IFE power plant will require a repetition rate of 10-20 Hz and a …

Laser evolution and plasma wave excitation by a relativistically-intense short-pulse laser in underdense plasma are investigated in the broad pulse limit, including the effects of pulse steepening, frequency red-shifting, and energy depletion. The nonlinear plasma wave phase velocity is shown to be significantly lower than the laser group velocity and further decreases as the pulse propagates owing to laser evolution. This lowers the thresholds for trapping and wavebreaking, and reduces the energy gain and efficiency of laser-plasma accelerators that use a uniform plasma profile.

Objective: This project seeks to improve the application of noble gas isotope studies to multiphase fluid processes in the Earth's crust by (1) identifying the important noble gas carrier phases in sediments to address the processes that have led to the observed enrichment and depletion patterns in sedimentary rocks and fluids, (2) examine the mechanisms by which such noble gas patterns are acquired, trapped and subsequently released to mobile crustal fluids, and (3) evaluate the time and length scales for the transport of noble gas components, such as radiogenic 4He, through the continental crust.. Project Description: Sedimentary rocks and oil field gases typically are enriched in heavy noble gases: Xe/Ar ratios of ~10-10,000 times the ratio in air have been observed that cannot be explained by adsorption hypotheses. Laboratory experiments designed to isolate sedimentary phases for noble gas analysis are conducted to identify the carrier phase(s). It has been observed that radiogenic 4He accumulates in confined aquifer waters at rates that exceed the rate of local production and approaching the whole crustal production rate. A literature evaluation of 4He, 3He crustal fluxes is being conducted to evaluate crustal scale mass transport in terms of the rate, mechanisms, temporal and spatial …

This was a four year grant commencing October 1, 2003 and finishing September 30, 2007. The funding was primarily used to support the work of the Principal Investigator, who collaborated with Profs. Scott Parker and John Cary at U. Colorado, and with two students, N. Xiang and J. Cheng also of U. Colorado. The technical accomplishments of this grant can be found in the publications listed in the final Section here. The main accomplishments of the grant work were: (1) Development and implementation of time-implicit two-fluid simulation methods in collaboration with the NIMROD team; and (2) Development and testing of a new time-implicit delta-f, energy-conserving method The basic two-fluid method, with many improvements is used in present NIMROD calculations. The energy-conserving delta-f method is under continuing development under contract between Coronado Consulting, a New Mexico sole proprietorship and the Oak Ridge National Laboratory.