OpenMP lacks essential features for developing mission-critical software. In particular, it has no support for detecting and handling errors or even a concept of them. In this paper, the OpenMP Error Model Subcommittee reports on solutions under consideration for this major omission. We identify issues with the current OpenMP specification and propose a path to extend OpenMP with error-handling capabilities. We add a construct that cleanly shuts down parallel regions as a first step. We then discuss two orthogonal proposals that extend OpenMP with features to handle system-level and user-defined errors.

The Stockpile Stewardship Program (SSP) is a single, highly integrated technical program for maintaining the surety and reliability of the U.S. nuclear stockpile. The SSP uses past nuclear test data along with current and future non-nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. It includes stockpile surveillance, experimental research, development and engineering (D&E) programs, and an appropriately scaled production capability to support stockpile requirements. This integrated national program requires the continued use of current facilities and programs along with new experimental facilities and computational enhancements to support these programs. The Advanced Simulation and Computing Program (ASC) is a cornerstone of the SSP, providing simulation capabilities and computational resources to support the annual stockpile assessment and certification, to study advanced nuclear weapons design and manufacturing processes, to analyze accident scenarios and weapons aging, and to provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This requires a balanced resource, including technical staff, hardware, simulation software, and computer science solutions. In its first decade, the ASC strategy focused on demonstrating simulation capabilities of unprecedented scale in three spatial dimensions. In its second decade, ASC is …

A new aluminium complex bearing a dianionic phenylene-diamine based ligand has been synthesized and shown to catalyze the intramolecular hydroamination of various aminoalkenes.

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In this study, a hydrodynamic model based on the unstructured-grid finite volume coastal ocean model (FVCOM) was developed for Bellingham Bay, Washington. The model simulates water surface elevation, velocity, temperature, and salinity in a three-dimensional domain that covers the entire Bellingham Bay and adjacent water bodies, including Lummi Bay, Samish Bay, Padilla Bay, and Rosario Strait. The model was developed using Pacific Northwest National Laboratory’s high-resolution Puget Sound and Northwest Straits circulation and transport model. A sub-model grid for Bellingham Bay and adjacent coastal waters was extracted from the Puget Sound model and refined in Bellingham Bay using bathymetric light detection and ranging (LIDAR) and river channel cross-section data. The model uses tides, river inflows, and meteorological inputs to predict water surface elevations, currents, salinity, and temperature. A tidal open boundary condition was specified using standard National Oceanic and Atmospheric Administration (NOAA) predictions. Temperature and salinity open boundary conditions were specified based on observed data. Meteorological forcing (wind, solar radiation, and net surface heat flux) was obtained from NOAA real observations and National Center for Environmental Prediction North American Regional Analysis outputs. The model was run in parallel with 48 cores using a time step of 2.5 seconds. It took …

A novel electromagnetic solver with mesh refinement capability was implemented in Warp. The solver allows for calculations in 2-1/2 and 3 dimensions, includes the standard Yee stencil, and the Cole-Karkkainen stencil for lower numerical dispersion along the principal axes. Warp implementation of the Cole-Karkkainen stencil includes an extension to perfectly matched layers (PML) for absorption of waves, and is preserving the conservation property of charge conserving current deposition schemes, like the Buneman-Villanesor and Esirkepov methods. Warp's mesh refinement framework (originally developed for electrostatic calculations) was augmented to allow for electromagnetic capability, following the methodology presented in [1] extended to an arbitrary number of refinement levels. Other developments include a generalized particle injection method, internal conductors using stair-cased approximation, and subcycling of particle pushing. The solver runs in parallel using MPI message passing, with a choice at runtime of 1D, 2D and 3D domain decomposition, and is shown to scale linearly on a test problem up-to 32,768 CPUs. The novel solver was tested on the modeling of filamentation instability, fast ignition, ion beam induced plasma wake, and laser plasma acceleration.

A neutron source for neutron resonance spectroscopy (NRS) has been developed using high intensity, short pulse lasers. This measurement technique will allow for robust measurements of interior ion temperature of laser-shocked materials and provide insight into equation of state (EOS) measurements. The neutron generation technique uses protons accelerated by lasers off of Cu foils to create neutrons in LiF, through (p,n) reactions with {sup 7}Li and {sup 19}F. The distribution of the incident proton beam has been diagnosed using radiochromic film (RCF). This distribution is used as the input for a (p,n) neturon prediction code which is compared to experimentally measured neutron yields. From this calculation, a total fluence of 1.8 x 10{sup 9} neutrons is infered, which is shown to be a reasonable amount for NRS temperature measurement.

A series of bis(3-hydroxy-N-methyl-pyridin-2-one) ligands was synthesized, and their respective uranyl complexes were characterized by single crystal X-ray diffraction analyses. These structures were inspected for high-energy conformations and evaluated using a series of metrics to measure co-planarity of chelating moieties with each other and the uranyl coordination plane, as well as to measure coordinative crowding about the uranyl dication. Both very short (ethyl, 3,4-thiophene and o-phenylene) and very long ({alpha},{alpha}{prime}-m-xylene and 1,8-fluorene) linkers provide optimal ligand geometries about the uranyl cation, resulting in planar, unstrained molecular arrangements. The planarity of the rigid linkers also suggests there is a degree of pre-organization for a planar coordination mode that is ideal for uranyl-selective ligand design. Comparison of intramolecular N{sub amide}-O{sub phenolate} distances and {sup 1}H NMR chemical shifts of amide protons supports earlier results that short linkers provide the optimal geometry for intramolecular hydrogen bonding.

Under this project we have developed methods that allow the reconstruction of past {sup 14}C levels of the surface waters of the subpolar North Pacific Ocean by measuring the {sup 14}C contents of archived salmon scales. The overall goal of this research was to reduce of the uncertainty in the uptake of fossil CO{sub 2} by the oceans and thereby improve the quantification of the global carbon cycle and to elucidate the fate of anthropogenic CO{sub 2}. Ocean General Circulation Models (OGCMs), with their three dimensional global spatial coverage and temporal modeling capabilities, provide the best route to accurately calculating the total uptake of CO{sub 2} by the oceans and, hence, to achieving the desired reduction in uncertainty. {sup 14}C has played, and continues to play, a central role in the validation of the OGCMs calculations, particularly with respect to those model components which govern the uptake of CO{sub 2} from the atmosphere and the transport of this carbon within the oceans. Under this project, we have developed time-series records of the {sup 14}C levels of the surface waters of three areas of the subpolar North Pacific Ocean. As the previously available data on the time-history of oceanic surface water …

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IVery High Temperature Reactors (VHTR) utilize the TRISO microsphere as the fundamental fuel unit in the core. The TRISO microsphere (~ 1- mm diameter) is composed of a UO2 kernel surrounded by a porous pyrolytic graphite buffer, an inner pyrolytic graphite layer, a silicon carbide (SiC) coating, and an outer pyrolytic graphite layer. The U-235 enrichment of the fuel is expected to range from 4% – 10% (higher enrichments are also being considered). The layer/coating system that surrounds the UO2 kernel acts as the containment and main barrier against the environmental release of radioactivity. To understand better the behavior of this fuel under in-core conditions (e.g., high temperature, intense fast neutron flux, etc.), the US Department of Energy (DOE) is launching a fuel testing program that will take place at the Advanced Test Reactor (ATR) located at Idaho National Laboratory (INL). During this project North Carolina State University (NCSU) researchers will collaborate with INL staff for establishing an optimized system for fuel monitoring for the ATR tests. In addition, it is expected that the developed system and methods will be of general use for fuel failure monitoring in gas cooled VHTRs.

A TRACE/PARCS input model has been developed in order to be able to analyze anticipated transients without scram (ATWS) in a boiling water reactor. The model is based on one developed previously for the Browns Ferry reactor for doing loss-of-coolant accident analysis. This model was updated by adding the control systems needed for ATWS and a core model using PARCS. The control systems were based on models previously developed for the TRAC-B code. The PARCS model is based on information (e.g., exposure and moderator density (void) history distributions) obtained from General Electric Hitachi and cross sections for GE14 fuel obtained from an independent source. The model is able to calculate an ATWS, initiated by the closure of main steam isolation valves, with recirculation pump trip, water level control, injection of borated water from the standby liquid control system and actuation of the automatic depres-surization system. The model is not considered complete and recommendations are made on how it should be improved.

Multiple sets of chemotaxis genes including three cheA homologs were identified in the genome sequence of the anaerobic bacterium Desulfovibrio vulgaris Hildenborough. Each CheA is a histidine kinase (HK) and part of a two component signal transduction system. Knock out mutants in the three cheA genes were created using single cross-over homologous recombination insertion. We studied the phenotypes of the cheA mutants in detail and discovered that ?cheA-3 has a non swarming/swimming phenotype both in the soft agar plates and Palleroni chamber assays. CheA-3 shows similarity to the Shewanella oneidensis CheA-3 and the Vibrio cholerae CheA-2 that are responsible for chemotaxis in the respective organisms. We did not find any morphological or structural differences between the three Delta cheA mutants and the wild type cells in electron microscopy. Our results from these studies are presented.

This paper presents an approach to accomplish synthetic aperture radar (SAR) image segmentation, which are corrupted by speckle noise. Some ordinary segmentation techniques may require speckle filtering previously. Our approach performs radar image segmentation using the original noisy pixels as input data, eliminating preprocessing steps, an advantage over most of the current methods. The algorithm comprises a statistical region growing procedure combined with hierarchical region merging to extract regions of interest from SAR images. The region growing step over-segments the input image to enable region aggregation by employing a combination of the Kolmogorov-Smirnov (KS) test with a hierarchical stepwise optimization (HSWO) algorithm for the process coordination. We have tested and assessed the proposed technique on artificially speckled image and real SAR data containing different types of targets.

The objective of this survey was to obtain user feedback to, among other things, determine how to organize the exponentially growing data within the Atmospheric Radiation Measurement (ARM) Climate Research Facility, and identify users’ preferred data analysis system. The survey findings appear to have met this objective, having received approximately 300 responses that give insight into the type of work users perform, usage of the data, percentage of data analysis users might perform on an ARM-hosted computing resource, downloading volume level where users begin having reservations, opinion about usage if given more powerful computing resources (including ability to manipulate data), types of tools that would be most beneficial to them, preferred programming language and data analysis system, level of importance for certain types of capabilities, and finally, level of interest in participating in a code-sharing community.

Final Closeout report for DE-FG02-02ER41223

Iron biominerals can form in neutral pH microaerophilic environments where microbes both catalyze iron oxidation and create polymers that localize mineral precipitation. In order to classify the microbial polymers that influence FeOOH mineralogy, we studied the organic and mineral components of biominerals using scanning transmission X-ray microscopy (STXM), micro X-ray fluorescence ({mu}XRF) microscopy, and high-resolution transmission electron microscopy (HRTEM). We focused on iron microbial mat samples from a creek and abandoned mine; these samples are dominated by iron oxyhydroxide-coated structures with sheath, stalk, and filament morphologies. In addition, we characterized the mineralized products of an iron-oxidizing, stalk-forming bacterial culture isolated from the mine. In both natural and cultured samples, microbial polymers were found to be acidic polysaccharides with carboxyl functional groups, strongly spatially correlated with iron oxyhydroxide distribution patterns. Organic fibrils collect FeOOH and control its recrystallization, in some cases resulting in oriented crystals with high aspect ratios. The impact of polymers is particularly pronounced as the materials age. Synthesis experiments designed to mimic the biomineralization processes show that the polysaccharide carboxyl groups bind dissolved iron strongly but release it as mineralization proceeds. Our results suggest that carboxyl groups of acidic polysaccharides are produced by different microorganisms to create a …

In 2008, NANA Regional Corporation (NRC) assessed geothermal energy potential in the NANA region for both heat and/or electricity production. The Geothermal Assessment Project (GAP) was a systematic process that looked at community resources and the community's capacity and desire to develop these resources. In October 2007, the US Department of Energy's Tribal Energy Program awarded grant DE-FG36-07GO17075 to NRC for the GAP studies. Two moderately remote sites in the NANA region were judged to have the most potential for geothermal development: (1) Granite Mountain, about 40 miles south of Buckland, and (2) the Division Hot Springs area in the Purcell Mountains, about 40 miles south of Shungnak and Kobuk. Data were collected on-site at Granite Mountain Hot Springs in September 2009, and at Division Hot Springs in April 2010. Although both target geothermal areas could be further investigated with a variety of exploration techniques such as a remote sensing study, a soil geochemical study, or ground-based geophysical surveys, it was recommended that on-site or direct heat use development options are more attractive at this time, rather than investigations aimed more at electric power generation.

We present a detailed analysis of the structural and magnetic properties of solution-grown PtCo-CdS hybrid structures in comparison to similar free-standing PtCo alloy nanoparticles. X-ray absorption spectroscopy is utilized as a sensitive probe for identifying subtle differences in the structure of the hybrid materials. We found that the growth of bimetallic tips on a CdS nanorod substrate leads to a more complex nanoparticle structure composed of a PtCo alloy core and thin CoO shell. The core-shell architecture is an unexpected consequence of the different nanoparticle growth mechanism on the nanorod tip, as compared to free growth in solution. Magnetic measurements indicate that the PtCo-CdS hybrid structures are superparamagnetic despite the presence of a CoO shell. The use of X-ray spectroscopic techniques to detect minute differences in atomic structure and bonding in complex nanosystems makes it possible to better understand and predict catalytic or magnetic properties for nanoscale bimetallic hybrid materials.

To enable detailed investigations of early stage hydrothermal plume formation and abiotic and biotic plume processes we developed a new oceanographic tool. The Suspended Particulate Rosette sampling system has been designed to collect geochemical and microbial samples from the rising portion of deep-sea hydrothermal plumes. It can be deployed on a remotely operated vehicle for sampling rising plumes, on a wire-deployed water rosette for spatially discrete sampling of non-buoyant hydrothermal plumes, or on a fixed mooring in a hydrothermal vent field for time series sampling. It has performed successfully during both its first mooring deployment at the East Pacific Rise and its first remotely-operated vehicle deployments along the Mid-Atlantic Ridge. It is currently capable of rapidly filtering 24 discrete large-water-volume samples (30-100 L per sample) for suspended particles during a single deployment (e.g. >90 L per sample at 4-7 L per minute through 1 {mu}m pore diameter polycarbonate filters). The Suspended Particulate Rosette sampler has been designed with a long-term goal of seafloor observatory deployments, where it can be used to collect samples in response to tectonic or other events. It is compatible with in situ optical sensors, such as laser Raman or visible reflectance spectroscopy systems, enabling in situ …

The speciation of Cr(VI) in Cromite Ore Processing Residue was investigated by means of bulk XRD, and a combination of micro-XRF, -XAS and -XRD at the Advanced Light Source (ALS), Berkeley, CA, U.S.A.. Bulk XRD yielded one group of phases that contained explicitly Cr(VI) in their structure, Calcium Aluminum Chromium Oxide Hydrates, accounting for 60% of the total Cr(VI). Micro-analyses at ALS yielded complimentary information, confirming that hydrogarnets and hydrotalcites, two mineral groups that can host Cr(VI) in their structure by substitution, were indeed Cr(VI) sinks. Chromatite (CaCrO4) was also identified by micro-XRD, which was not possible with bulk methods due to its low content. The acquisition of micro-XRF elemental maps enabled not only the identification of Cr(VI)-binding phases, but also the understanding of their location within the matrix. This information is invaluable when designing Cr(VI) treatment, to optimize release and availability for reduction.

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Flowsheets for the dissolution of aluminum-clad spent nuclear fuel have been proposed using 0.002 M mercuric nitrate catalyst in 5 to 6 M nitric acid. Previous calculations for flammable gas control during the dissolution of spent nuclear fuel have been extended to cover a range of dissolver purge rates from 40 to 55 scfm. A range of dissolver solution volumes from 12000 to 15000 liters were considered for the large H-Canyon dissolver (6.4D). Depending on the purge rate, anywhere from four to six bundles of MURR fuel can be initially charged to the dissolver (6.4D). For successive charges where the dissolver solution already contains 0.002 M mercury catalyst and the dissolved aluminum from five bundles of MURR fuel, five to nine bundles of additional fuel can be charged depending on the purge rate and the dissolver solution volume. Similar calculations have been performed for the small H-Canyon dissolver (6.1D) for solution volumes that ranged from 6000 to 7500 liters and purge rates from 40 to 55 scfm. The limitations on the initial charge are four to six bundles depending on the purge rate. The aluminum from four bundles of fuel in an initial charge will allow nine to ten bundles …